MiMeDB: Showing metabocard for 1,2-Dioctadecanoyl-sn-glycerol (MMDBc0031686)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:44:21 UTC

Update Date

2022-08-31 18:23:28 UTC

Metabolite ID

MMDBc0031686

Metabolite Identification

Common Name

1,2-Dioctadecanoyl-sn-glycerol

Description

1,2-dioctadecanoyl-sn-glycerol is a member of the chemical class known as Diacylglycerols. These are glycerides consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. 1,2-dioctadecanoyl-sn-glycerol is an intermediate in the synthesis of phopsholipids and glycerolipids with a pair of C18 chains.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652303302019482D          

 45 44  0  0  1  0            999 V2000
   22.6840   -4.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0090   -4.8726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.3338   -4.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3592   -4.8726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6587   -4.8726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4821   -5.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5967   -5.6819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7981   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5126   -4.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2271   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9415   -4.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6560   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3705   -4.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0850   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7995   -4.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5139   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2284   -4.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9429   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6573   -4.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3719   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0863   -4.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8008   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5153   -4.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2297   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9442   -4.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9442   -3.6351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6216   -5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360   -6.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0505   -5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7650   -6.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4795   -5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1940   -6.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9085   -5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6229   -6.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3374   -5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0519   -6.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7663   -5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4808   -6.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1953   -5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9098   -6.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6243   -5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3387   -6.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0532   -5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7677   -6.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7677   -6.8897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
  5 25  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  2  0  0  0  0
  6 44  1  0  0  0  0
M  END

HMDB0007158
     RDKit          3D
DG(18:0/18:0/0:0)
120119  0  0  0  0  0  0  0  0999 V2000
   16.4303   -0.1916    1.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4058   -0.6497    2.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5286    0.5561    2.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8604    1.0267    1.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0127    2.1912    1.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2618    2.8735    0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1693    2.1831   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4525    0.9025   -0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2151    0.4211   -1.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0718    0.2441   -0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8429   -0.2713   -1.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6571   -0.4489   -0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5081   -1.0180   -1.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0968   -0.1552   -2.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    1.2029   -2.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5346    1.5199   -1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1629    1.0907   -1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9621   -0.3638   -1.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1064   -1.1553   -2.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5849   -0.8921   -0.1654 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3047   -2.1202    0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -2.9652   -0.2033 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5150   -3.9160   -1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591   -3.4601   -2.5923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0694   -2.4301   -0.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1250   -2.7694    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415   -3.6450    1.4468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4834   -2.1042    0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628   -1.1067   -0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5382   -0.3176   -1.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7080   -0.9503   -1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5207   -1.9491   -1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1501   -1.5295    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0787   -0.3319    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7508    0.1439    1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6307    1.3189    0.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7092    1.0098   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5851   -0.0878    0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6614   -0.4261   -0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.8520    1.9786    1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0761    2.6160    2.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9847    1.4927    2.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7649    0.8326    1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2822   -0.9162    1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8451    3.8761    1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3552    2.0202    0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3296    0.9499   -1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5109    0.1020    0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4863   -0.4891   -2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9219    1.2557   -2.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7571    1.2428   -0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6714    0.5175   -2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8945   -1.1231    0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    0.5195   -0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6371   -1.2651   -0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8578   -2.0350   -1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454   -0.0143   -3.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2694   -2.7492    0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869   -3.7533    0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4959   -4.4101   -1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229   -4.7745   -1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2047   -2.6831   -2.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2671   -2.8307    0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6080   -1.5357    1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5539   -0.3393   -0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4471   -2.1691   -1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
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  6  7  1  0
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  9 10  1  0
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M  END


  Mrv1652303302019482D          

 45 44  0  0  1  0            999 V2000
   22.6840   -4.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0090   -4.8726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.3338   -4.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3592   -4.8726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6587   -4.8726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4821   -5.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5967   -5.6819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7981   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5126   -4.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2271   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9415   -4.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6560   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3705   -4.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0850   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7995   -4.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5139   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2284   -4.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9429   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3719   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0863   -4.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.9442   -3.6351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3360   -6.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0505   -5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7650   -6.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4795   -5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1940   -6.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3374   -5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1953   -5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9098   -6.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6243   -5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3387   -6.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0532   -5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7677   -6.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7677   -6.8897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
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 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
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 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
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 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
  5 25  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
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 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  2  0  0  0  0
  6 44  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031686

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C39H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,40H,3-36H2,1-2H3/t37-/m0/s1

> <INCHI_KEY>
UHUSDOQQWJGJQS-QNGWXLTQSA-N

> <FORMULA>
C39H76O5

> <MOLECULAR_WEIGHT>
625.0177

> <EXACT_MASS>
624.569275542

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
83.20329128351689

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-(octadecanoyloxy)propan-2-yl octadecanoate

