Showing metabocard for PE(14:1(9Z)/15:0) (MMDBc0045821)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 14:07:06 UTC
Update Date2022-09-01 01:20:12 UTC
Metabolite IDMMDBc0045821
Metabolite Identification
Common NamePE(14:1(9Z)/15:0)
DescriptionPE(14:1(9Z)/15:0) is a phosphatidylethanolamine. It is a glycerophospholipid in which a phosphorylethanolamine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, glycerophosphoethanolamines can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 atoms. PE(14:1(9Z)/15:0), in particular, consists of one 9Z-tetradecenoyl chain to the C-1 atom, and one pentadecanoyl to the C-2 atom. While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PEs are neutral zwitterions at physiological pH. They mostly have palmitic or stearic acid on carbon 1 and a long chain unsaturated fatty acid (e.g. 18:2, 20:4 and 22:6) on carbon 2. PE synthesis can occur via two pathways. The first requires that ethanolamine be activated by phosphorylation and then coupled to CDP. The ethanolamine is then transferred from CDP-ethanolamine to phosphatidic acid to yield PE. The second involves the decarboxylation of PS.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9238363c70>


  Mrv0541 02231222552D          

 45 44  0  0  1  0            999 V2000
   23.9608   -5.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2857   -6.2181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.6106   -5.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6360   -6.2181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9355   -6.2181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7589   -6.9977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3110   -5.8283    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.9213   -5.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7008   -6.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9862   -5.4385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6613   -5.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3364   -5.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0115   -5.8283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8735   -7.0274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9328   -5.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6472   -6.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3617   -5.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0762   -6.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7907   -5.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5052   -5.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2196   -6.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9341   -5.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6486   -6.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3631   -5.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0775   -6.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7920   -5.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5065   -6.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.2210   -4.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0526   -7.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7672   -6.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4819   -7.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9108   -7.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7574   -7.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4717   -6.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6153   -7.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3296   -6.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0443   -7.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0443   -8.2282    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
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
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 13 12  1  0  0  0  0
  2 14  1  1  0  0  0
 15 16  1  0  0  0  0
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 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44  6  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f9238363c70>

HMDB0008856
     RDKit          3D
PE(14:1(9Z)/15:0)
110109  0  0  0  0  0  0  0  0999 V2000
   12.1036   -1.3898   -2.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4545   -1.8736   -3.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3072   -0.9827   -4.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2537   -0.9823   -2.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151   -0.1331   -3.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6656    0.9298   -2.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2656    1.4460   -1.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3132    1.4874   -0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7581    0.1490    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8185    0.2029    1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2798   -1.1611    1.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4954   -1.8400    0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430   -1.2043    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2137   -1.0315    1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4136   -1.2170    2.3064 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9217   -0.6362    0.6411 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2938    1.1635    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066    2.0516    1.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287    3.5777    0.6054 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.1433    3.4346   -0.7792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8753    4.4482    0.5851 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099    4.3369    1.6370 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7275    3.4002    1.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7699    3.9940    2.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1649    4.3848    4.0767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2580   -0.0707    2.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1215   -1.1539    2.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9235   -1.0269    3.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6443   -2.2385    4.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7807   -2.8281    3.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0007   -3.1851    2.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2613   -2.0798    1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5059   -1.3470    1.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4325    0.8876    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2442    0.6978   -0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4659   -0.0231   -1.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2259    0.5351   -3.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6306    0.9209   -3.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6804   -0.1015   -2.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5902   -1.2861   -3.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9353   -0.3281   -2.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2264   -1.5260   -2.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7522   -1.9796   -1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0255   -2.8881   -3.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1845   -2.0315   -4.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8481   -1.4778   -4.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6503    0.0381   -4.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1924    0.9176   -1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4990    2.1844   -0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8163    1.8934    0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2373   -0.2595   -0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961   -0.5735    0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0589    0.9595    1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4116    0.5405    2.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1394   -1.8227    1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6865   -1.0604    2.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1535   -2.1711   -0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813   -2.8422    0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991   -0.2191   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7826   -1.9127   -0.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1296   -1.3468    2.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050    0.3817    2.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6592   -1.0167    0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6752    0.9900   -0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2813    1.5950    0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3310    4.3792    1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.4954    2.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5185    3.2049    3.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2395    4.8537    2.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1111    4.2689    4.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456    3.8447    4.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5670   -0.1026    3.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1627   -0.7578    4.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8510   -3.0785    4.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9788   -2.0549    5.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7141   -2.2517    3.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9786   -3.8328    4.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8820   -3.9146    1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1029   -0.0633    1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3888   -0.9692   -0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1631    1.5623   -0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for #<Metabolite:0x00007f9238363c70>


