MiMeDB: Showing metabocard for 1-hexadecanoyl-sn-glycerol 3-phosphate (MMDBc0031547)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:38:38 UTC

Update Date

2024-04-30 19:51:03 UTC

Metabolite ID

MMDBc0031547

Metabolite Identification

Common Name

1-hexadecanoyl-sn-glycerol 3-phosphate

Description

1-hexadecanoyl-sn-glycerol 3-phosphate belongs to the class of Lysophosphatidic Acids. These are glycerophosphates where the glycerol is esterified with one saturated fatty acid. (inferred from compound structure)

Structure

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

LPA(16:0/0:0)
  Mrv1652303302020142D          

 27 26  0  0  1  0            999 V2000
    9.1943   -4.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0108   -3.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0277   -5.2971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8442   -4.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0193   -4.4722    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.3810   -4.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6710   -4.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9522   -4.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2421   -4.4579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6798   -5.2676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5233   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5233   -3.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0951   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9528   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2386   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5245   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1896   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9037   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3319   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0460   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7601   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4743   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1884   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 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
 21 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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

HMDB0007853
     RDKit          3D
LysoPA(16:0/0:0)
 66 65  0  0  0  0  0  0  0  0999 V2000
   -8.1592    2.0692   -1.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2093    1.7910    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9093    2.0668    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7619    1.2391    0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0871   -0.2105    0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9775   -1.1325    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7023   -0.9108    0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6488   -1.8676    0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3206   -1.7265   -1.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2697   -2.7311   -1.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339   -2.5358   -0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5067   -1.1593   -0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7462   -0.9901   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582   -1.9355   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9834   -1.5837    0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458   -0.1446    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6945    0.1705   -0.8189 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2903    0.7802    1.3092 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5881    2.1189    1.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9850    2.6000    1.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8814    4.0286    1.2445 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9150    2.0467    0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1576    0.6988    0.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2545    0.2185   -0.6636 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.8983    1.4351   -1.3348 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4965   -0.6526    0.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5422   -0.7992   -1.7959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9171    1.1374   -1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1458    2.4190   -1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3542    2.7971   -1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5679    0.7630    0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9624    2.4693    0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7107    3.1686    0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0288    1.8773    1.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8691    1.4898    0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5764    1.4887   -0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9924   -0.4436   -0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2583   -0.4279    1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8154   -0.9504   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3218   -2.1750    0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3730    0.1390    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8348   -1.1033    1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0001   -2.9126    0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609   -1.6776    0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9310   -0.7163   -1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2316   -1.8513   -1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664   -3.7792   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9619   -2.5821   -2.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2240   -2.7125    0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7385   -3.3208   -1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030   -0.3825   -0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7558   -0.9198   -1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262   -1.1006    0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0793    0.0621   -0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6182   -2.9947   -0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2425   -1.6815   -1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8481   -2.2303    0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358   -1.7100    1.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0285    2.6789    0.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0438    2.5335    2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3812    2.4542    2.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6746    4.2926    0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5678    2.1691   -0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8726    2.6441    0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5983   -0.2156    1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -1.5797   -2.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 26 65  1  0
 27 66  1  0
M  END

LPA(16:0/0:0)
  Mrv1652303302020142D          

 27 26  0  0  1  0            999 V2000
    9.1943   -4.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0108   -3.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0277   -5.2971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8442   -4.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0193   -4.4722    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.3810   -4.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6710   -4.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9522   -4.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2421   -4.4579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6798   -5.2676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5233   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5233   -3.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0951   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9528   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2386   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5245   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1896   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9037   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3319   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0460   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7601   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4743   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1884   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 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
 21 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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031547

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h18,20H,2-17H2,1H3,(H2,22,23,24)

> <INCHI_KEY>
YNDYKPRNFWPPFU-UHFFFAOYSA-N

> <FORMULA>
C19H39O7P

> <MOLECULAR_WEIGHT>
410.4825

> <EXACT_MASS>
410.243340114

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
47.17893765450475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3-(hexadecanoyloxy)-2-hydroxypropoxy]phosphonic acid

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
4.958473848333334

> <ALOGPS_LOGS>
-5.23

> <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>
104.98039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
PLPA

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0007853
     RDKit          3D
LysoPA(16:0/0:0)
 66 65  0  0  0  0  0  0  0  0999 V2000
   -8.1592    2.0692   -1.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2093    1.7910    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9093    2.0668    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7619    1.2391    0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0871   -0.2105    0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9775   -1.1325    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7023   -0.9108    0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6488   -1.8676    0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3206   -1.7265   -1.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2697   -2.7311   -1.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339   -2.5358   -0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5067   -1.1593   -0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7462   -0.9901   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582   -1.9355   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9834   -1.5837    0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458   -0.1446    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6945    0.1705   -0.8189 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2903    0.7802    1.3092 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5881    2.1189    1.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9850    2.6000    1.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8814    4.0286    1.2445 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9150    2.0467    0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1576    0.6988    0.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2545    0.2185   -0.6636 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.8983    1.4351   -1.3348 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4965   -0.6526    0.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5422   -0.7992   -1.7959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9171    1.1374   -1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1458    2.4190   -1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3542    2.7971   -1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5679    0.7630    0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9624    2.4693    0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7107    3.1686    0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0288    1.8773    1.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8691    1.4898    0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5764    1.4887   -0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9924   -0.4436   -0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2583   -0.4279    1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8154   -0.9504   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3218   -2.1750    0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3730    0.1390    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8348   -1.1033    1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0001   -2.9126    0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609   -1.6776    0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9310   -0.7163   -1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2316   -1.8513   -1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664   -3.7792   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9619   -2.5821   -2.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2240   -2.7125    0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7385   -3.3208   -1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030   -0.3825   -0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7558   -0.9198   -1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262   -1.1006    0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0793    0.0621   -0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6182   -2.9947   -0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2425   -1.6815   -1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8481   -2.2303    0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358   -1.7100    1.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0285    2.6789    0.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0438    2.5335    2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3812    2.4542    2.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6746    4.2926    0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5678    2.1691   -0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8726    2.6441    0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5983   -0.2156    1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -1.5797   -2.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 26 65  1  0
 27 66  1  0
M  END

HEADER    PROTEIN                                 30-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: LPA(16:0/0:0)                                     
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAR-20         0                                  
HETATM    1  O   UNK     0      17.163  -8.364   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      18.687  -6.808   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      18.718  -9.888   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      20.243  -8.332   0.000  0.00  0.00           O+0
HETATM    5  P   UNK     0      18.703  -8.348   0.000  0.00  0.00           P+0
HETATM    6  C   UNK     0      15.645  -7.509   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.319  -8.293   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.977  -7.537   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.652  -8.321   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      14.336  -9.833   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.310  -7.566   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.310  -6.126   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.977  -8.337   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.644  -7.566   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.311  -8.337   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.978  -7.566   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.645  -8.337   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.312  -7.566   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.979  -8.337   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.354  -7.566   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.687  -8.337   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.020  -7.566   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.353  -8.337   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.686  -7.566   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.019  -8.337   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.352  -7.566   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.685  -8.337   0.000  0.00  0.00           C+0
CONECT    1    6    5                                                       
CONECT    2    5                                                            
CONECT    3    5                                                            
CONECT    4    5                                                            
CONECT    5    1    2    3    4                                             
CONECT    6    1    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8   11                                                       
CONECT   10    7                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   52    0
END