> <ALOGPS_LOGP>
10.36

> <JCHEM_LOGP>
13.781368442000002

> <ALOGPS_LOGS>
-7.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572557

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477273775563

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
186.1029

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacyl glycerol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0007158
     RDKit          3D
DG(18:0/18:0/0:0)
120119  0  0  0  0  0  0  0  0999 V2000
   16.4303   -0.1916    1.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4058   -0.6497    2.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5286    0.5561    2.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8604    1.0267    1.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0127    2.1912    1.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2618    2.8735    0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1693    2.1831   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4525    0.9025   -0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2151    0.4211   -1.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0718    0.2441   -0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8429   -0.2713   -1.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6571   -0.4489   -0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5081   -1.0180   -1.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0968   -0.1552   -2.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    1.2029   -2.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5346    1.5199   -1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1629    1.0907   -1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9621   -0.3638   -1.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1064   -1.1553   -2.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5849   -0.8921   -0.1654 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3047   -2.1202    0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -2.9652   -0.2033 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5150   -3.9160   -1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591   -3.4601   -2.5923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0694   -2.4301   -0.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1250   -2.7694    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415   -3.6450    1.4468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4834   -2.1042    0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628   -1.1067   -0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5382   -0.3176   -1.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7080   -0.9503   -1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5207   -1.9491   -1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1501   -1.5295    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0787   -0.3319    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7508    0.1439    1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6307    1.3189    0.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7092    1.0098   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5851   -0.0878    0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6614   -0.4261   -0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5649    0.6511   -0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4511    1.2733    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8520    1.9786    1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0761    2.6160    2.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9847    1.4927    2.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7649    0.8326    1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2822   -0.9162    1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9632   -0.2179    0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8944   -0.9918    3.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7349   -1.4397    1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1072    1.3759    3.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7130    0.1775    3.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3761    0.1637    0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7223    1.3761    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    1.9655    2.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6671    2.9977    2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0047    3.2521   -0.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8451    3.8761    1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3552    2.0202    0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6339    2.8905   -0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3296    0.9499   -1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5109    0.1020    0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4863   -0.4891   -2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9219    1.2557   -2.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7571    1.2428   -0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3274   -0.4226    0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0946   -1.1957   -1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6714    0.5175   -2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8945   -1.1231    0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    0.5195   -0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6371   -1.2651   -0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8578   -2.0350   -1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454   -0.0143   -3.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4824   -0.7681   -3.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5206    1.8184   -3.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5723    1.7440   -1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7790    1.1931   -0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4861    2.6603   -1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109    1.5674   -0.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7123    1.5163   -2.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821   -1.9710    1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2694   -2.7492    0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869   -3.7533    0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4959   -4.4101   -1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229   -4.7745   -1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2047   -2.6831   -2.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2671   -2.8307    0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6080   -1.5357    1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5539   -0.3393   -0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8919   -1.5978   -1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7872    0.4009   -0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1276    0.4184   -1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3559   -1.4186   -2.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4143   -0.1466   -2.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0938   -2.9550   -0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4471   -2.1691   -1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8265   -2.3464    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4569   -1.3347    1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5322    0.4719   -0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8796   -0.6458   -0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2748   -0.6424    1.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9431    0.5429    1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0723    1.7888    1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0045    2.1281    0.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2813    0.7444   -1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2846    1.9410   -0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8964   -1.0118    0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8843    0.1604    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2196   -1.3116    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2655   -0.8919   -1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2588    0.2838   -1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9797    1.4516   -1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1569    0.4428    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1148    2.0110   -0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1734    2.7603    0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4785    1.3006    2.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5579    3.3023    1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6653    3.0888    2.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6203    1.9028    3.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3885    0.6258    2.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6744    1.1750    1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  0
  6 57  1  0
  7 58  1  0
  7 59  1  0
  8 60  1  0
  8 61  1  0
  9 62  1  0
  9 63  1  0
 10 64  1  0
 10 65  1  0
 11 66  1  0
 11 67  1  0
 12 68  1  0
 12 69  1  0
 13 70  1  0
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 14 72  1  0
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 21 80  1  0
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 22 82  1  1
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 34 98  1  0
 34 99  1  0
 35100  1  0
 35101  1  0
 36102  1  0
 36103  1  0
 37104  1  0
 37105  1  0
 38106  1  0
 38107  1  0
 39108  1  0
 39109  1  0
 40110  1  0
 40111  1  0
 41112  1  0
 41113  1  0
 42114  1  0
 42115  1  0
 43116  1  0
 43117  1  0
 44118  1  0
 44119  1  0
 44120  1  0
M  END

HEADER    PROTEIN                                 30-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAR-20         0                                  
HETATM    1  C   UNK     0      42.343  -8.368   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      41.083  -9.096   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      39.823  -8.368   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      43.604  -9.096   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      38.563  -9.096   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      40.100 -10.551   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      42.181 -10.606   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      14.556  -9.096   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.890  -8.326   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.224  -9.096   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.557  -8.326   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.891  -9.096   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.225  -8.326   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.559  -9.096   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.892  -8.326   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.226  -9.096   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.560  -8.326   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      27.893  -9.096   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.227  -8.326   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      30.561  -9.096   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      31.894  -8.326   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      33.228  -9.096   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      34.562  -8.326   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      35.895  -9.096   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      37.229  -8.326   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      37.229  -6.786   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      16.094 -10.551   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.427 -11.321   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.761 -10.551   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.095 -11.321   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.428 -10.551   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      22.762 -11.321   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.096 -10.551   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      25.429 -11.321   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      26.763 -10.551   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      28.097 -11.321   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      29.430 -10.551   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      30.764 -11.321   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      32.098 -10.551   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      33.432 -11.321   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      34.765 -10.551   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      36.099 -11.321   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      37.433 -10.551   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      38.766 -11.321   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      38.766 -12.861   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6    7                                             
CONECT    3    2    5                                                       
CONECT    4    1                                                            
CONECT    5    3   25                                                       
CONECT    6    2   44                                                       
CONECT    7    2                                                            
CONECT    8    9                                                            
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26    5                                                  
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45    6                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   88    0
END