  Mrv0541 02231222552D          

 45 44  0  0  1  0            999 V2000
   23.9608   -5.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2857   -6.2181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.6106   -5.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6360   -6.2181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9355   -6.2181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7589   -6.9977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3110   -5.8283    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.9213   -5.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7008   -6.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9862   -5.4385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6613   -5.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3364   -5.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0115   -5.8283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8735   -7.0274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9328   -5.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6472   -6.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2196   -6.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9341   -5.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6486   -6.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.2210   -4.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0526   -7.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4819   -7.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.0443   -8.2282    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
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  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
  2 14  1  1  0  0  0
 15 16  1  0  0  0  0
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 28  5  1  0  0  0  0
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 44 45  2  0  0  0  0
 44  6  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0045821

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](COC(=O)CCCCCCC\C=C/CCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C34H66NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-34(37)43-32(31-42-44(38,39)41-29-28-35)30-40-33(36)26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,32H,3-9,11,13-31,35H2,1-2H3,(H,38,39)/b12-10-/t32-/m1/s1

> <INCHI_KEY>
SUOCBQJZTPKWHX-PGKKXZESSA-N

> <FORMULA>
C34H66NO8P

> <MOLECULAR_WEIGHT>
647.8635

> <EXACT_MASS>
647.452604605

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
77.5889793239908

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-(pentadecanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.18

> <JCHEM_LOGP>
8.75528770747009

> <ALOGPS_LOGS>
-6.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136581992

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38

> <JCHEM_REFRACTIVITY>
178.31750000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.70e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-(pentadecanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f9238363c70>

HMDB0008856
     RDKit          3D
PE(14:1(9Z)/15:0)
110109  0  0  0  0  0  0  0  0999 V2000
   12.1036   -1.3898   -2.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4545   -1.8736   -3.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3072   -0.9827   -4.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2537   -0.9823   -2.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151   -0.1331   -3.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6656    0.9298   -2.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2656    1.4460   -1.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3132    1.4874   -0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7581    0.1490    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8185    0.2029    1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2798   -1.1611    1.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2430   -1.2043    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2137   -1.0315    1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4136   -1.2170    2.3064 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9217   -0.6362    0.6411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0472   -0.4862    1.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4469   -0.1440    1.0499 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2938    1.1635    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066    2.0516    1.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287    3.5777    0.6054 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.1433    3.4346   -0.7792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8753    4.4482    0.5851 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099    4.3369    1.6370 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7275    3.4002    1.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7699    3.9940    2.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1649    4.3848    4.0767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2580   -0.0707    2.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1215   -1.1539    2.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0878   -2.0899    1.7374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9235   -1.0269    3.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6443   -2.2385    4.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7807   -2.8281    3.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0007   -3.1851    2.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2613   -2.0798    1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5059   -1.3470    1.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0802   -0.3453    0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2442    0.6978   -0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4659   -0.0231   -1.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2259    0.5351   -3.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6306    0.9209   -3.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6804   -0.1015   -2.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5902   -1.2861   -3.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9353   -0.3281   -2.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2264   -1.5260   -2.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7522   -1.9796   -1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0255   -2.8881   -3.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1845   -2.0315   -4.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8481   -1.4778   -4.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6503    0.0381   -4.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1924    0.9176   -1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4990    2.1844   -0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8163    1.8934    0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2373   -0.2595   -0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961   -0.5735    0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0589    0.9595    1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4116    0.5405    2.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1394   -1.8227    1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6865   -1.0604    2.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1535   -2.1711   -0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813   -2.8422    0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991   -0.2191   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7826   -1.9127   -0.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1296   -1.3468    2.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050    0.3817    2.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6592   -1.0167    0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6752    0.9900   -0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2990    2.4954    2.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1778    3.0641    0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5185    3.2049    3.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2395    4.8537    2.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1111    4.2689    4.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456    3.8447    4.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5670   -0.1026    3.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1627   -0.7578    4.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8510   -3.0785    4.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9788   -2.0549    5.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7141   -2.2517    3.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9786   -3.8328    4.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8820   -3.9146    1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1499   -3.8041    1.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4275   -1.4198    0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4552   -2.5925    0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2898   -0.8526    2.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3436   -2.1102    1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1029   -0.0633    1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3888   -0.9692   -0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1631    1.5623   -0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1465    1.5488    1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9211    1.7916   -1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3574    0.4087   -0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9245   -1.0603   -1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4237   -0.3157   -2.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6177    1.4497   -3.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0681   -0.1462   -4.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8560    1.3227   -4.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8404    1.8217   -2.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8526   -0.3483   -1.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6674    0.4204   -3.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0389   -2.1563   -3.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1120   -1.0671   -4.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5388   -1.5178   -4.0665 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  2  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  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 18 28  1  0
 28 29  1  0
 29 30  2  0
 29 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
  6 55  1  0
  7 56  1  0
  7 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  0
  9 61  1  0
 10 62  1  0
 10 63  1  0
 11 64  1  0
 11 65  1  0
 12 66  1  0
 12 67  1  0
 13 68  1  0
 13 69  1  0
 17 70  1  0
 17 71  1  0
 18 72  1  6
 19 73  1  0
 19 74  1  0
 23 75  1  0
 25 76  1  0
 25 77  1  0
 26 78  1  0
 26 79  1  0
 27 80  1  0
 27 81  1  0
 31 82  1  0
 31 83  1  0
 32 84  1  0
 32 85  1  0
 33 86  1  0
 33 87  1  0
 34 88  1  0
 34 89  1  0
 35 90  1  0
 35 91  1  0
 36 92  1  0
 36 93  1  0
 37 94  1  0
 37 95  1  0
 38 96  1  0
 38 97  1  0
 39 98  1  0
 39 99  1  0
 40100  1  0
 40101  1  0
 41102  1  0
 41103  1  0
 42104  1  0
 42105  1  0
 43106  1  0
 43107  1  0
 44108  1  0
 44109  1  0
 44110  1  0
M  END
Download