COMPND    HMDB0007853
HETATM    1  C1  UNL     1      -8.159   2.069  -1.344  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.209   1.791   0.122  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.909   2.067   0.840  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.762   1.239   0.324  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.087  -0.211   0.500  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.978  -1.132   0.022  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.702  -0.911   0.756  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.649  -1.868   0.262  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.321  -1.727  -1.180  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.270  -2.731  -1.574  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.034  -2.536  -0.749  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.507  -1.159  -0.942  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.746  -0.990  -0.093  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.858  -1.936  -0.412  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.983  -1.584   0.582  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.346  -0.145   0.323  1.00  0.00           C  
HETATM   17  O1  UNL     1       4.695   0.171  -0.819  1.00  0.00           O  
HETATM   18  O2  UNL     1       4.290   0.780   1.309  1.00  0.00           O  
HETATM   19  C17 UNL     1       4.588   2.119   1.336  1.00  0.00           C  
HETATM   20  C18 UNL     1       5.985   2.600   1.365  1.00  0.00           C  
HETATM   21  O3  UNL     1       5.881   4.029   1.245  1.00  0.00           O  
HETATM   22  C19 UNL     1       6.915   2.047   0.377  1.00  0.00           C  
HETATM   23  O4  UNL     1       7.158   0.699   0.534  1.00  0.00           O  
HETATM   24  P1  UNL     1       8.255   0.218  -0.664  1.00  0.00           P  
HETATM   25  O5  UNL     1       8.898   1.435  -1.335  1.00  0.00           O  
HETATM   26  O6  UNL     1       9.497  -0.653   0.118  1.00  0.00           O  
HETATM   27  O7  UNL     1       7.542  -0.799  -1.796  1.00  0.00           O  
HETATM   28  H1  UNL     1      -7.917   1.137  -1.912  1.00  0.00           H  
HETATM   29  H2  UNL     1      -9.146   2.419  -1.690  1.00  0.00           H  
HETATM   30  H3  UNL     1      -7.354   2.797  -1.581  1.00  0.00           H  
HETATM   31  H4  UNL     1      -8.568   0.763   0.357  1.00  0.00           H  
HETATM   32  H5  UNL     1      -8.962   2.469   0.603  1.00  0.00           H  
HETATM   33  H6  UNL     1      -6.711   3.169   0.706  1.00  0.00           H  
HETATM   34  H7  UNL     1      -7.029   1.877   1.908  1.00  0.00           H  
HETATM   35  H8  UNL     1      -4.869   1.490   0.903  1.00  0.00           H  
HETATM   36  H9  UNL     1      -5.576   1.489  -0.743  1.00  0.00           H  
HETATM   37  H10 UNL     1      -6.992  -0.444  -0.093  1.00  0.00           H  
HETATM   38  H11 UNL     1      -6.258  -0.428   1.566  1.00  0.00           H  
HETATM   39  H12 UNL     1      -4.815  -0.950  -1.061  1.00  0.00           H  
HETATM   40  H13 UNL     1      -5.322  -2.175   0.165  1.00  0.00           H  
HETATM   41  H14 UNL     1      -3.373   0.139   0.610  1.00  0.00           H  
HETATM   42  H15 UNL     1      -3.835  -1.103   1.847  1.00  0.00           H  
HETATM   43  H16 UNL     1      -3.000  -2.913   0.482  1.00  0.00           H  
HETATM   44  H17 UNL     1      -1.761  -1.678   0.929  1.00  0.00           H  
HETATM   45  H18 UNL     1      -1.931  -0.716  -1.412  1.00  0.00           H  
HETATM   46  H19 UNL     1      -3.232  -1.851  -1.833  1.00  0.00           H  
HETATM   47  H20 UNL     1      -1.666  -3.779  -1.497  1.00  0.00           H  
HETATM   48  H21 UNL     1      -0.962  -2.582  -2.654  1.00  0.00           H  
HETATM   49  H22 UNL     1      -0.224  -2.712   0.331  1.00  0.00           H  
HETATM   50  H23 UNL     1       0.739  -3.321  -1.003  1.00  0.00           H  
HETATM   51  H24 UNL     1      -0.203  -0.382  -0.573  1.00  0.00           H  
HETATM   52  H25 UNL     1       0.756  -0.920  -1.984  1.00  0.00           H  
HETATM   53  H26 UNL     1       1.426  -1.101   0.980  1.00  0.00           H  
HETATM   54  H27 UNL     1       2.079   0.062  -0.200  1.00  0.00           H  
HETATM   55  H28 UNL     1       2.618  -2.995  -0.375  1.00  0.00           H  
HETATM   56  H29 UNL     1       3.242  -1.681  -1.435  1.00  0.00           H  
HETATM   57  H30 UNL     1       4.848  -2.230   0.434  1.00  0.00           H  
HETATM   58  H31 UNL     1       3.636  -1.710   1.619  1.00  0.00           H  
HETATM   59  H32 UNL     1       4.028   2.679   0.506  1.00  0.00           H  
HETATM   60  H33 UNL     1       4.044   2.533   2.259  1.00  0.00           H  
HETATM   61  H34 UNL     1       6.381   2.454   2.433  1.00  0.00           H  
HETATM   62  H35 UNL     1       6.675   4.293   0.707  1.00  0.00           H  
HETATM   63  H36 UNL     1       6.568   2.169  -0.688  1.00  0.00           H  
HETATM   64  H37 UNL     1       7.873   2.644   0.394  1.00  0.00           H  
HETATM   65  H38 UNL     1       9.598  -0.216   1.013  1.00  0.00           H  
HETATM   66  H39 UNL     1       8.132  -1.580  -2.016  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6   37   38
CONECT    6    7   39   40
CONECT    7    8   41   42
CONECT    8    9   43   44
CONECT    9   10   45   46
CONECT   10   11   47   48
CONECT   11   12   49   50
CONECT   12   13   51   52
CONECT   13   14   53   54
CONECT   14   15   55   56
CONECT   15   16   57   58
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   59   60
CONECT   20   21   22   61
CONECT   21   62
CONECT   22   23   63   64
CONECT   23   24
CONECT   24   25   25   26   27
CONECT   26   65
CONECT   27   66
END