COMPND    HMDB0007158
HETATM    1  C1  UNL     1      16.430  -0.192   1.297  1.00  0.00           C  
HETATM    2  C2  UNL     1      15.406  -0.650   2.318  1.00  0.00           C  
HETATM    3  C3  UNL     1      14.529   0.556   2.668  1.00  0.00           C  
HETATM    4  C4  UNL     1      13.860   1.027   1.351  1.00  0.00           C  
HETATM    5  C5  UNL     1      13.013   2.191   1.678  1.00  0.00           C  
HETATM    6  C6  UNL     1      12.262   2.873   0.606  1.00  0.00           C  
HETATM    7  C7  UNL     1      11.169   2.183  -0.074  1.00  0.00           C  
HETATM    8  C8  UNL     1      11.453   0.903  -0.759  1.00  0.00           C  
HETATM    9  C9  UNL     1      10.215   0.421  -1.532  1.00  0.00           C  
HETATM   10  C10 UNL     1       9.072   0.244  -0.568  1.00  0.00           C  
HETATM   11  C11 UNL     1       7.843  -0.271  -1.343  1.00  0.00           C  
HETATM   12  C12 UNL     1       6.657  -0.449  -0.439  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.508  -1.018  -1.210  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.097  -0.155  -2.364  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.655   1.203  -2.063  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.535   1.520  -1.195  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.163   1.091  -1.438  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.962  -0.364  -1.363  1.00  0.00           C  
HETATM   19  O1  UNL     1       2.106  -1.155  -2.302  1.00  0.00           O  
HETATM   20  O2  UNL     1       1.585  -0.892  -0.165  1.00  0.00           O  
HETATM   21  C19 UNL     1       1.305  -2.120   0.323  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.217  -2.965  -0.203  1.00  0.00           C  
HETATM   23  C21 UNL     1       0.515  -3.916  -1.319  1.00  0.00           C  
HETATM   24  O3  UNL     1       0.359  -3.460  -2.592  1.00  0.00           O  
HETATM   25  O4  UNL     1      -1.069  -2.430  -0.237  1.00  0.00           O  
HETATM   26  C22 UNL     1      -2.125  -2.769   0.567  1.00  0.00           C  
HETATM   27  O5  UNL     1      -1.942  -3.645   1.447  1.00  0.00           O  
HETATM   28  C23 UNL     1      -3.483  -2.104   0.393  1.00  0.00           C  
HETATM   29  C24 UNL     1      -3.363  -1.107  -0.685  1.00  0.00           C  
HETATM   30  C25 UNL     1      -4.538  -0.318  -1.102  1.00  0.00           C  
HETATM   31  C26 UNL     1      -5.708  -0.950  -1.697  1.00  0.00           C  
HETATM   32  C27 UNL     1      -6.521  -1.949  -1.013  1.00  0.00           C  
HETATM   33  C28 UNL     1      -7.150  -1.530   0.283  1.00  0.00           C  
HETATM   34  C29 UNL     1      -8.079  -0.332   0.020  1.00  0.00           C  
HETATM   35  C30 UNL     1      -8.751   0.144   1.269  1.00  0.00           C  
HETATM   36  C31 UNL     1      -9.631   1.319   0.928  1.00  0.00           C  
HETATM   37  C32 UNL     1     -10.709   1.010  -0.079  1.00  0.00           C  
HETATM   38  C33 UNL     1     -11.585  -0.088   0.500  1.00  0.00           C  
HETATM   39  C34 UNL     1     -12.661  -0.426  -0.435  1.00  0.00           C  
HETATM   40  C35 UNL     1     -13.565   0.651  -0.838  1.00  0.00           C  
HETATM   41  C36 UNL     1     -14.451   1.273   0.132  1.00  0.00           C  
HETATM   42  C37 UNL     1     -13.852   1.979   1.283  1.00  0.00           C  
HETATM   43  C38 UNL     1     -15.076   2.616   2.033  1.00  0.00           C  
HETATM   44  C39 UNL     1     -15.985   1.493   2.450  1.00  0.00           C  
HETATM   45  H1  UNL     1      16.765   0.833   1.524  1.00  0.00           H  
HETATM   46  H2  UNL     1      17.282  -0.916   1.354  1.00  0.00           H  
HETATM   47  H3  UNL     1      15.963  -0.218   0.303  1.00  0.00           H  
HETATM   48  H4  UNL     1      15.894  -0.992   3.246  1.00  0.00           H  
HETATM   49  H5  UNL     1      14.735  -1.440   1.919  1.00  0.00           H  
HETATM   50  H6  UNL     1      15.107   1.376   3.107  1.00  0.00           H  
HETATM   51  H7  UNL     1      13.713   0.177   3.294  1.00  0.00           H  
HETATM   52  H8  UNL     1      13.376   0.164   0.943  1.00  0.00           H  
HETATM   53  H9  UNL     1      14.722   1.376   0.716  1.00  0.00           H  
HETATM   54  H10 UNL     1      12.286   1.966   2.517  1.00  0.00           H  
HETATM   55  H11 UNL     1      13.667   2.998   2.172  1.00  0.00           H  
HETATM   56  H12 UNL     1      13.005   3.252  -0.200  1.00  0.00           H  
HETATM   57  H13 UNL     1      11.845   3.876   1.008  1.00  0.00           H  
HETATM   58  H14 UNL     1      10.355   2.020   0.718  1.00  0.00           H  
HETATM   59  H15 UNL     1      10.634   2.891  -0.786  1.00  0.00           H  
HETATM   60  H16 UNL     1      12.330   0.950  -1.384  1.00  0.00           H  
HETATM   61  H17 UNL     1      11.511   0.102   0.058  1.00  0.00           H  
HETATM   62  H18 UNL     1      10.486  -0.489  -2.073  1.00  0.00           H  
HETATM   63  H19 UNL     1       9.922   1.256  -2.223  1.00  0.00           H  
HETATM   64  H20 UNL     1       8.757   1.243  -0.194  1.00  0.00           H  
HETATM   65  H21 UNL     1       9.327  -0.423   0.274  1.00  0.00           H  
HETATM   66  H22 UNL     1       8.095  -1.196  -1.871  1.00  0.00           H  
HETATM   67  H23 UNL     1       7.671   0.518  -2.113  1.00  0.00           H  
HETATM   68  H24 UNL     1       6.895  -1.123   0.413  1.00  0.00           H  
HETATM   69  H25 UNL     1       6.311   0.520  -0.009  1.00  0.00           H  
HETATM   70  H26 UNL     1       4.637  -1.265  -0.558  1.00  0.00           H  
HETATM   71  H27 UNL     1       5.858  -2.035  -1.568  1.00  0.00           H  
HETATM   72  H28 UNL     1       6.045  -0.014  -3.028  1.00  0.00           H  
HETATM   73  H29 UNL     1       4.482  -0.768  -3.055  1.00  0.00           H  
HETATM   74  H30 UNL     1       4.521   1.818  -3.029  1.00  0.00           H  
HETATM   75  H31 UNL     1       5.572   1.744  -1.624  1.00  0.00           H  
HETATM   76  H32 UNL     1       3.779   1.193  -0.113  1.00  0.00           H  
HETATM   77  H33 UNL     1       3.486   2.660  -1.029  1.00  0.00           H  
HETATM   78  H34 UNL     1       1.511   1.567  -0.642  1.00  0.00           H  
HETATM   79  H35 UNL     1       1.712   1.516  -2.382  1.00  0.00           H  
HETATM   80  H36 UNL     1       1.082  -1.971   1.443  1.00  0.00           H  
HETATM   81  H37 UNL     1       2.269  -2.749   0.416  1.00  0.00           H  
HETATM   82  H38 UNL     1       0.087  -3.753   0.698  1.00  0.00           H  
HETATM   83  H39 UNL     1       1.496  -4.410  -1.135  1.00  0.00           H  
HETATM   84  H40 UNL     1      -0.223  -4.775  -1.217  1.00  0.00           H  
HETATM   85  H41 UNL     1      -0.205  -2.683  -2.714  1.00  0.00           H  
HETATM   86  H42 UNL     1      -4.267  -2.831   0.373  1.00  0.00           H  
HETATM   87  H43 UNL     1      -3.608  -1.536   1.367  1.00  0.00           H  
HETATM   88  H44 UNL     1      -2.554  -0.339  -0.425  1.00  0.00           H  
HETATM   89  H45 UNL     1      -2.892  -1.598  -1.605  1.00  0.00           H  
HETATM   90  H46 UNL     1      -4.787   0.401  -0.265  1.00  0.00           H  
HETATM   91  H47 UNL     1      -4.128   0.418  -1.880  1.00  0.00           H  
HETATM   92  H48 UNL     1      -5.356  -1.419  -2.683  1.00  0.00           H  
HETATM   93  H49 UNL     1      -6.414  -0.147  -2.110  1.00  0.00           H  
HETATM   94  H50 UNL     1      -6.094  -2.955  -0.916  1.00  0.00           H  
HETATM   95  H51 UNL     1      -7.447  -2.169  -1.680  1.00  0.00           H  
HETATM   96  H52 UNL     1      -7.827  -2.346   0.611  1.00  0.00           H  
HETATM   97  H53 UNL     1      -6.457  -1.335   1.094  1.00  0.00           H  
HETATM   98  H54 UNL     1      -7.532   0.472  -0.512  1.00  0.00           H  
HETATM   99  H55 UNL     1      -8.880  -0.646  -0.698  1.00  0.00           H  
HETATM  100  H56 UNL     1      -9.275  -0.642   1.819  1.00  0.00           H  
HETATM  101  H57 UNL     1      -7.943   0.543   1.931  1.00  0.00           H  
HETATM  102  H58 UNL     1     -10.072   1.789   1.834  1.00  0.00           H  
HETATM  103  H59 UNL     1      -9.005   2.128   0.471  1.00  0.00           H  
HETATM  104  H60 UNL     1     -10.281   0.744  -1.061  1.00  0.00           H  
HETATM  105  H61 UNL     1     -11.285   1.941  -0.214  1.00  0.00           H  
HETATM  106  H62 UNL     1     -10.896  -1.012   0.653  1.00  0.00           H  
HETATM  107  H63 UNL     1     -11.884   0.160   1.489  1.00  0.00           H  
HETATM  108  H64 UNL     1     -13.220  -1.312   0.014  1.00  0.00           H  
HETATM  109  H65 UNL     1     -12.266  -0.892  -1.396  1.00  0.00           H  
HETATM  110  H66 UNL     1     -14.259   0.284  -1.707  1.00  0.00           H  
HETATM  111  H67 UNL     1     -12.980   1.452  -1.434  1.00  0.00           H  
HETATM  112  H68 UNL     1     -15.157   0.443   0.505  1.00  0.00           H  
HETATM  113  H69 UNL     1     -15.115   2.011  -0.432  1.00  0.00           H  
HETATM  114  H70 UNL     1     -13.173   2.760   0.970  1.00  0.00           H  
HETATM  115  H71 UNL     1     -13.478   1.301   2.089  1.00  0.00           H  
HETATM  116  H72 UNL     1     -15.558   3.302   1.329  1.00  0.00           H  
HETATM  117  H73 UNL     1     -14.665   3.089   2.944  1.00  0.00           H  
HETATM  118  H74 UNL     1     -16.620   1.903   3.286  1.00  0.00           H  
HETATM  119  H75 UNL     1     -15.389   0.626   2.789  1.00  0.00           H  
HETATM  120  H76 UNL     1     -16.674   1.175   1.654  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3   48   49
CONECT    3    4   50   51
CONECT    4    5   52   53
CONECT    5    6   54   55
CONECT    6    7   56   57
CONECT    7    8   58   59
CONECT    8    9   60   61
CONECT    9   10   62   63
CONECT   10   11   64   65
CONECT   11   12   66   67
CONECT   12   13   68   69
CONECT   13   14   70   71
CONECT   14   15   72   73
CONECT   15   16   74   75
CONECT   16   17   76   77
CONECT   17   18   78   79
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   80   81
CONECT   22   23   25   82
CONECT   23   24   83   84
CONECT   24   85
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29   86   87
CONECT   29   30   88   89
CONECT   30   31   90   91
CONECT   31   32   92   93
CONECT   32   33   94   95
CONECT   33   34   96   97
CONECT   34   35   98   99
CONECT   35   36  100  101
CONECT   36   37  102  103
CONECT   37   38  104  105
CONECT   38   39  106  107
CONECT   39   40  108  109
CONECT   40   41  110  111
CONECT   41   42  112  113
CONECT   42   43  114  115
CONECT   43   44  116  117
CONECT   44  118  119  120
END