PDB for #<Metabolite:0x00007f9238363c70>

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      44.727 -10.879   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      43.467 -11.607   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      42.206 -10.879   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      45.987 -11.607   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      40.946 -11.607   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      42.483 -13.062   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      47.247 -10.879   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      46.520  -9.619   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      47.975 -12.140   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      48.508 -10.152   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      49.768 -10.879   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      51.028 -10.152   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      52.288 -10.879   0.000  0.00  0.00           N+0
HETATM   14  H   UNK     0      44.564 -13.118   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0      22.275 -10.837   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.608 -11.607   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.942 -10.837   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.276 -11.607   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      27.609 -10.837   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      28.943 -10.837   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      30.277 -11.607   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      31.610 -10.837   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      32.944 -11.607   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      34.278 -10.837   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      35.611 -11.607   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      36.945 -10.837   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      38.279 -11.607   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      39.613 -10.837   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      39.613  -9.297   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      22.498 -13.832   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      23.832 -13.062   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      25.166 -13.832   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      26.499 -13.062   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      27.833 -13.832   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      29.167 -13.062   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      30.501 -13.832   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      31.834 -13.062   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      33.147 -13.832   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      34.481 -13.062   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      35.814 -13.832   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      37.148 -13.062   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      38.482 -13.832   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      39.815 -13.062   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      41.149 -13.832   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      41.149 -15.359   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6   14                                             
CONECT    3    2    5                                                       
CONECT    4    1    7                                                       
CONECT    5    3   28                                                       
CONECT    6    2   44                                                       
CONECT    7    4    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14    2                                                            
CONECT   15   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                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27    5   29                                                  
CONECT   29   28                                                            
CONECT   30   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
Download