HMDB0007853
     RDKit          3D
LysoPA(16:0/0:0)
 66 65  0  0  0  0  0  0  0  0999 V2000
   -8.1592    2.0692   -1.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2093    1.7910    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9093    2.0668    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7619    1.2391    0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0871   -0.2105    0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9775   -1.1325    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7023   -0.9108    0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6488   -1.8676    0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3206   -1.7265   -1.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2697   -2.7311   -1.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339   -2.5358   -0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5067   -1.1593   -0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7462   -0.9901   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582   -1.9355   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9834   -1.5837    0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458   -0.1446    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6945    0.1705   -0.8189 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2903    0.7802    1.3092 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5881    2.1189    1.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9850    2.6000    1.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8814    4.0286    1.2445 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9150    2.0467    0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1576    0.6988    0.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2545    0.2185   -0.6636 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.8983    1.4351   -1.3348 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4965   -0.6526    0.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5422   -0.7992   -1.7959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9171    1.1374   -1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1458    2.4190   -1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3542    2.7971   -1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5679    0.7630    0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9624    2.4693    0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7107    3.1686    0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0288    1.8773    1.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8691    1.4898    0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5764    1.4887   -0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9924   -0.4436   -0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2583   -0.4279    1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8154   -0.9504   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3218   -2.1750    0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3730    0.1390    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8348   -1.1033    1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0001   -2.9126    0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609   -1.6776    0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9310   -0.7163   -1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2316   -1.8513   -1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664   -3.7792   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9619   -2.5821   -2.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2240   -2.7125    0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7385   -3.3208   -1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030   -0.3825   -0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7558   -0.9198   -1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262   -1.1006    0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0793    0.0621   -0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6182   -2.9947   -0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2425   -1.6815   -1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8481   -2.2303    0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358   -1.7100    1.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0285    2.6789    0.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0438    2.5335    2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3812    2.4542    2.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6746    4.2926    0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5678    2.1691   -0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8726    2.6441    0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5983   -0.2156    1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -1.5797   -2.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
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 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
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 12 52  1  0
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 14 55  1  0
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 15 57  1  0
 15 58  1  0
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 21 62  1  0
 22 63  1  0
 22 64  1  0
 26 65  1  0
 27 66  1  0
M  END

Synonyms

Value	Source
1-Hexadecanoyl-sn-glycero-3-phosphate	ChEBI
1-Hexadecanoyl-sn-glycero-3-phosphoric acid	Generator
1-Palmitoylglycerol 3-phosphoric acid	HMDB
1-Palmitoyl-sn-glycerol 3-phosphate	HMDB
PLPA	HMDB
1-Palmitoyl-lysophosphatidic acid	HMDB
1-Palmitoyl-lysophosphatidic acid, (R)-isomer	HMDB
1-Palmitoyl-rac-glycerol 3-phosphate	HMDB
1-Palmitoyl-lysophosphatidic acid, sodium salt, (R)-isomer	HMDB
Lysophosphatidic acid(16:0)	HMDB
1-Palmitoyl-glycero-3-phosphate	HMDB
1-Hexadecanoyl-phosphatidic acid	HMDB
LPA(16:0)	HMDB
LPA(16:0/0:0)	HMDB
1-Hexadecanoyl-glycero-3-phosphate	HMDB
Lysophosphatidic acid(16:0/0:0)	HMDB

Molecular Formula

C₁₉H₃₉O₇P

Average Mass

410.4825

Monoisotopic Mass

410.243340114

IUPAC Name

[3-(hexadecanoyloxy)-2-hydroxypropoxy]phosphonic acid

Traditional Name

PLPA

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(O)=O

InChI Identifier

InChI=1S/C19H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h18,20H,2-17H2,1H3,(H2,22,23,24)

InChI Key

YNDYKPRNFWPPFU-UHFFFAOYSA-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

2-lysophosphatidic acid (CHEBI:64023 )
Monoacylglycerophosphates (C04036 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0024 g/L	ALOGPS
logP	3.87	ALOGPS
logP	4.96	ChemAxon
logS	-5.2	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	20	ChemAxon
Refractivity	104.98 m³·mol⁻¹	ChemAxon
Polarizability	47.18 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	splash10-02n9-5940100000-a5ca92d33fddeb085287	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
LC-MS/MS	LC-MS/MS Spectrum - NA , positive	splash10-03di-0549600000-25838221a69792238ab5	2020-07-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-08fr-2986700000-f3b30f5c39843042fd11	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4s-3942000000-0e96d3c410d5f67cbc44	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4s-6930000000-8e619c799b8a218b3a05	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4r-4190300000-bb83e3f01055cbe6102f	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9050000000-de299cedb3cf89da4492	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-f3fc94f808e80bf00353	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000900000-97431642e54a4a707394	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0000900000-97431642e54a4a707394	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pb9-2951500000-d6189b2a977487b10d88	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000900000-61bb60154e9d7308c06d	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000900000-61bb60154e9d7308c06d	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00du-0955100000-a47b051136d1c4973480	2021-09-24	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