HMDB0007158
     RDKit          3D
DG(18:0/18:0/0:0)
120119  0  0  0  0  0  0  0  0999 V2000
   16.4303   -0.1916    1.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4058   -0.6497    2.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5286    0.5561    2.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8604    1.0267    1.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0127    2.1912    1.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2618    2.8735    0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1693    2.1831   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4525    0.9025   -0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2151    0.4211   -1.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0718    0.2441   -0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8429   -0.2713   -1.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6571   -0.4489   -0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5081   -1.0180   -1.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0968   -0.1552   -2.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    1.2029   -2.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5346    1.5199   -1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1629    1.0907   -1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9621   -0.3638   -1.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1064   -1.1553   -2.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5849   -0.8921   -0.1654 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3047   -2.1202    0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -2.9652   -0.2033 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5150   -3.9160   -1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591   -3.4601   -2.5923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0694   -2.4301   -0.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1250   -2.7694    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415   -3.6450    1.4468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4834   -2.1042    0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628   -1.1067   -0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5382   -0.3176   -1.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7080   -0.9503   -1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5207   -1.9491   -1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1501   -1.5295    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0787   -0.3319    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7508    0.1439    1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6307    1.3189    0.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7092    1.0098   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5851   -0.0878    0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6614   -0.4261   -0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5649    0.6511   -0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4511    1.2733    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8520    1.9786    1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0761    2.6160    2.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9847    1.4927    2.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7649    0.8326    1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2822   -0.9162    1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9632   -0.2179    0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8944   -0.9918    3.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7349   -1.4397    1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1072    1.3759    3.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7130    0.1775    3.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3761    0.1637    0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7223    1.3761    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    1.9655    2.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6671    2.9977    2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0047    3.2521   -0.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8451    3.8761    1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3552    2.0202    0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6339    2.8905   -0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3296    0.9499   -1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5109    0.1020    0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4863   -0.4891   -2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9219    1.2557   -2.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7571    1.2428   -0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0946   -1.1957   -1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6714    0.5175   -2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8945   -1.1231    0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    0.5195   -0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6371   -1.2651   -0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8578   -2.0350   -1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454   -0.0143   -3.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4824   -0.7681   -3.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5206    1.8184   -3.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5723    1.7440   -1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7790    1.1931   -0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4861    2.6603   -1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109    1.5674   -0.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7123    1.5163   -2.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821   -1.9710    1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0869   -3.7533    0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4959   -4.4101   -1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229   -4.7745   -1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3559   -1.4186   -2.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4143   -0.1466   -2.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0938   -2.9550   -0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4471   -2.1691   -1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5322    0.4719   -0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31 92  1  0
 31 93  1  0
 32 94  1  0
 32 95  1  0
 33 96  1  0
 33 97  1  0
 34 98  1  0
 34 99  1  0
 35100  1  0
 35101  1  0
 36102  1  0
 36103  1  0
 37104  1  0
 37105  1  0
 38106  1  0
 38107  1  0
 39108  1  0
 39109  1  0
 40110  1  0
 40111  1  0
 41112  1  0
 41113  1  0
 42114  1  0
 42115  1  0
 43116  1  0
 43117  1  0
 44118  1  0
 44119  1  0
 44120  1  0
M  END