3D PDB for #<Metabolite:0x00007f9238363c70>

COMPND    HMDB0008856
HETATM    1  C1  UNL     1      12.104  -1.390  -2.385  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.455  -1.874  -3.660  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.307  -0.983  -4.099  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.254  -0.982  -2.977  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.115  -0.133  -3.348  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.666   0.930  -2.718  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.266   1.446  -1.493  1.00  0.00           C  
HETATM    8  C8  UNL     1       7.313   1.487  -0.315  1.00  0.00           C  
HETATM    9  C9  UNL     1       6.758   0.149   0.026  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.818   0.203   1.207  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.280  -1.161   1.559  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.495  -1.840   0.509  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.243  -1.204   0.035  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.214  -1.031   1.081  1.00  0.00           C  
HETATM   15  O1  UNL     1       2.414  -1.217   2.306  1.00  0.00           O  
HETATM   16  O2  UNL     1       0.922  -0.636   0.641  1.00  0.00           O  
HETATM   17  C15 UNL     1      -0.047  -0.486   1.639  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.447  -0.144   1.050  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.294   1.163   0.337  1.00  0.00           C  
HETATM   20  O3  UNL     1      -0.707   2.052   1.218  1.00  0.00           O  
HETATM   21  P1  UNL     1      -0.429   3.578   0.605  1.00  0.00           P  
HETATM   22  O4  UNL     1       0.143   3.435  -0.779  1.00  0.00           O  
HETATM   23  O5  UNL     1      -1.875   4.448   0.585  1.00  0.00           O  
HETATM   24  O6  UNL     1       0.710   4.337   1.637  1.00  0.00           O  
HETATM   25  C18 UNL     1       1.728   3.400   1.909  1.00  0.00           C  
HETATM   26  C19 UNL     1       2.770   3.994   2.831  1.00  0.00           C  
HETATM   27  N1  UNL     1       2.165   4.385   4.077  1.00  0.00           N  
HETATM   28  O7  UNL     1      -2.258  -0.071   2.220  1.00  0.00           O  
HETATM   29  C20 UNL     1      -3.122  -1.154   2.540  1.00  0.00           C  
HETATM   30  O8  UNL     1      -3.088  -2.090   1.737  1.00  0.00           O  
HETATM   31  C21 UNL     1      -3.923  -1.027   3.770  1.00  0.00           C  
HETATM   32  C22 UNL     1      -4.644  -2.238   4.122  1.00  0.00           C  
HETATM   33  C23 UNL     1      -5.781  -2.828   3.482  1.00  0.00           C  
HETATM   34  C24 UNL     1      -6.001  -3.185   2.103  1.00  0.00           C  
HETATM   35  C25 UNL     1      -6.261  -2.080   1.079  1.00  0.00           C  
HETATM   36  C26 UNL     1      -7.506  -1.347   1.476  1.00  0.00           C  
HETATM   37  C27 UNL     1      -8.080  -0.345   0.588  1.00  0.00           C  
HETATM   38  C28 UNL     1      -7.433   0.888   0.143  1.00  0.00           C  
HETATM   39  C29 UNL     1      -6.244   0.698  -0.720  1.00  0.00           C  
HETATM   40  C30 UNL     1      -6.466  -0.023  -1.996  1.00  0.00           C  
HETATM   41  C31 UNL     1      -7.226   0.535  -3.097  1.00  0.00           C  
HETATM   42  C32 UNL     1      -8.631   0.921  -3.115  1.00  0.00           C  
HETATM   43  C33 UNL     1      -9.680  -0.101  -2.845  1.00  0.00           C  
HETATM   44  C34 UNL     1      -9.590  -1.286  -3.804  1.00  0.00           C  
HETATM   45  H1  UNL     1      11.935  -0.328  -2.167  1.00  0.00           H  
HETATM   46  H2  UNL     1      13.226  -1.526  -2.417  1.00  0.00           H  
HETATM   47  H3  UNL     1      11.752  -1.980  -1.496  1.00  0.00           H  
HETATM   48  H4  UNL     1      11.025  -2.888  -3.435  1.00  0.00           H  
HETATM   49  H5  UNL     1      12.185  -2.032  -4.479  1.00  0.00           H  
HETATM   50  H6  UNL     1       9.848  -1.478  -4.983  1.00  0.00           H  
HETATM   51  H7  UNL     1      10.650   0.038  -4.342  1.00  0.00           H  
HETATM   52  H8  UNL     1       8.873  -2.052  -2.995  1.00  0.00           H  
HETATM   53  H9  UNL     1       9.751  -0.740  -2.050  1.00  0.00           H  
HETATM   54  H10 UNL     1       7.580  -0.435  -4.268  1.00  0.00           H  
HETATM   55  H11 UNL     1       6.807   1.449  -3.126  1.00  0.00           H  
HETATM   56  H12 UNL     1       8.607   2.523  -1.616  1.00  0.00           H  
HETATM   57  H13 UNL     1       9.192   0.918  -1.212  1.00  0.00           H  
HETATM   58  H14 UNL     1       6.499   2.184  -0.558  1.00  0.00           H  
HETATM   59  H15 UNL     1       7.816   1.893   0.590  1.00  0.00           H  
HETATM   60  H16 UNL     1       6.237  -0.260  -0.868  1.00  0.00           H  
HETATM   61  H17 UNL     1       7.596  -0.574   0.231  1.00  0.00           H  
HETATM   62  H18 UNL     1       5.059   0.960   1.035  1.00  0.00           H  