All Tissues
Feces

Tissue Locations

All Tissues

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191753	Phospholipase D2	Enzyme	O14939	Homo sapiens
MMDBp0191838	Ectonucleotide pyrophosphatase/phosphodiesterase family member 2	Unknown	Q13822	Homo sapiens
MMDBp0191890	Diacylglycerol kinase theta	Unknown	P52824	Homo sapiens
MMDBp0191901	Lipid phosphate phosphohydrolase 2	Unknown	O43688	Homo sapiens
MMDBp0191903	Diacylglycerol kinase alpha	Unknown	P23743	Homo sapiens
MMDBp0191904	Diacylglycerol kinase delta	Unknown	Q16760	Homo sapiens
MMDBp0191907	Lipid phosphate phosphohydrolase 1	Unknown	O14494	Homo sapiens
MMDBp0191908	Diacylglycerol kinase beta	Unknown	Q9Y6T7	Homo sapiens
MMDBp0191910	Diacylglycerol kinase iota	Unknown	O75912	Homo sapiens
MMDBp0191912	Lipid phosphate phosphohydrolase 3	Unknown	O14495	Homo sapiens
MMDBp0191916	Diacylglycerol kinase zeta	Unknown	Q13574	Homo sapiens
MMDBp0192377	Phosphatidate cytidylyltransferase 2	Enzyme	O95674	Homo sapiens
MMDBp0192386	Phosphatidate cytidylyltransferase 1	Unknown	Q92903	Homo sapiens
MMDBp0192731	Acyl-CoA:lysophosphatidylglycerol acyltransferase 1	Enzyme	Q92604	Homo sapiens
MMDBp0192872	Focal adhesion kinase 1	Enzyme	Q05397	Homo sapiens
MMDBp0192992	Protein-tyrosine kinase 2-beta	Unknown	Q14289	Homo sapiens
MMDBp0193131	1-acyl-sn-glycerol-3-phosphate acyltransferase gamma	Enzyme	Q9NRZ7	Homo sapiens
MMDBp0193133	1-acyl-sn-glycerol-3-phosphate acyltransferase beta	Enzyme	O15120	Homo sapiens
MMDBp0193135	1-acyl-sn-glycerol-3-phosphate acyltransferase alpha	Enzyme	Q99943	Homo sapiens
MMDBp0193139	Phosphatidylinositol-glycan-specific phospholipase D	Enzyme	P80108	Homo sapiens
MMDBp0193699	Lysophosphatidic acid receptor 2	Enzyme	Q9HBW0	Homo sapiens
MMDBp0193701	Lysophosphatidic acid receptor 1	Enzyme	Q92633	Homo sapiens
MMDBp0193760	1-acyl-sn-glycerol-3-phosphate acyltransferase epsilon	Enzyme	Q9NUQ2	Homo sapiens
MMDBp0193899	Glycerol-3-phosphate acyltransferase 4	Enzyme	Q86UL3	Homo sapiens
MMDBp0193963	Diacylglycerol kinase eta	Unknown	Q86XP1	Homo sapiens
MMDBp0193980	1-acyl-sn-glycerol-3-phosphate acyltransferase delta	Enzyme	Q9NRZ5	Homo sapiens
MMDBp0194085	Lysophosphatidylcholine acyltransferase 1	Unknown	Q8NF37	Homo sapiens
MMDBp0194086	Lysophosphatidylcholine acyltransferase 2	Enzyme	Q7L5N7	Homo sapiens
MMDBp0194104	Lysocardiolipin acyltransferase 1	Enzyme	Q6UWP7	Homo sapiens
MMDBp0194105	Lysophosphatidic acid receptor 3	Enzyme	Q9UBY5	Homo sapiens
MMDBp0194106	Lysophosphatidic acid receptor 4	Unknown	Q99677	Homo sapiens
MMDBp0194107	Lysophosphatidic acid receptor 5	Enzyme	Q9H1C0	Homo sapiens
MMDBp0191672	Lysophospholipid acyltransferase LPCAT4	Enzyme	Q643R3	Escherichia coli (strain K12)
MMDBp0194108	Glycerol-3-phosphate acyltransferase 3	Enzyme	Q53EU6	Homo sapiens
MMDBp0194109	Lysophosphatidic acid phosphatase type 6	Enzyme	Q9NPH0	Homo sapiens
MMDBp0194110	Lysophosphatidic acid receptor 6	Unknown	P43657	Homo sapiens
MMDBp0194111	Lipase member H	Unknown	Q8WWY8	Homo sapiens
MMDBp0194112	Lipase member I	Unknown	Q6XZB0	Homo sapiens
MMDBp0194113	Lipid phosphate phosphatase-related protein type 4	Enzyme	Q7Z2D5	Homo sapiens
MMDBp0195471	Acylglycerol kinase, mitochondrial	Unknown	Q53H12	Homo sapiens
MMDBp0196031	Phospholipase D1 variant	Enzyme	Q59EA4	Homo sapiens
MMDBp0196049	1-acylglycerol-3-phosphate O-acyltransferase 6 (Lysophosphatidic acid acyltransferase, zeta), isoform CRA_b	Enzyme	Q2TU73	Homo sapiens
MMDBp0196050	Diacylglycerol kinase, epsilon 64kDa	Enzyme	A1L4Q0	Homo sapiens
MMDBp0196496	Lysophosphatidic acid receptor 1	Unknown	B1AP63	Homo sapiens
MMDBp0196497	High-affinity lysophosphatidic acid receptor homolog	Unknown	O43898	Homo sapiens
MMDBp0196498	LPAR1 protein	Unknown	Q6GPG7	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0002890	Glycerol 3-phosphate	1-hexadecanoyl-sn-glycerol 3-phosphate	1-acylglycerol-3-phosphate O-acyltransferase 6		VMH	12573444 17170135 17389595
MMDBr0007081	1-hexadecanoyl-sn-glycerol 3-phosphate	Glycerol 3-phosphate	Not Available		VMH	30371894

