Showing metabocard for PA(15:0/0:0) (MMDBc0057175)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-11-09 19:24:11 UTC
Update Date2022-11-09 19:24:11 UTC
Metabolite IDMMDBc0057175
Metabolite Identification
Common NamePA(15:0/0:0)
DescriptionPA(15:0/0:0)is a phosphatidic acid. It is a glycerophospholipid in which a phosphate moiety occupies a glycerol substitution site. As is the case with diacylglycerols, phosphatidic acids can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PA(15:0/0:0), in particular, consists of two pentadecanoyl chain at positions C-1 and C2. The oleic acid moiety is derived from vegetable oils, especially olive and canola oil, while the oleic acid moiety is derived from vegetable oils, especially olive and canola oil. Phosphatidic acids are quite rare but are extremely important as intermediates in the biosynthesis of triacylglycerols and phospholipids.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x0000564a5c991db0>


  Mrv1652303161704432D          

 27 26  0  0  1  0            999 V2000
   10.6145   -5.3033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000   -5.7158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9000   -4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289   -5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434   -6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4711   -5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -6.1283    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.0421   -6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3441   -5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1691   -6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x0000564a5c991db0>

HMDB0062324
     RDKit          3D
1-pentadecanoyl-glycero-3-phosphate
 63 62  0  0  0  0  0  0  0  0999 V2000
    8.4982   -2.1905   -0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0522   -1.9084   -0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9368   -0.4465   -1.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2951    0.4168   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5861    0.2594    1.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1285    0.4796    1.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2527   -0.4544    0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.0694    0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4913    1.2985    0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364    1.6978    0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188    1.6738    1.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8239    2.0910    1.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7718    1.1921    1.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2059    1.6548    1.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1292    0.7370    0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4373   -0.3654    1.0792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6206    1.0754   -0.6736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4807    0.2770   -1.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7739    0.0723   -0.6992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3980    1.2923   -0.4446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6960   -0.8818   -1.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8390   -1.1387   -0.6762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7923   -2.2170   -1.5963 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.8781   -3.3321   -2.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3339   -1.3357   -2.9566 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0840   -2.8075   -0.7084 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5963   -2.2320    0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8278   -3.1468   -1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1387   -1.3680   -0.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4345   -2.2280   -0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8354   -2.5183   -1.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7867   -0.2290   -2.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0447   -0.1502   -1.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4215    0.3790    0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1972    1.5013   -0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7498   -0.8088    1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0750    0.9372    1.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9729    1.5337    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7880    0.5275    2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4133   -0.6370   -0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207   -1.4584    0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1726   -0.8337    0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052   -0.2182    1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0947    2.0621    0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381    1.3806   -0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8425    2.6861   -0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4025    0.9612   -0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1993    2.3529    2.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721    0.6139    2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9663    3.1633    1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1748    2.0573    2.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468    1.3489    0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6355    0.1417    1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3016    2.6864    0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5046    1.5932    2.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6948    0.7404   -2.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0380   -0.7185   -1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5567   -0.3987    0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7205    1.8659   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1518   -1.8444   -1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9831   -0.4426   -2.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7017   -0.4663   -2.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7616   -3.5644   -0.1436 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  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  1
 20 59  1  0
 21 60  1  0
 21 61  1  0
 25 62  1  0
 26 63  1  0
M  END
Download

3D SDF for #<Metabolite:0x0000564a5c991db0>


  Mrv1652303161704432D          

 27 26  0  0  1  0            999 V2000
   10.6145   -5.3033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000   -5.7158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9000   -4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289   -5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434   -6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4711   -5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -6.1283    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.0421   -6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3441   -5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1691   -6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0057175

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](O)(COC(=O)CCCCCCCCCCCCCC)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(20)24-15-17(19)16-25-26(21,22)23/h17,19H,2-16H2,1H3,(H2,21,22,23)/t17-/m1/s1

> <INCHI_KEY>
RZDCKQARKXMIQI-QGZVFWFLSA-N

> <FORMULA>
C18H37O7P

> <MOLECULAR_WEIGHT>
396.461

> <EXACT_MASS>
396.227690529

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
45.07520752160569

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2R)-2-hydroxy-3-(pentadecanoyloxy)propoxy]phosphonic acid

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
4.513905183333333

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.531115837556447

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.505317785248875

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4039997949880556

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
100.37939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-3-(pentadecanoyloxy)propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x0000564a5c991db0>