HETATM   63  H19 UNL     1       6.412   0.541   2.097  1.00  0.00           H  
HETATM   64  H20 UNL     1       6.139  -1.823   1.843  1.00  0.00           H  
HETATM   65  H21 UNL     1       4.686  -1.060   2.488  1.00  0.00           H  
HETATM   66  H22 UNL     1       5.154  -2.171  -0.352  1.00  0.00           H  
HETATM   67  H23 UNL     1       4.181  -2.842   0.953  1.00  0.00           H  
HETATM   68  H24 UNL     1       3.399  -0.219  -0.460  1.00  0.00           H  
HETATM   69  H25 UNL     1       2.783  -1.913  -0.715  1.00  0.00           H  
HETATM   70  H26 UNL     1      -0.130  -1.347   2.330  1.00  0.00           H  
HETATM   71  H27 UNL     1       0.205   0.382   2.281  1.00  0.00           H  
HETATM   72  H28 UNL     1      -1.659  -1.017   0.425  1.00  0.00           H  
HETATM   73  H29 UNL     1      -0.675   0.990  -0.564  1.00  0.00           H  
HETATM   74  H30 UNL     1      -2.281   1.595   0.026  1.00  0.00           H  
HETATM   75  H31 UNL     1      -2.331   4.379   1.449  1.00  0.00           H  
HETATM   76  H32 UNL     1       1.299   2.495   2.388  1.00  0.00           H  
HETATM   77  H33 UNL     1       2.178   3.064   0.956  1.00  0.00           H  
HETATM   78  H34 UNL     1       3.518   3.205   3.040  1.00  0.00           H  
HETATM   79  H35 UNL     1       3.239   4.854   2.320  1.00  0.00           H  
HETATM   80  H36 UNL     1       1.111   4.269   4.036  1.00  0.00           H  
HETATM   81  H37 UNL     1       2.546   3.845   4.863  1.00  0.00           H  
HETATM   82  H38 UNL     1      -4.567  -0.103   3.740  1.00  0.00           H  
HETATM   83  H39 UNL     1      -3.163  -0.758   4.574  1.00  0.00           H  
HETATM   84  H40 UNL     1      -3.851  -3.078   4.388  1.00  0.00           H  
HETATM   85  H41 UNL     1      -4.979  -2.055   5.239  1.00  0.00           H  
HETATM   86  H42 UNL     1      -6.714  -2.252   3.899  1.00  0.00           H  
HETATM   87  H43 UNL     1      -5.979  -3.833   4.076  1.00  0.00           H  
HETATM   88  H44 UNL     1      -6.882  -3.915   1.990  1.00  0.00           H  
HETATM   89  H45 UNL     1      -5.150  -3.804   1.699  1.00  0.00           H  
HETATM   90  H46 UNL     1      -5.428  -1.420   0.949  1.00  0.00           H  
HETATM   91  H47 UNL     1      -6.455  -2.592   0.115  1.00  0.00           H  
HETATM   92  H48 UNL     1      -7.290  -0.853   2.497  1.00  0.00           H  
HETATM   93  H49 UNL     1      -8.344  -2.110   1.684  1.00  0.00           H  
HETATM   94  H50 UNL     1      -9.103  -0.063   1.065  1.00  0.00           H  
HETATM   95  H51 UNL     1      -8.389  -0.969  -0.354  1.00  0.00           H  
HETATM   96  H52 UNL     1      -8.163   1.562  -0.395  1.00  0.00           H  
HETATM   97  H53 UNL     1      -7.147   1.549   1.040  1.00  0.00           H  
HETATM   98  H54 UNL     1      -5.921   1.792  -1.036  1.00  0.00           H  
HETATM   99  H55 UNL     1      -5.357   0.409  -0.151  1.00  0.00           H  
HETATM  100  H56 UNL     1      -6.924  -1.060  -1.771  1.00  0.00           H  
HETATM  101  H57 UNL     1      -5.424  -0.316  -2.394  1.00  0.00           H  
HETATM  102  H58 UNL     1      -6.618   1.450  -3.487  1.00  0.00           H  
HETATM  103  H59 UNL     1      -7.068  -0.146  -4.030  1.00  0.00           H  
HETATM  104  H60 UNL     1      -8.856   1.323  -4.183  1.00  0.00           H  
HETATM  105  H61 UNL     1      -8.840   1.822  -2.489  1.00  0.00           H  
HETATM  106  H62 UNL     1      -9.853  -0.348  -1.818  1.00  0.00           H  
HETATM  107  H63 UNL     1     -10.667   0.420  -3.157  1.00  0.00           H  
HETATM  108  H64 UNL     1     -10.039  -2.156  -3.296  1.00  0.00           H  
HETATM  109  H65 UNL     1     -10.112  -1.067  -4.743  1.00  0.00           H  
HETATM  110  H66 UNL     1      -8.539  -1.518  -4.066  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    6   54
CONECT    6    7   55
CONECT    7    8   56   57
CONECT    8    9   58   59
CONECT    9   10   60   61
CONECT   10   11   62   63
CONECT   11   12   64   65
CONECT   12   13   66   67
CONECT   13   14   68   69
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   70   71
CONECT   18   19   28   72
CONECT   19   20   73   74
CONECT   20   21
CONECT   21   22   22   23   24
CONECT   23   75
CONECT   24   25
CONECT   25   26   76   77
CONECT   26   27   78   79
CONECT   27   80   81
CONECT   28   29
CONECT   29   30   30   31
CONECT   31   32   82   83
CONECT   32   33   84   85
CONECT   33   34   86   87
CONECT   34   35   88   89
CONECT   35   36   90   91
CONECT   36   37   92   93
CONECT   37   38   94   95
CONECT   38   39   96   97
CONECT   39   40   98   99
CONECT   40   41  100  101
CONECT   41   42  102  103
CONECT   42   43  104  105
CONECT   43   44  106  107
CONECT   44  108  109  110
END
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SMILES for #<Metabolite:0x00007f9238363c70>