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	129	Human feces; Human sputum; Human ; Human unknown; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human stool; Human feces; pleural fluid plaque; bal	Unknown; Metabolic reconstruction
Bacteria	Firmicutes	265	Human feces; Human pleural fluid plaque; Human ; Human stool; Human subgingival plaque; Human saliva	Metabolic reconstruction
Bacteria	Actinobacteria	109	Human feces; Human pleural fluid plaque; Human dental plaque; Human sputum; Human ; Human nasopharyngeal swab; Human mucosa; Human supragingival plaque; Human subgingival plaque; Human saliva	Metabolic reconstruction
Bacteria	Bacteroidetes	20	Human feces; Human	Metabolic reconstruction
Bacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Fusobacteria	4	Human feces; Human	Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Species	Data Source	Reference
Animal	Haliotis	FooDB	Manually Annotated
Animal	Strombidae	FooDB	Manually Annotated
Animal	Clupea harengus harengus	FooDB	Manually Annotated
Animal	Undaria pinnatifida	FooDB	Manually Annotated
Animal	Peprilus triacanthus	FooDB	Manually Annotated
Animal	Rhodophyta	FooDB	Manually Annotated
Animal	Myoxocephalus	FooDB	Manually Annotated
Animal	Eucheuma	FooDB	Manually Annotated
Animal	Saccharina japonica	FooDB	Manually Annotated
Animal	Spirulina	FooDB	Manually Annotated
Animal	Lota lota	FooDB	Manually Annotated
Animal	Porphyra umbilicalis	FooDB	Manually Annotated
Animal	Chondrus crispus	FooDB	Manually Annotated
Animal	Laminaria	FooDB	Manually Annotated
Plant	Sechium edule	FooDB	Manually Annotated
Plant	Lactuca sativa l. var. longifolia	FooDB	Manually Annotated
Plant	Grataegosorbus mitschurinii	FooDB	Manually Annotated
Plant	Diospyros virginiana	FooDB	Manually Annotated
Plant	Origanum x majoricum	FooDB	Manually Annotated
Plant	Rubus x loganobaccus	FooDB	Manually Annotated
Plant	Tragopogon porrifolius	FooDB	Manually Annotated
Plant	Taraxacum officinale	FooDB	Manually Annotated
Plant	Rumex	FooDB	Manually Annotated
Plant	Allium ascalonicum	FooDB	Manually Annotated
Plant	Curcuma longa	FooDB	Manually Annotated
Plant	Rubus chamaemorus	FooDB	Manually Annotated
Plant	Ananas comosus	FooDB	Manually Annotated
Plant	Elettaria cardamomum	FooDB	Manually Annotated
Plant	Citrullus lanatus var. fistulosus	FooDB	Manually Annotated
Plant	Persea americana	FooDB	Manually Annotated
Plant	Amelanchier alnifolia	FooDB	Manually Annotated
Plant	Eugenia uniflora	FooDB	Manually Annotated
Plant	Annona reticulata	FooDB	Manually Annotated
Plant	Cichorium intybus	FooDB	Manually Annotated
Plant	Sesbania bispinosa	FooDB	Manually Annotated
Plant	Chenopodium quinoa	FooDB	Manually Annotated
Plant	Brassica oleracea var. botrytis	FooDB	Manually Annotated
Plant	Ribes x nidigrolaria	FooDB	Manually Annotated
Plant	Garcinia mangostana	FooDB	Manually Annotated
Plant	Cucumis melo	FooDB	Manually Annotated
Plant	Corchorus olitorius	FooDB	Manually Annotated
Plant	Dioscorea pentaphylla	FooDB	Manually Annotated
Plant	Juglans nigra	FooDB	Manually Annotated
Plant	Lathyrus sativus	FooDB	Manually Annotated
Plant	Allium tuberosum	FooDB	Manually Annotated
Plant	Cinnamomum verum	FooDB	Manually Annotated
Plant	Glycine max	FooDB	Manually Annotated
Plant	Petasites japonicus	FooDB	Manually Annotated
Plant	Gaylussacia baccata	FooDB	Manually Annotated
Plant	Prunus tomentosa	FooDB	Manually Annotated
Plant	Ocimum basilicum	FooDB	Manually Annotated
Plant	Mentha x piperita	FooDB	Manually Annotated
Plant	Maranta arundinacea	FooDB	Manually Annotated
Plant	Matteuccia struthiopteris	FooDB	Manually Annotated
Plant	Cucurbita moschata	FooDB	Manually Annotated
Plant	Macadamia	FooDB	Manually Annotated
Plant	Tilia	FooDB	Manually Annotated
Plant	Citrus limon	FooDB	Manually Annotated
Plant	Vaccinium myrtilloides	FooDB	Manually Annotated
Plant	Capsicum annuum var. annuum	FooDB	Manually Annotated
Plant	Apium graveolens var. rapaceum	FooDB	Manually Annotated
Plant	Papaver	FooDB	Manually Annotated
Plant	Rosa	FooDB	Manually Annotated
Plant	Sesamum orientale	FooDB	Manually Annotated
Plant	Nelumbo	FooDB	Manually Annotated
Plant	Brassica oleracea var. conica	FooDB	Manually Annotated
Plant	Annona cherimola	FooDB	Manually Annotated
Plant	Brassica rapa var. pekinensis	FooDB	Manually Annotated
Plant	Brassica rapa	FooDB	Manually Annotated
Plant	Lippia graveolens	FooDB	Manually Annotated
Plant	Prunus	FooDB	Manually Annotated
Plant	Capparis spinosa	FooDB	Manually Annotated
Plant	Citrus sinensis	FooDB	Manually Annotated
Plant	Lens culinaris	FooDB	Manually Annotated
Plant	Vaccinium deliciosum	FooDB	Manually Annotated
Plant	Phaseolus lunatus	FooDB	Manually Annotated
Plant	Artocarpus heterophyllus	FooDB	Manually Annotated
Plant	Prunus virginiana	FooDB	Manually Annotated
Plant	Linum usitatissimum	FooDB	Manually Annotated
Plant	Musa acuminata	FooDB	Manually Annotated
Plant	Citrullus lanatus	FooDB	Manually Annotated
Plant	Vigna unguiculata ssp. unguiculata	FooDB	Manually Annotated
Plant	Macadamia tetraphylla	FooDB	Manually Annotated
Plant	Prunus domestica	FooDB	Manually Annotated
Plant	Prunus armeniaca	FooDB	Manually Annotated
Plant	Phyllostachys edulis	FooDB	Manually Annotated
Plant	Carum carvi	FooDB	Manually Annotated
Plant	Lagenaria siceraria	FooDB	Manually Annotated
Plant	Allium schoenoprasum	FooDB	Manually Annotated
Plant	Carissa macrocarpa	FooDB	Manually Annotated
Plant	Citrus reticulata	FooDB	Manually Annotated
Plant	Satureja hortensis	FooDB	Manually Annotated
Plant	Averrhoa carambola	FooDB	Manually Annotated
Plant	Brassica rapa var. rapa	FooDB	Manually Annotated
Plant	Sorbus aucuparia	FooDB	Manually Annotated
Plant	Anethum graveolens	FooDB	Manually Annotated
Plant	Nelumbo nucifera	FooDB	Manually Annotated
Plant	Coriandrum sativum	FooDB	Manually Annotated
Plant	Bertholletia excelsa	FooDB	Manually Annotated
Plant	Cymbopogon citratus	FooDB	Manually Annotated
Plant	Brassica oleracea var. costata	FooDB	Manually Annotated
Plant	Panax	FooDB	Manually Annotated
Plant	Ceratonia siliqua	FooDB	Manually Annotated
Plant	Luffa aegyptiaca	FooDB	Manually Annotated
Plant	Anacardium occidentale	FooDB	Manually Annotated
Plant	Carthamus tinctorius	FooDB	Manually Annotated
Plant	Rubus occidentalis	FooDB	Manually Annotated
Plant	Vigna umbellata	FooDB	Manually Annotated
Plant	Cicer arietinum	FooDB	Manually Annotated
Plant	Allium fistulosum	FooDB	Manually Annotated
Plant	Capsicum	FooDB	Manually Annotated
Plant	Vaccinium alaskaense	FooDB	Manually Annotated
Plant	Lupinus	FooDB	Manually Annotated
Plant	Tilia cordata	FooDB	Manually Annotated
Plant	Camellia sinensis	FooDB	Manually Annotated
Plant	Prunus persica var. nucipersica	FooDB	Manually Annotated
Plant	Solanum lycopersicum var. lycopersicum	FooDB	Manually Annotated
Plant	Durio zibethinus	FooDB	Manually Annotated
Plant	Eriobotrya japonica	FooDB	Manually Annotated
Plant	Brassica napus var. pabularia	FooDB	Manually Annotated
Plant	Oenothera biennis	FooDB	Manually Annotated
Plant	Diospyros kaki	FooDB	Manually Annotated
Plant	Phaseolus vulgaris	FooDB	Manually Annotated
Plant	Ribes glandulosum	FooDB	Manually Annotated
Plant	Theobroma cacao	FooDB	Manually Annotated
Plant	Virola surinamensis	FooDB	Manually Annotated