HMDB0062324
     RDKit          3D
1-pentadecanoyl-glycero-3-phosphate
 63 62  0  0  0  0  0  0  0  0999 V2000
    8.4982   -2.1905   -0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0522   -1.9084   -0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9368   -0.4465   -1.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2951    0.4168   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5861    0.2594    1.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1285    0.4796    1.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2527   -0.4544    0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.0694    0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4913    1.2985    0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364    1.6978    0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188    1.6738    1.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8239    2.0910    1.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7718    1.1921    1.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2059    1.6548    1.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1292    0.7370    0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4373   -0.3654    1.0792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6206    1.0754   -0.6736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4807    0.2770   -1.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7739    0.0723   -0.6992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3980    1.2923   -0.4446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6960   -0.8818   -1.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8390   -1.1387   -0.6762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7923   -2.2170   -1.5963 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.8781   -3.3321   -2.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3339   -1.3357   -2.9566 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0840   -2.8075   -0.7084 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5963   -2.2320    0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8278   -3.1468   -1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1387   -1.3680   -0.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4345   -2.2280   -0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8354   -2.5183   -1.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7867   -0.2290   -2.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0447   -0.1502   -1.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4215    0.3790    0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1972    1.5013   -0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7498   -0.8088    1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0750    0.9372    1.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9729    1.5337    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7880    0.5275    2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4133   -0.6370   -0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207   -1.4584    0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1726   -0.8337    0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052   -0.2182    1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0947    2.0621    0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381    1.3806   -0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8425    2.6861   -0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4025    0.9612   -0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1993    2.3529    2.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721    0.6139    2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9663    3.1633    1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1748    2.0573    2.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468    1.3489    0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6355    0.1417    1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3016    2.6864    0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5046    1.5932    2.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6948    0.7404   -2.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0380   -0.7185   -1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5567   -0.3987    0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7205    1.8659   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1518   -1.8444   -1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9831   -0.4426   -2.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7017   -0.4663   -2.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7616   -3.5644   -0.1436 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  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  1
 20 59  1  0
 21 60  1  0
 21 61  1  0
 25 62  1  0
 26 63  1  0
M  END
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PDB for #<Metabolite:0x0000564a5c991db0>

HEADER    PROTEIN                                 16-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAR-17         0                                  
HETATM    1  H   UNK     0      19.814  -9.899   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      18.480 -10.669   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      18.480  -9.129   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      19.814 -11.439   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      21.147 -10.669   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      22.481 -11.439   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      22.481 -12.979   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      23.815 -10.669   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.148 -11.439   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.482 -10.669   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      27.816 -11.439   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.149 -10.669   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.483 -11.439   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      31.817 -10.669   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.150 -11.439   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.484 -10.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      35.818 -11.439   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      37.152 -10.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      38.485 -11.439   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      39.819 -10.669   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      41.153 -11.439   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.146 -11.439   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      15.813 -10.669   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      14.479 -11.439   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      13.145 -12.209   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      13.709 -10.106   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      15.249 -12.773   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   22                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    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                                                            
CONECT   22    2   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   52    0
END
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3D PDB for #<Metabolite:0x0000564a5c991db0>