Synonyms

Value	Source
(-)-(S)-Glycerin-1,2-distearat	ChEBI
(2S)-1,2-Bis-O-stearylglycerol	ChEBI
(2S)-3-Hydroxypropane-1,2-diyl distearoate	ChEBI
(S)-(-)-1,2-Distearoyl-sn-glycerol	ChEBI
(S)-1,2-Dioctadecanoylglycerol	ChEBI
(S)-1,2-Distearoylglycerol	ChEBI
(S)-2,3-Bis-stearoyloxy-propan-1-ol	ChEBI
1,2-Di-O-stearoyl-sn-glycerol	ChEBI
1,2-Distearoyl-sn-glycerol	ChEBI
Diacyl glycerol	ChEBI
(2S)-3-Hydroxypropane-1,2-diyl distearoic acid	Generator
DAG(36:0)	Lipid Annotator, HMDB
DAG(18:0/18:0)	Lipid Annotator, HMDB
Diacylglycerol(36:0)	Lipid Annotator, HMDB
DG(18:0/18:0/0:0)	Lipid Annotator
Diacylglycerol(18:0/18:0)	Lipid Annotator, HMDB
Diglyceride	Lipid Annotator, HMDB
DG(18:0/18:0)	Lipid Annotator, HMDB
1,2-distearoyl-rac-glycerol	Lipid Annotator, HMDB
Diacylglycerol	Lipid Annotator, HMDB
1,2-dioctadecanoyl-rac-glycerol	Lipid Annotator, HMDB
DG(36:0)	Lipid Annotator, HMDB

Molecular Formula

C₃₉H₇₆O₅

Average Mass

625.0177

Monoisotopic Mass

624.569275542

IUPAC Name

(2S)-1-hydroxy-3-(octadecanoyloxy)propan-2-yl octadecanoate

Traditional Name

diacyl glycerol

CAS Registry Number

Not Available

SMILES

[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C39H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,40H,3-36H2,1-2H3/t37-/m0/s1

InChI Key

UHUSDOQQWJGJQS-QNGWXLTQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Diradylglycerols