[H][C@@](COC(=O)CCCCCCC\C=C/CCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCC
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INCHI for #<Metabolite:0x00007f9238363c70>

InChI=1S/C34H66NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-34(37)43-32(31-42-44(38,39)41-29-28-35)30-40-33(36)26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,32H,3-9,11,13-31,35H2,1-2H3,(H,38,39)/b12-10-/t32-/m1/s1
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Synonyms
ValueSource
GPEtn(29:1)HMDB
Phophatidylethanolamine(29:1)HMDB
Phophatidylethanolamine(14:1/15:0)HMDB
PE(29:1)HMDB
PE(14:1/15:0)HMDB
GPEtn(14:1/15:0)HMDB
1-(9Z-Tetradecenoyl)-2-pentadecanoyl-sn-glycero-3-phosphoethanolamineHMDB
1-Myristoleoyl-2-pentadecanoyl-sn-glycero-3-phosphoethanolamineHMDB
PE(14:1(9Z)/15:0)Lipid Annotator
Molecular FormulaC34H66NO8P
Average Mass647.8635
Monoisotopic Mass647.452604605
IUPAC Name(2-aminoethoxy)[(2R)-2-(pentadecanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propoxy]phosphinic acid
Traditional Name2-aminoethoxy(2R)-2-(pentadecanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propoxyphosphinic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCC\C=C/CCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C34H66NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-34(37)43-32(31-42-44(38,39)41-29-28-35)30-40-33(36)26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,32H,3-9,11,13-31,35H2,1-2H3,(H,38,39)/b12-10-/t32-/m1/s1
InChI KeySUOCBQJZTPKWHX-PGKKXZESSA-N