Plant	Daucus carota ssp. sativus	FooDB	Manually Annotated
Plant	Verbena officinalis	FooDB	Manually Annotated
Plant	Vaccinium oxycoccos	FooDB	Manually Annotated
Plant	Rumex acetosa	FooDB	Manually Annotated
Plant	Syzygium aromaticum	FooDB	Manually Annotated
Plant	Brassica oleracea var. capitata	FooDB	Manually Annotated
Plant	Pyrus pyrifolia	FooDB	Manually Annotated
Plant	Vaccinium myrtillus	FooDB	Manually Annotated
Plant	Vaccinium parvifolium	FooDB	Manually Annotated
Plant	Aloysia triphylla	FooDB	Manually Annotated
Plant	Vicia faba	FooDB	Manually Annotated
Plant	Capsicum chinense	FooDB	Manually Annotated
Plant	Theobroma grandiflorum	FooDB	Manually Annotated
Plant	Vaccinium reticulatum	FooDB	Manually Annotated
Plant	Solanum quitoense	FooDB	Manually Annotated
Plant	Ginkgo biloba	FooDB	Manually Annotated
Plant	Vigna unguiculata ssp. cylindrica	FooDB	Manually Annotated
Plant	Flammulina velutipes	FooDB	Manually Annotated
Plant	Satureja montana	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Vitis vinifera	FooDB	Manually Annotated
Plant	Citrus japonica	FooDB	Manually Annotated
Plant	Prunus avium	FooDB	Manually Annotated
Plant	Perideridia oregana	FooDB	Manually Annotated
Plant	Vaccinium arboreum	FooDB	Manually Annotated
Plant	Pouteria sapota	FooDB	Manually Annotated
Plant	Wasabia japonica	FooDB	Manually Annotated
Plant	Capsicum annuum	FooDB	Manually Annotated
Plant	Piper nigrum	FooDB	Manually Annotated
Plant	Origanum onites	FooDB	Manually Annotated
Plant	Origanum vulgare	FooDB	Manually Annotated
Plant	Viburnum edule	FooDB	Manually Annotated
Plant	Dioscorea	FooDB	Manually Annotated
Plant	Brassica oleracea var. italica	FooDB	Manually Annotated
Plant	Momordica charantia	FooDB	Manually Annotated
Plant	Vaccinium uliginosum	FooDB	Manually Annotated
Plant	Castanea	FooDB	Manually Annotated
Plant	Rubus ursinus x idaeus	FooDB	Manually Annotated
Plant	Solanum melongena	FooDB	Manually Annotated
Plant	Pleurotus ostreatus	FooDB	Manually Annotated
Plant	Cirsium	FooDB	Manually Annotated
Plant	Opuntia	FooDB	Manually Annotated
Plant	Raphanus sativus var. sativus	FooDB	Manually Annotated
Plant	Colocasia esculenta	FooDB	Manually Annotated
Plant	Prunus persica var. persica	FooDB	Manually Annotated
Plant	Anthriscus cerefolium	FooDB	Manually Annotated
Plant	Nuphar lutea	FooDB	Manually Annotated
Plant	Lupinus albus	FooDB	Manually Annotated
Plant	Myristica fragrans	FooDB	Manually Annotated
Plant	Pachyrhizus erosus	FooDB	Manually Annotated
Plant	Cichorium endivia	FooDB	Manually Annotated
Plant	Apium graveolens	FooDB	Manually Annotated
Plant	Elaeis	FooDB	Manually Annotated
Plant	Cinnamomum	FooDB	Manually Annotated
Plant	Ribes uva-crispa	FooDB	Manually Annotated
Plant	Feijoa sellowiana	FooDB	Manually Annotated
Plant	Dysphania ambrosioides	FooDB	Manually Annotated
Plant	Raphanus sativus var. niger	FooDB	Manually Annotated
Plant	Photinia melanocarpa	FooDB	Manually Annotated
Plant	Salvia officinalis	FooDB	Manually Annotated
Plant	Rheum rhabarbarum	FooDB	Manually Annotated
Plant	Vaccinium	FooDB	Manually Annotated
Plant	Lablab purpureus	FooDB	Manually Annotated
Plant	Crocus sativus	FooDB	Manually Annotated
Plant	Citrus maxima	FooDB	Manually Annotated
Plant	Syzygium jambos	FooDB	Manually Annotated
Plant	Annona muricata	FooDB	Manually Annotated
Plant	Salix pulchra	FooDB	Manually Annotated
Plant	Castanea sativa	FooDB	Manually Annotated
Plant	Cydonia oblonga	FooDB	Manually Annotated
Plant	Fagus	FooDB	Manually Annotated
Plant	Cucurbita	FooDB	Manually Annotated
Plant	Opuntia cochenillifera	FooDB	Manually Annotated
Plant	Vaccinium ovatum	FooDB	Manually Annotated
Plant	Cocos nucifera	FooDB	Manually Annotated
Plant	Phaseolus coccineus	FooDB	Manually Annotated
Plant	Tamarindus indica	FooDB	Manually Annotated
Plant	Thymus pulegioides	FooDB	Manually Annotated
Plant	Mespilus germanica	FooDB	Manually Annotated
Plant	Brassica rapa var. perviridis	FooDB	Manually Annotated
Plant	Cucurbita pepo var. cylindrica	FooDB	Manually Annotated
Plant	Mentha aquatica	FooDB	Manually Annotated
Plant	Salvia elegans	FooDB	Manually Annotated
Plant	Mentha	FooDB	Manually Annotated
Plant	Sagittaria latifolia	FooDB	Manually Annotated
Plant	Psidium guajava	FooDB	Manually Annotated
Plant	Solanum tuberosum	FooDB	Manually Annotated
Plant	Olea europaea	FooDB	Manually Annotated
Plant	Sambucus	FooDB	Manually Annotated
Plant	Pinus	FooDB	Manually Annotated
Plant	Syzygium cumini	FooDB	Manually Annotated
Plant	Tilia tomentosa	FooDB	Manually Annotated
Plant	Daucus carota	FooDB	Manually Annotated
Plant	Typha angustifolia	FooDB	Manually Annotated
Plant	Empetrum nigrum	FooDB	Manually Annotated
Plant	Valerianella locusta	FooDB	Manually Annotated
Plant	Myrica rubra	FooDB	Manually Annotated
Plant	Vaccinium vitis-idaea	FooDB	Manually Annotated
Plant	Vaccinium angustifolium x vaccinium corymbosum	FooDB	Manually Annotated
Plant	Sisymbrium	FooDB	Manually Annotated
Plant	Vanilla	FooDB	Manually Annotated
Plant	Brassica oleracea l. var. capitata l. f. alba dc.	FooDB	Manually Annotated
Plant	Carya	FooDB	Manually Annotated
Plant	Physalis philadelphica var. immaculata	FooDB	Manually Annotated
Plant	Borago officinalis	FooDB	Manually Annotated
Plant	Raphanus sativus	FooDB	Manually Annotated
Plant	Prunus dulcis	FooDB	Manually Annotated
Plant	Vigna radiata	FooDB	Manually Annotated
Plant	Manihot esculenta	FooDB	Manually Annotated
Plant	Hyssopus officinalis	FooDB	Manually Annotated
Plant	Beta vulgaris ssp. cicla	FooDB	Manually Annotated
Plant	Scorzonera hispanica	FooDB	Manually Annotated
Plant	Vigna unguiculata ssp. sesquipedalis	FooDB	Manually Annotated
Plant	Angelica keiskei	FooDB	Manually Annotated
Plant	Ipomoea aquatica	FooDB	Manually Annotated
Plant	Musa x paradisiaca	FooDB	Manually Annotated
Plant	Cuminum cyminum	FooDB	Manually Annotated
Plant	Rubus spectabilis	FooDB	Manually Annotated
Plant	Allium sativum	FooDB	Manually Annotated
Plant	Rubus idaeus	FooDB	Manually Annotated
Plant	Arachis hypogaea	FooDB	Manually Annotated
Plant	Cantharellus cibarius	FooDB	Manually Annotated
Plant	Sinapis alba	FooDB	Manually Annotated
Plant	Fragaria x ananassa	FooDB	Manually Annotated
Plant	Pyrus communis	FooDB	Manually Annotated
Plant	Brassica ruvo	FooDB	Manually Annotated
Plant	Apium graveolens var. secalinum	FooDB	Manually Annotated
Plant	Morus nigra	FooDB	Manually Annotated
Plant	Solanum lycopersicum	FooDB	Manually Annotated
Plant	Abelmoschus esculentus	FooDB	Manually Annotated
Plant	Moringa oleifera	FooDB	Manually Annotated
Plant	Pinus edulis	FooDB	Manually Annotated
Plant	Passiflora edulis	FooDB	Manually Annotated
Plant	Opuntia macrorhiza	FooDB	Manually Annotated
Plant	Vigna angularis	FooDB	Manually Annotated
Plant	Mentha spicata	FooDB	Manually Annotated
Plant	Helianthus annuus	FooDB	Manually Annotated
Plant	Manilkara zapota	FooDB	Manually Annotated
Plant	Cucurbita pepo var. clypeata	FooDB	Manually Annotated
Plant	Corylus	FooDB	Manually Annotated
Plant	Malus	FooDB	Manually Annotated
Plant	Pisum sativum	FooDB	Manually Annotated
Plant	Sambucus nigra	FooDB	Manually Annotated
Plant	Allium cepa	FooDB	Manually Annotated
Plant	Juglans	FooDB	Manually Annotated
Plant	Petroselinum crispum	FooDB	Manually Annotated
