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

Microbial

Human

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2022-11-09 19:24:11 UTC

Update Date

2025-10-07 16:09:54 UTC

Metabolite ID

MMDBc0057175

Metabolite Identification

Common Name

PA(15:0/0:0)

Description

PA(15:0/0:0) is a phosphatidic acid, a class of glycerolipids. There is limited literature available on this specific metabolite, indicating that further research may be needed to fully understand its biological significance and potential applications.

Structure

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


  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

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


  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

$$$$

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

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

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

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
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    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
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 17 18  1  0
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 22 23  1  0
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 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
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 11 49  1  0
 12 50  1  0
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 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

Synonyms

Value	Source
1-Pentadecanoyl-glycero-3-phosphoric acid	Generator

Molecular Formula

C₁₈H₃₇O₇P

Average Mass

396.461

Monoisotopic Mass

396.227690529

IUPAC Name

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

Traditional Name

(2R)-2-hydroxy-3-(pentadecanoyloxy)propoxyphosphonic acid

CAS Registry Number

Not 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 Key

RZDCKQARKXMIQI-QGZVFWFLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-acylglycerol-3-phosphates. These are lysophosphatidic acids where the glycerol is esterified with a fatty acid at O-1 position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphates

Direct Parent

1-acylglycerol-3-phosphates

Alternative Parents

Substituents

1-acylglycerol-3-phosphate
Fatty acid ester
Monoalkyl phosphate
Fatty acyl
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Monoacylglycerophosphates (LMGP10050037 )

Functional Ontology

Not Available

Physical Properties

State

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0049 g/L	ALOGPS
logP	3.45	ALOGPS
logP	4.51	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	1.51	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	100.38 m³·mol⁻¹	ChemAxon
Polarizability	45.08 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-01ot-9520000000-68755669d2585855f029	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0009000000-ab23b9fda16c194442d0	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0009000000-ab23b9fda16c194442d0	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udm-2956000000-52463436cafe2b5e77c7	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0009000000-1e38cdc031e98a5191ed	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0009000000-1e38cdc031e98a5191ed	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00b9-0957000000-21b4b4f41f7998409c98	2021-09-24	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (void)	2025-10-24	297.4
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-24	66.9
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-24	549.8
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	670.1
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	581.1
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-24	205.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (retained)	2025-10-24	2354.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	428.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	240.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	411.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	190.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	169.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	190.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	103.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	319.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	439.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	387.7
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	1198.1
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	1216.6

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	PA(15:0/0:0)_TMS_1	CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O[Si](C)(C)C	standard non polar	2025-10-24	3079.14
Gas Chromatography	PA(15:0/0:0)_TMS_2	CCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[Si](C)(C)C	standard non polar	2025-10-24	1125.4
Gas Chromatography	PA(15:0/0:0)_TMS_3	CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	1280.18
Gas Chromatography	PA(15:0/0:0)_TMS_4	CCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	1145.38
Gas Chromatography	PA(15:0/0:0)_TMS_5	CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	2187.36
Gas Chromatography	PA(15:0/0:0)_TMS_1	CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O[Si](C)(C)C	standard polar	2025-10-24	1271.79
Gas Chromatography	PA(15:0/0:0)_TMS_2	CCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[Si](C)(C)C	standard polar	2025-10-24	2455.93
Gas Chromatography	PA(15:0/0:0)_TMS_3	CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	2804.42
Gas Chromatography	PA(15:0/0:0)_TMS_4	CCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	1180.97
Gas Chromatography	PA(15:0/0:0)_TMS_5	CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	2123.76

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated 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

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0062324

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

52929767

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

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

MOL for #<Metabolite:0x00007f9af0fe0550>

3D MOL for #<Metabolite:0x00007f9af0fe0550>

3D SDF for #<Metabolite:0x00007f9af0fe0550>

3D-SDF for #<Metabolite:0x00007f9af0fe0550>

PDB for #<Metabolite:0x00007f9af0fe0550>

3D PDB for #<Metabolite:0x00007f9af0fe0550>

SMILES for #<Metabolite:0x00007f9af0fe0550>

INCHI for #<Metabolite:0x00007f9af0fe0550>

Structure for #<Metabolite:0x00007f9af0fe0550>

3D Structure for #<Metabolite:0x00007f9af0fe0550>