COMPND    HMDB0062324
HETATM    1  C1  UNL     1       8.498  -2.191  -0.588  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.052  -1.908  -0.978  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.937  -0.447  -1.303  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.295   0.417  -0.153  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.586   0.259   1.110  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.128   0.480   1.172  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.253  -0.454   0.444  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.777  -0.069   0.679  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.491   1.299   0.192  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.036   1.698   0.384  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.619   1.674   1.812  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.824   2.091   1.924  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.772   1.192   1.164  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.206   1.655   1.323  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.129   0.737   0.552  1.00  0.00           C  
HETATM   16  O1  UNL     1      -4.437  -0.365   1.079  1.00  0.00           O  
HETATM   17  O2  UNL     1      -4.621   1.075  -0.674  1.00  0.00           O  
HETATM   18  C16 UNL     1      -5.481   0.277  -1.438  1.00  0.00           C  
HETATM   19  C17 UNL     1      -6.774   0.072  -0.699  1.00  0.00           C  
HETATM   20  O3  UNL     1      -7.398   1.292  -0.445  1.00  0.00           O  
HETATM   21  C18 UNL     1      -7.696  -0.882  -1.430  1.00  0.00           C  
HETATM   22  O4  UNL     1      -8.839  -1.139  -0.676  1.00  0.00           O  
HETATM   23  P1  UNL     1      -9.792  -2.217  -1.596  1.00  0.00           P  
HETATM   24  O5  UNL     1      -8.878  -3.332  -2.049  1.00  0.00           O  
HETATM   25  O6  UNL     1     -10.334  -1.336  -2.957  1.00  0.00           O  
HETATM   26  O7  UNL     1     -11.084  -2.807  -0.708  1.00  0.00           O  
HETATM   27  H1  UNL     1       8.596  -2.232   0.518  1.00  0.00           H  
HETATM   28  H2  UNL     1       8.828  -3.147  -1.042  1.00  0.00           H  
HETATM   29  H3  UNL     1       9.139  -1.368  -0.955  1.00  0.00           H  
HETATM   30  H4  UNL     1       6.435  -2.228  -0.140  1.00  0.00           H  
HETATM   31  H5  UNL     1       6.835  -2.518  -1.886  1.00  0.00           H  
HETATM   32  H6  UNL     1       7.787  -0.229  -2.081  1.00  0.00           H  
HETATM   33  H7  UNL     1       6.045  -0.150  -1.836  1.00  0.00           H  
HETATM   34  H8  UNL     1       8.422   0.379   0.028  1.00  0.00           H  
HETATM   35  H9  UNL     1       7.197   1.501  -0.542  1.00  0.00           H  
HETATM   36  H10 UNL     1       6.750  -0.809   1.497  1.00  0.00           H  
HETATM   37  H11 UNL     1       7.075   0.937   1.897  1.00  0.00           H  
HETATM   38  H12 UNL     1       4.973   1.534   0.751  1.00  0.00           H  
HETATM   39  H13 UNL     1       4.788   0.528   2.261  1.00  0.00           H  
HETATM   40  H14 UNL     1       4.413  -0.637  -0.605  1.00  0.00           H  
HETATM   41  H15 UNL     1       4.321  -1.458   0.999  1.00  0.00           H  
HETATM   42  H16 UNL     1       2.173  -0.834   0.150  1.00  0.00           H  
HETATM   43  H17 UNL     1       2.605  -0.218   1.760  1.00  0.00           H  
HETATM   44  H18 UNL     1       3.095   2.062   0.728  1.00  0.00           H  
HETATM   45  H19 UNL     1       2.738   1.381  -0.883  1.00  0.00           H  
HETATM   46  H20 UNL     1       0.842   2.686  -0.075  1.00  0.00           H  
HETATM   47  H21 UNL     1       0.402   0.961  -0.178  1.00  0.00           H  
HETATM   48  H22 UNL     1       1.199   2.353   2.460  1.00  0.00           H  
HETATM   49  H23 UNL     1       0.672   0.614   2.160  1.00  0.00           H  
HETATM   50  H24 UNL     1      -0.966   3.163   1.634  1.00  0.00           H  
HETATM   51  H25 UNL     1      -1.175   2.057   2.997  1.00  0.00           H  
HETATM   52  H26 UNL     1      -1.547   1.349   0.068  1.00  0.00           H  
HETATM   53  H27 UNL     1      -1.635   0.142   1.414  1.00  0.00           H  
HETATM   54  H28 UNL     1      -3.302   2.686   0.945  1.00  0.00           H  
HETATM   55  H29 UNL     1      -3.505   1.593   2.375  1.00  0.00           H  
HETATM   56  H30 UNL     1      -5.695   0.740  -2.426  1.00  0.00           H  
HETATM   57  H31 UNL     1      -5.038  -0.719  -1.678  1.00  0.00           H  
HETATM   58  H32 UNL     1      -6.557  -0.399   0.272  1.00  0.00           H  
HETATM   59  H33 UNL     1      -6.721   1.866  -0.002  1.00  0.00           H  
HETATM   60  H34 UNL     1      -7.152  -1.844  -1.512  1.00  0.00           H  
HETATM   61  H35 UNL     1      -7.983  -0.443  -2.385  1.00  0.00           H  
HETATM   62  H36 UNL     1     -10.702  -0.466  -2.692  1.00  0.00           H  
HETATM   63  H37 UNL     1     -10.762  -3.564  -0.144  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6   36   37
CONECT    6    7   38   39
CONECT    7    8   40   41
CONECT    8    9   42   43
CONECT    9   10   44   45
CONECT   10   11   46   47
CONECT   11   12   48   49
CONECT   12   13   50   51
CONECT   13   14   52   53
CONECT   14   15   54   55
CONECT   15   16   16   17
CONECT   17   18
CONECT   18   19   56   57
CONECT   19   20   21   58
CONECT   20   59
CONECT   21   22   60   61
CONECT   22   23
CONECT   23   24   24   25   26
CONECT   25   62
CONECT   26   63
END
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SMILES for #<Metabolite:0x0000564a5c991db0>

[H][C@@](O)(COC(=O)CCCCCCCCCCCCCC)COP(O)(O)=O
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INCHI for #<Metabolite:0x0000564a5c991db0>

InChI=1S/C18H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(20)24-15-17(19)16-25-26(21,22)23/h17,19H,2-16H2,1H3,(H2,21,22,23)/t17-/m1/s1
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Synonyms
ValueSource
1-Pentadecanoyl-glycero-3-phosphoric acidGenerator
Molecular FormulaC18H37O7P
Average Mass396.461
Monoisotopic Mass396.227690529
IUPAC Name[(2R)-2-hydroxy-3-(pentadecanoyloxy)propoxy]phosphonic acid
Traditional Name(2R)-2-hydroxy-3-(pentadecanoyloxy)propoxyphosphonic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCCCCCCCCC)COP(O)(O)=O
InChI Identifier
InChI=1S/C18H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(20)24-15-17(19)16-25-26(21,22)23/h17,19H,2-16H2,1H3,(H2,21,22,23)/t17-/m1/s1
InChI KeyRZDCKQARKXMIQI-QGZVFWFLSA-N