Plant	Ribes nigrum	FooDB	Manually Annotated
Plant	Zingiber officinale	FooDB	Manually Annotated
Plant	Mangifera indica	FooDB	Manually Annotated
Plant	Chamaemelum nobile	FooDB	Manually Annotated
Plant	Illicium verum	FooDB	Manually Annotated
Plant	Laurus nobilis	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Auricularia auricula-judae	FooDB	Manually Annotated
Plant	Attalea speciosa	FooDB	Manually Annotated
Plant	Juglans ailanthifolia	FooDB	Manually Annotated
Plant	Melissa officinalis	FooDB	Manually Annotated
Plant	Hippophae rhamnoides	FooDB	Manually Annotated
Plant	Polygonum alpinum	FooDB	Manually Annotated
Plant	Brassica juncea	FooDB	Manually Annotated
Plant	Spinacia oleracea	FooDB	Manually Annotated
Plant	Pediomelum esculentum	FooDB	Manually Annotated
Plant	Auricularia polytricha	FooDB	Manually Annotated
Plant	Camellia oleifera	FooDB	Manually Annotated
Plant	Vaccinium corymbosum	FooDB	Manually Annotated
Plant	Carica papaya	FooDB	Manually Annotated
Plant	Chrysanthemum coronarium	FooDB	Manually Annotated
Plant	Eleocharis dulcis	FooDB	Manually Annotated
Plant	Thymus vulgaris	FooDB	Manually Annotated
Plant	Actinidia chinensis	FooDB	Manually Annotated
Plant	Pimenta dioica	FooDB	Manually Annotated
Plant	Medicago sativa	FooDB	Manually Annotated
Plant	Vigna mungo	FooDB	Manually Annotated
Plant	Rubus arcticus	FooDB	Manually Annotated
Plant	Agaricus bisporus	FooDB	Manually Annotated
Plant	Cajanus cajan	FooDB	Manually Annotated
Plant	Rumex articus	FooDB	Manually Annotated
Plant	Origanum majorana	FooDB	Manually Annotated
Plant	Armoracia rusticana	FooDB	Manually Annotated
Plant	Prunus persica	FooDB	Manually Annotated
Plant	Hibiscus sabdariffa	FooDB	Manually Annotated
Plant	Benincasa hispida	FooDB	Manually Annotated
Plant	Canarium ovatum	FooDB	Manually Annotated
Plant	Ribes aureum var. villosum	FooDB	Manually Annotated
Plant	Cucurbita pepo var. cylindrica	FooDB	Manually Annotated
Plant	Brassica oleracea var. gemmifera	FooDB	Manually Annotated
Plant	Foeniculum vulgare	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Phoenix dactylifera	FooDB	Manually Annotated
Plant	Vaccinium macrocarpon	FooDB	Manually Annotated
Plant	Brassica oleracea var. gongylodes	FooDB	Manually Annotated
Plant	Arctium lappa	FooDB	Manually Annotated
Plant	Juglans cinerea	FooDB	Manually Annotated
Plant	Prunus cerasus	FooDB	Manually Annotated
Plant	Artocarpus altilis	FooDB	Manually Annotated
Plant	Eruca vesicaria ssp. sativa	FooDB	Manually Annotated
Plant	Rosmarinus officinalis	FooDB	Manually Annotated
Plant	Citrus x paradisi	FooDB	Manually Annotated
Plant	Vigna unguiculata	FooDB	Manually Annotated
Plant	Cynara scolymus	FooDB	Manually Annotated
Plant	Cyathea	FooDB	Manually Annotated
Plant	Metroxylon sagu	FooDB	Manually Annotated
Plant	Vitis rotundifolia	FooDB	Manually Annotated
Plant	Brosimum alicastrum	FooDB	Manually Annotated
Plant	Ficus carica	FooDB	Manually Annotated
Plant	Lentinus edodes	FooDB	Manually Annotated
Plant	Psidium cattleianum	FooDB	Manually Annotated
Plant	Beta vulgaris var. rubra	FooDB	Manually Annotated
Plant	Castanea mollissima	FooDB	Manually Annotated
Plant	Lepidium sativum	FooDB	Manually Annotated
Plant	Morus	FooDB	Manually Annotated
Plant	Helianthus tuberosus	FooDB	Manually Annotated
Plant	Phytolacca americana	FooDB	Manually Annotated
Plant	Grifola frondosa	FooDB	Manually Annotated
Plant	Vitis labrusca	FooDB	Manually Annotated
Plant	Tetragonia tetragonioides	FooDB	Manually Annotated
Plant	Artemisia vulgaris	FooDB	Manually Annotated
Plant	Cucumis metuliferus	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Nephelium lappaceum	FooDB	Manually Annotated
Plant	Myrica	FooDB	Manually Annotated
Plant	Corylus avellana	FooDB	Manually Annotated
Plant	Castanea crenata	FooDB	Manually Annotated
Plant	Litchi chinensis	FooDB	Manually Annotated
Plant	Juglans regia	FooDB	Manually Annotated
Plant	Quercus	FooDB	Manually Annotated
Plant	Trigonella foenum-graecum	FooDB	Manually Annotated
Plant	Vaccinium angustifolium	FooDB	Manually Annotated
Plant	Malpighia emarginata	FooDB	Manually Annotated
Plant	Physalis	FooDB	Manually Annotated
Plant	Brassica oleracea var. sabauda	FooDB	Manually Annotated
Plant	Thelesperma	FooDB	Manually Annotated
Plant	Brassica napus	FooDB	Manually Annotated
Plant	Asparagus officinalis	FooDB	Manually Annotated
Plant	Chamerion angustifolium	FooDB	Manually Annotated
Plant	Levisticum officinale	FooDB	Manually Annotated
Plant	Pimpinella anisum	FooDB	Manually Annotated
Plant	Vaccinium elliottii	FooDB	Manually Annotated
Plant	Artemisia dracunculus	FooDB	Manually Annotated
Plant	Matricaria recutita	FooDB	Manually Annotated
Plant	Citrus aurantiifolia	FooDB	Manually Annotated
Plant	Ziziphus zizyphus	FooDB	Manually Annotated
Plant	Lactuca sativa	FooDB	Manually Annotated
Plant	Dimocarpus longan	FooDB	Manually Annotated
Plant	Eragrostis tef	FooDB	Manually Annotated
Plant	Salvia hispanica	FooDB	Manually Annotated
Plant	Pangium edule	FooDB	Manually Annotated
Plant	Pistacia vera	FooDB	Manually Annotated
Plant	Cynara cardunculus	FooDB	Manually Annotated
Plant	Malus pumila	FooDB	Manually Annotated
Plant	Vitellaria paradoxa	FooDB	Manually Annotated
Plant	Allium	FooDB	Manually Annotated
Plant	Brassica oleracea var. viridis	FooDB	Manually Annotated
Plant	Punica granatum	FooDB	Manually Annotated
Plant	Agave	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Hedysarum alpinum	FooDB	Manually Annotated
Plant	Diospyros	FooDB	Manually Annotated
Plant	Vigna aconitifolia	FooDB	Manually Annotated
Plant	Amaranthus	FooDB	Manually Annotated
Plant	Gossypium	FooDB	Manually Annotated
Plant	Beta vulgaris	FooDB	Manually Annotated
Plant	Mammea americana	FooDB	Manually Annotated
Plant	Annona squamosa	FooDB	Manually Annotated
Plant	Brassica alboglabra	FooDB	Manually Annotated
Plant	Apium graveolens var. dulce	FooDB	Manually Annotated
Plant	Vitis	FooDB	Manually Annotated
Plant	Cucumis sativus	FooDB	Manually Annotated
Plant	Xanthosoma sagittifolium	FooDB	Manually Annotated
Plant	Basella alba	FooDB	Manually Annotated
Plant	Citrus latifolia	FooDB	Manually Annotated
Plant	Carya illinoinensis	FooDB	Manually Annotated
Plant	Capsicum baccatum var. baccatum	FooDB	Manually Annotated
Plant	Byrsonima crassifolia	FooDB	Manually Annotated
Plant	Ribes rubrum	FooDB	Manually Annotated
Plant	Capsicum pubescens	FooDB	Manually Annotated
Plant	Cinnamomum aromaticum	FooDB	Manually Annotated
Plant	Crateva religiosa	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Portulaca oleracea	FooDB	Manually Annotated
Plant	Vitis aestivalis	FooDB	Manually Annotated
Plant	Brassica rapa var. chinensis	FooDB	Manually Annotated
Plant	Eugenia javanica	FooDB	Manually Annotated
Plant	Ipomoea batatas	FooDB	Manually Annotated
Plant	Mentha arvensis	FooDB	Manually Annotated
Plant	Pastinaca sativa	FooDB	Manually Annotated
Plant	Chenopodium album	FooDB	Manually Annotated
Plant	Cucurbita maxima	FooDB	Manually Annotated
Plant	Psophocarpus tetragonolobus	FooDB	Manually Annotated
Plant	Vaccinium stamineum	FooDB	Manually Annotated
Plant	Solanum lycopersicum var. cerasiforme	FooDB	Manually Annotated
Plant	Allium ampeloprasum	FooDB	Manually Annotated
Plant	Brassica oleracea	FooDB	Manually Annotated