Direct Parent

1,2-diacylglycerols

Alternative Parents

Substituents

1,2-acyl-sn-glycerol
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

1,2-diacyl-sn-glycerol (CHEBI:41847 )
diacylglycerol 36:0 (CHEBI:41847 )
Diacylglycerols (LMGL02010037 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.7e-05 g/L	ALOGPS
logP	10.36	ALOGPS
logP	13.78	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Acidic)	14.58	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	38	ChemAxon
Refractivity	186.1 m³·mol⁻¹	ChemAxon
Polarizability	83.2 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-03dr-5151956000-f3cfe411b34b1c221b64	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("DG(18:0/18:0/0:0),1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-11-02	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 22V, positive	splash10-0a4i-0000009000-8e2b49808d5e3ba8021b	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 29V, positive	splash10-0a4i-7440009000-7ae5fe88175fdeb6fb5f	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 37V, positive	splash10-0a5a-9310001000-85fce82520a3cc11397a	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 52V, positive	splash10-0ac1-9100000000-a1f2263667fdc881e94c	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 59V, positive	splash10-0ac1-9100000000-3d9ba6996495929e12f1	2020-07-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000009000-b7a4da88d31b5bcc2c45	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-0009009000-1ba3fc9d6773d912e0ef	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0009009000-e19946aa33b3b6470f09	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05r3-1049008000-49dcad482d1f6cdbdb6c	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-066u-3197102000-2f093b5f0a07bfed3cb4	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0693-9373000000-93a030c229e94346a6e1	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00e9-1054009000-050434164c58cd42a01a	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-2095001000-85b9d03fc704e33c4ca1	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00lr-1091000000-17b8d9f52bf6076415d6	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000009000-4f85695573a777cd0fb7	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-0008009000-7bc5dee7fe55e1f72047	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0008009000-0348034e2d9f82dbea4a	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000009000-0c5603e78a419f79d9c2	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000009000-0c5603e78a419f79d9c2	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-0009001000-1fc1ebe517eccab43dab	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

All Tissues
Blood

Tissue Locations

All Tissues

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191890	Diacylglycerol kinase theta	Unknown	P52824	Homo sapiens
MMDBp0191891	Pancreatic triacylglycerol lipase	Enzyme	P16233	Homo sapiens
MMDBp0191892	1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-1	Unknown	Q9NQ66	Homo sapiens
MMDBp0191893	1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-4	Unknown	Q15147	Homo sapiens
MMDBp0191894	1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-2	Unknown	Q00722	Homo sapiens
MMDBp0191895	Diacylglycerol kinase gamma	Unknown	P49619	Homo sapiens
MMDBp0191896	Hepatic triacylglycerol lipase	Enzyme	P11150	Homo sapiens
MMDBp0191897	Lysosomal acid lipase/cholesteryl ester hydrolase	Enzyme	P38571	Homo sapiens
MMDBp0191898	1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-3	Unknown	Q01970	Homo sapiens
MMDBp0191899	Inactive pancreatic lipase-related protein 1	Enzyme	P54315	Homo sapiens
MMDBp0191900	1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-2	Unknown	P16885	Homo sapiens
MMDBp0191901	Lipid phosphate phosphohydrolase 2	Unknown	O43688	Homo sapiens
MMDBp0191902	Patatin-like phospholipase domain-containing protein 3	Enzyme	Q9NST1	Homo sapiens
MMDBp0191903	Diacylglycerol kinase alpha	Unknown	P23743	Homo sapiens
MMDBp0191904	Diacylglycerol kinase delta	Unknown	Q16760	Homo sapiens
MMDBp0191905	Diacylglycerol kinase epsilon	Unknown	P52429	Homo sapiens
MMDBp0191906	Gastric triacylglycerol lipase	Enzyme	P07098	Homo sapiens
MMDBp0191907	Lipid phosphate phosphohydrolase 1	Unknown	O14494	Homo sapiens
MMDBp0191908	Diacylglycerol kinase beta	Unknown	Q9Y6T7	Homo sapiens
MMDBp0191909	Endothelial lipase	Enzyme	Q9Y5X9	Homo sapiens
MMDBp0191910	Diacylglycerol kinase iota	Unknown	O75912	Homo sapiens
MMDBp0191911	Bile salt-activated lipase	Unknown	P19835	Homo sapiens
MMDBp0191912	Lipid phosphate phosphohydrolase 3	Unknown	O14495	Homo sapiens
MMDBp0191913	Diacylglycerol O-acyltransferase 1	Enzyme	O75907	Homo sapiens
MMDBp0191914	1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1	Unknown	P19174	Homo sapiens
MMDBp0191915	Pancreatic lipase-related protein 2	Enzyme	P54317	Homo sapiens
MMDBp0191916	Diacylglycerol kinase zeta	Unknown	Q13574	Homo sapiens
MMDBp0191917	1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase delta-1	Unknown	P51178	Homo sapiens
MMDBp0191980	Lipoprotein lipase	Enzyme	P06858	Homo sapiens
MMDBp0191988	Galactosylceramide sulfotransferase	Enzyme	Q99999	Homo sapiens
MMDBp0192180	Hormone-sensitive lipase	Unknown	Q05469	Homo sapiens
MMDBp0192184	Arylacetamide deacetylase	Enzyme	P22760	Homo sapiens
MMDBp0192377	Phosphatidate cytidylyltransferase 2	Enzyme	O95674	Homo sapiens
MMDBp0192379	Choline-phosphate cytidylyltransferase A	Enzyme	P49585	Homo sapiens
MMDBp0192386	Phosphatidate cytidylyltransferase 1	Unknown	Q92903	Homo sapiens
MMDBp0192391	Phosphatidylcholine:ceramide cholinephosphotransferase 2	Enzyme	Q8NHU3	Homo sapiens
MMDBp0192392	CDP-diacylglycerol--inositol 3-phosphatidyltransferase	Unknown	O14735	Homo sapiens
MMDBp0192395	Phosphatidylcholine:ceramide cholinephosphotransferase 1	Enzyme	Q86VZ5	Homo sapiens
MMDBp0192727	Rap guanine nucleotide exchange factor 2	Unknown	Q9Y4G8	Homo sapiens
MMDBp0192755	RAF proto-oncogene serine/threonine-protein kinase	Unknown	P04049	Homo sapiens
MMDBp0192779	Protein kinase C alpha type	Unknown	P17252	Homo sapiens
MMDBp0192816	Serine/threonine-protein kinase A-Raf	Unknown	P10398	Homo sapiens
MMDBp0192920	Citron Rho-interacting kinase	Unknown	O14578	Homo sapiens
MMDBp0192949	Protein kinase C beta type	Unknown	P05771	Homo sapiens
MMDBp0192951	Protein kinase C zeta type	Unknown	Q05513	Homo sapiens
MMDBp0193002	Protein kinase C iota type	Unknown	P41743	Homo sapiens
MMDBp0193018	Rho-associated protein kinase 1	Unknown	Q13464	Homo sapiens
MMDBp0193034	Serine/threonine-protein kinase D1	Unknown	Q15139	Homo sapiens
MMDBp0193040	Protein kinase C gamma type	Unknown	P05129	Homo sapiens
MMDBp0193074	Rho-associated protein kinase 2	Unknown	O75116	Homo sapiens
MMDBp0193293	Protein kinase C delta type	Unknown	Q05655	Homo sapiens
MMDBp0193294	Serine/threonine-protein kinase D3	Unknown	O94806	Homo sapiens
MMDBp0193295	Protein kinase C theta type	Unknown	Q04759	Homo sapiens
MMDBp0193296	Protein kinase C eta type	Unknown	P24723	Homo sapiens
MMDBp0193297	1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase eta-2	Unknown	O75038	Homo sapiens
MMDBp0193298	Protein kinase C epsilon type	Unknown	Q02156	Homo sapiens
MMDBp0193469	Ras association domain-containing protein 1	Unknown	Q9NS23	Homo sapiens
MMDBp0193601	Serine/threonine-protein kinase B-raf	Unknown	P15056	Homo sapiens
MMDBp0193610	Short transient receptor potential channel 3	Unknown	Q13507	Homo sapiens
MMDBp0193702	Cholinephosphotransferase 1	Unknown	Q8WUD6	Homo sapiens
MMDBp0193807	2-acylglycerol O-acyltransferase 2	Enzyme	Q3SYC2	Homo sapiens
MMDBp0193848	Patatin-like phospholipase domain-containing protein 4	Enzyme	P41247	Homo sapiens
MMDBp0193856	Long-chain fatty acid transport protein 1	Transporter	Q6PCB7	Homo sapiens
MMDBp0193915	CDP-diacylglycerol--glycerol-3-phosphate 3-phosphatidyltransferase, mitochondrial	Unknown	Q32NB8	Homo sapiens
MMDBp0193963	Diacylglycerol kinase eta	Unknown	Q86XP1	Homo sapiens
MMDBp0193974	1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase delta-4	Unknown	Q9BRC7	Homo sapiens
MMDBp0193975	1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase eta-1	Unknown	Q4KWH8	Homo sapiens
MMDBp0193976	1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase epsilon-1	Unknown	Q9P212	Homo sapiens
MMDBp0193977	1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase delta-3	Unknown	Q8N3E9	Homo sapiens
MMDBp0193979	Diacylglycerol O-acyltransferase 2	Enzyme	Q96PD7	Homo sapiens
MMDBp0193981	2-acylglycerol O-acyltransferase 1	Enzyme	Q96PD6	Homo sapiens
MMDBp0194074	Acyl-CoA wax alcohol acyltransferase 1	Enzyme	Q58HT5	Homo sapiens
MMDBp0194075	Acyl-CoA wax alcohol acyltransferase 2	Enzyme	Q6E213	Homo sapiens
MMDBp0194076	Diacylglycerol O-acyltransferase 2-like protein 6	Enzyme	Q6ZPD8	Homo sapiens
MMDBp0194077	Putative diacylglycerol O-acyltransferase 2-like protein 7	Enzyme	Q6IED9	Homo sapiens
MMDBp0194078	Sn1-specific diacylglycerol lipase alpha	Unknown	Q9Y4D2	Homo sapiens
MMDBp0194079	Sn1-specific diacylglycerol lipase beta	Unknown	Q8NCG7	Homo sapiens
MMDBp0194080	2-acylglycerol O-acyltransferase 3	Enzyme	Q86VF5	Homo sapiens
MMDBp0194081	Diacylglycerol kinase kappa	Unknown	Q5KSL6	Homo sapiens
MMDBp0194082	Serine/threonine-protein kinase D2	Unknown	Q9BZL6	Homo sapiens
MMDBp0194130	Membrane-associated phosphatidylinositol transfer protein 1	Unknown	O00562	Homo sapiens
MMDBp0194136	1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase zeta-1	Unknown	Q86YW0	Homo sapiens
MMDBp0194141	Patatin-like phospholipase domain-containing protein 2	Enzyme	Q96AD5	Homo sapiens
MMDBp0194209	A-kinase anchor protein 13	Unknown	Q12802	Homo sapiens
MMDBp0194491	RAS guanyl-releasing protein 1	Unknown	O95267	Homo sapiens
MMDBp0194492	RAS guanyl-releasing protein 2	Unknown	Q7LDG7	Homo sapiens
MMDBp0194600	Myosin-IXb	Unknown	Q13459	Homo sapiens
MMDBp0194849	Short transient receptor potential channel 6	Unknown	Q9Y210	Homo sapiens
MMDBp0194850	Short transient receptor potential channel 7	Unknown	Q9HCX4	Homo sapiens
MMDBp0194865	Protein unc-13 homolog A	Unknown	Q9UPW8	Homo sapiens
MMDBp0194866	Protein unc-13 homolog B	Unknown	O14795	Homo sapiens
MMDBp0194867	Protein unc-13 homolog C	Unknown	Q8NB66	Homo sapiens
MMDBp0195081	Rho guanine nucleotide exchange factor 2	Unknown	Q92974	Homo sapiens
MMDBp0195208	RAS guanyl-releasing protein 4	Unknown	Q8TDF6	Homo sapiens
MMDBp0195254	Serine/threonine-protein kinase MRCK alpha	Unknown	Q5VT25	Homo sapiens
MMDBp0195255	Serine/threonine-protein kinase MRCK beta	Unknown	Q9Y5S2	Homo sapiens
MMDBp0195256	Serine/threonine-protein kinase MRCK gamma	Unknown	Q6DT37	Homo sapiens
MMDBp0195383	Guanine nucleotide exchange factor VAV3	Unknown	Q9UKW4	Homo sapiens
MMDBp0195471	Acylglycerol kinase, mitochondrial	Unknown	Q53H12	Homo sapiens
MMDBp0196452	Pancreatic lipase-related protein 3	Enzyme	Q17RR3	Homo sapiens
MMDBp0196453	CDC42 binding protein kinase beta (DMPK-like)	Enzyme	A9JR72	Homo sapiens
MMDBp0196454	Kinase suppressor of Ras 2	Enzyme	Q6VAB6	Homo sapiens
MMDBp0196455	Tensin-like C1 domain-containing phosphatase	Enzyme	Q63HR2	Homo sapiens
MMDBp0196456	Protein kinase C, alpha variant	Enzyme	Q59FI5	Homo sapiens
MMDBp0196457	Kinase suppressor of Ras 1	Enzyme	Q8IVT5	Homo sapiens
MMDBp0196458	Protein kinase C, gamma variant	Enzyme	Q59EZ0	Homo sapiens
MMDBp0196459	CDC42-binding protein kinase beta	Enzyme	Q8IWQ7	Homo sapiens
MMDBp0196465	PRKCA protein	Unknown	Q7Z727	Homo sapiens
MMDBp0196466	SH3 and cysteine-rich domain-containing protein 3	Unknown	Q96MF2	Homo sapiens
MMDBp0196467	GEM-interacting protein	Unknown	Q9P107	Homo sapiens
MMDBp0196468	Differentially expressed in FDCP 8 homolog	Unknown	Q6ZN54	Homo sapiens
MMDBp0196469	Rho GTPase-activating protein 29	Unknown	Q52LW3	Homo sapiens
MMDBp0196470	Pleckstrin homology domain-containing family M member 3	Unknown	Q6ZWE6	Homo sapiens
MMDBp0196471	Minor histocompatibility protein HA-1	Unknown	Q92619	Homo sapiens
MMDBp0196472	Guanine nucleotide exchange factor VAV2	Unknown	P52735	Homo sapiens
MMDBp0196473	UNC13B variant protein	Unknown	Q4LE73	Homo sapiens
MMDBp0196474	Rho-guanine nucleotide exchange factor	Unknown	Q8N1W1	Homo sapiens
MMDBp0196475	Pleckstrin homology domain-containing family M member 1	Unknown	Q9Y4G2	Homo sapiens
MMDBp0196476	SH3 and cysteine-rich domain-containing protein 2	Unknown	Q6ZMT1	Homo sapiens
MMDBp0196477	Beta-chimaerin	Unknown	P52757	Homo sapiens
MMDBp0196478	Gamma-1-syntrophin	Unknown	Q9NSN8	Homo sapiens
MMDBp0196479	N-chimaerin	Unknown	P15882	Homo sapiens
MMDBp0196480	Unc-13 homolog B (C. elegans)	Unknown	B1AM27	Homo sapiens
MMDBp0196481	Myosin-IXa	Unknown	B2RTY4	Homo sapiens
MMDBp0196482	Ras association domain-containing protein 5	Unknown	Q8WWW0	Homo sapiens
MMDBp0196483	UNC13B protein	Unknown	Q2NKJ5	Homo sapiens
MMDBp0196484	Aging-associated gene 6 protein	Unknown	Q2TSD3	Homo sapiens
MMDBp0196485	PDZ domain-containing protein 8	Unknown	Q8NEN9	Homo sapiens
MMDBp0196486	Proto-oncogene vav	Unknown	P15498	Homo sapiens
MMDBp0196487	Putative pleckstrin homology domain-containing family M member 1P	Unknown	Q69YJ1	Homo sapiens
MMDBp0196488	SH3 and cysteine-rich domain-containing protein	Unknown	Q99469	Homo sapiens
MMDBp0196489	Rac GTPase-activating protein 1	Unknown	Q9H0H5	Homo sapiens
MMDBp0196490	Ras guanyl-releasing protein 3	Unknown	Q8IV61	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