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB
Human All tissues	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597

External Links

HMDB ID

HMDB0007853

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB030254

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C04036

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

89566

PDB ID

Not Available

ChEBI ID

64023

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Gerrard JM, Clawson CC, White JG: Lysophosphatidic acids: III. Enhancement of neutrophil chemotaxis. Am J Pathol. 1980 Sep;100(3):609-18. [PubMed:7416233 ]
Shen Z, Wu M, Elson P, Kennedy AW, Belinson J, Casey G, Xu Y: Fatty acid composition of lysophosphatidic acid and lysophosphatidylinositol in plasma from patients with ovarian cancer and other gynecological diseases. Gynecol Oncol. 2001 Oct;83(1):25-30. doi: 10.1006/gyno.2001.6357. [PubMed:11585410 ]
Aoki J: Mechanisms of lysophosphatidic acid production. Semin Cell Dev Biol. 2004 Oct;15(5):477-89. doi: 10.1016/j.semcdb.2004.05.001. [PubMed:15271293 ]

Showing metabocard for 1-hexadecanoyl-sn-glycerol 3-phosphate (MMDBc0031547)

MOL for #<Metabolite:0x00007fdaf593c0b0>

3D MOL for #<Metabolite:0x00007fdaf593c0b0>

3D SDF for #<Metabolite:0x00007fdaf593c0b0>

3D-SDF for #<Metabolite:0x00007fdaf593c0b0>

PDB for #<Metabolite:0x00007fdaf593c0b0>

3D PDB for #<Metabolite:0x00007fdaf593c0b0>

SMILES for #<Metabolite:0x00007fdaf593c0b0>

INCHI for #<Metabolite:0x00007fdaf593c0b0>

Structure for #<Metabolite:0x00007fdaf593c0b0>

3D Structure for #<Metabolite:0x00007fdaf593c0b0>