Exposure Sources

Source Type	Activity	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Blood	Detected and Quantified	0.69	0.19			uM	Adult (>18 years old)	Both	Normal	HMDB	20671299
Human All tissues	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597

External Links

HMDB ID

HMDB0007158

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB024352

KNApSAcK ID

Not Available

Chemspider ID

7822655

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9543705

PDB ID

Not Available

ChEBI ID

41847

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van der Werf MJ, Overkamp KM, Muilwijk B, Coulier L, Hankemeier T: Microbial metabolomics: toward a platform with full metabolome coverage. Anal Biochem. 2007 Nov 1;370(1):17-25. doi: 10.1016/j.ab.2007.07.022. Epub 2007 Aug 1. [PubMed:17765195 ]

Showing metabocard for 1,2-Dioctadecanoyl-sn-glycerol (MMDBc0031686)

MOL for #<Metabolite:0x00007f53ba726a68>

3D MOL for #<Metabolite:0x00007f53ba726a68>

3D SDF for #<Metabolite:0x00007f53ba726a68>

3D-SDF for #<Metabolite:0x00007f53ba726a68>

PDB for #<Metabolite:0x00007f53ba726a68>

3D PDB for #<Metabolite:0x00007f53ba726a68>

SMILES for #<Metabolite:0x00007f53ba726a68>

INCHI for #<Metabolite:0x00007f53ba726a68>

Structure for #<Metabolite:0x00007f53ba726a68>

3D Structure for #<Metabolite:0x00007f53ba726a68>