Hmdb loader

Showing metabocard for LysoPA(i-13:0/0:0) (HMDB0114764)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-09-09 02:38:36 UTC
Update Date2022-11-30 19:25:54 UTC
HMDB IDHMDB0114764
Secondary Accession NumbersNone
Metabolite Identification
Common NameLysoPA(i-13:0/0:0)
DescriptionLysoPA(i-13:0/0:0) is a lysophosphatidic acid. It is a glycerophospholipid in which a phosphate moiety occupies a glycerol substitution site. Lysophosphatidic acids can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) or C-2 (sn-2) position. Fatty acids containing 16 and 18 carbons are the most common. LysoPA(i-13:0/0:0), in particular, consists of one chain of isotridecanoic acid at the C-1 position. Lysophosphatidic acid is the simplest possible glycerophospholipid. It is the biosynthetic precursor of phosphatidic acid. Although it is present at very low levels only in animal tissues, it is extremely important biologically, influencing many biochemical processes.
Structure
Data?1563873518
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0114764 (LysoPA(i-13:0/0:0))

LPA(i-13:0/0:0)
  Mrv1652309221723022D          

 24 23  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
   -2.3319   -3.6412    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
 22 24  1  0  0  0  0
M  END
Download

3D MOL for HMDB0114764 (LysoPA(i-13:0/0:0))

HMDB0114764
     RDKit          3D
LysoPA(i-13:0/0:0)
 57 56  0  0  0  0  0  0  0  0999 V2000
   -7.1585   -1.9175   -0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4599   -0.4542   -0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8430   -0.2614   -0.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5042    0.3531   -1.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0742    0.2648   -0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2447    1.1248   -1.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7762    1.1092   -1.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5381    1.6181    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    1.5912    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5002    0.1991    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9861    0.2321    0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532   -1.1739    0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981   -1.1278    0.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6639   -2.1764    0.9121 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6145    0.0660    1.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9741    0.1881    1.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8990   -0.2771    0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6570    0.4913   -0.6718 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3076   -0.1658    0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2420   -0.5751   -0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8137   -0.4535    0.5437 P   0  0  0  0  0  5  0  0  0  0  0  0
   10.3822   -1.7895    0.9773 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0001    0.6744    1.7870 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7815    0.0844   -0.7562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5152   -2.3513   -1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1182   -2.1739   -0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8470   -2.3660    0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3916   -0.0699    0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9268    0.7823   -1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9163   -0.9209   -1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6344   -0.4874   -0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6061    0.1005   -2.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8076    1.4172   -1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0142    0.5888    0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7690   -0.7986   -0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3175    0.6757   -2.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6561    2.1459   -1.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3691    0.1168   -1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2697    1.8061   -2.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8976    2.6641    0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0312    0.9541    0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9643    1.9292    1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4900    2.3104   -0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052   -0.2704   -0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9682   -0.4405    1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1115    0.6033    1.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4945    0.8812   -0.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939   -1.7867    1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4105   -1.5836   -0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2248   -0.2536    2.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1740    1.2915    1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7180   -1.3329    0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5057    1.4534   -0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5080    0.9330    1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4439   -0.6389    1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9624    0.2718    2.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8661   -0.6994   -1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 23 56  1  0
 24 57  1  0
M  END
Download

3D SDF for HMDB0114764 (LysoPA(i-13:0/0:0))

LPA(i-13:0/0:0)
  Mrv1652309221723022D          

 24 23  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
   -2.3319   -3.6412    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
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0114764

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCCCCCCCC(=O)OCC(O)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H33O7P/c1-14(2)10-8-6-4-3-5-7-9-11-16(18)22-12-15(17)13-23-24(19,20)21/h14-15,17H,3-13H2,1-2H3,(H2,19,20,21)

> <INCHI_KEY>
RJPMJHYNCNEFDQ-UHFFFAOYSA-N

> <FORMULA>
C16H33O7P

> <MOLECULAR_WEIGHT>
368.407

> <EXACT_MASS>
368.196390401

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.496423652836526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-hydroxy-3-[(11-methyldodecanoyl)oxy]propoxy}phosphonic acid

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
3.4672182846666666

> <ALOGPS_LOGS>
-3.83

> <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>
91.12499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-[(11-methyldodecanoyl)oxy]propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0114764 (LysoPA(i-13:0/0:0))

HMDB0114764
     RDKit          3D
LysoPA(i-13:0/0:0)
 57 56  0  0  0  0  0  0  0  0999 V2000
   -7.1585   -1.9175   -0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4599   -0.4542   -0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8430   -0.2614   -0.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5042    0.3531   -1.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0742    0.2648   -0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2447    1.1248   -1.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7762    1.1092   -1.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5381    1.6181    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    1.5912    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5002    0.1991    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9861    0.2321    0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532   -1.1739    0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981   -1.1278    0.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6639   -2.1764    0.9121 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6145    0.0660    1.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9741    0.1881    1.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8990   -0.2771    0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6570    0.4913   -0.6718 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3076   -0.1658    0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2420   -0.5751   -0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8137   -0.4535    0.5437 P   0  0  0  0  0  5  0  0  0  0  0  0
   10.3822   -1.7895    0.9773 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0001    0.6744    1.7870 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7815    0.0844   -0.7562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5152   -2.3513   -1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1182   -2.1739   -0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8470   -2.3660    0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3916   -0.0699    0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9268    0.7823   -1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9163   -0.9209   -1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6344   -0.4874   -0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6061    0.1005   -2.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8076    1.4172   -1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0142    0.5888    0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7690   -0.7986   -0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3175    0.6757   -2.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6561    2.1459   -1.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3691    0.1168   -1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2697    1.8061   -2.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8976    2.6641    0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0312    0.9541    0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9643    1.9292    1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4900    2.3104   -0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052   -0.2704   -0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9682   -0.4405    1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1115    0.6033    1.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4945    0.8812   -0.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939   -1.7867    1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4105   -1.5836   -0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2248   -0.2536    2.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1740    1.2915    1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7180   -1.3329    0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5057    1.4534   -0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5080    0.9330    1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4439   -0.6389    1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9624    0.2718    2.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8661   -0.6994   -1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 23 56  1  0
 24 57  1  0
M  END
Download

PDB for HMDB0114764 (LysoPA(i-13:0/0:0))

HEADER    PROTEIN                                 22-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: LPA(i-13:0/0:0)                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-SEP-17         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      -4.353  -6.797   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   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END
Download

3D PDB for HMDB0114764 (LysoPA(i-13:0/0:0))

COMPND    HMDB0114764
HETATM    1  C1  UNL     1      -7.159  -1.918  -0.393  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.460  -0.454  -0.422  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.843  -0.261  -0.992  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.504   0.353  -1.253  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.074   0.265  -0.785  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.245   1.125  -1.715  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.776   1.109  -1.332  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.538   1.618   0.045  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.072   1.591   0.363  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.500   0.199   0.297  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.986   0.232   0.641  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.553  -1.174   0.572  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.998  -1.128   0.910  1.00  0.00           C  
HETATM   14  O1  UNL     1       3.664  -2.176   0.912  1.00  0.00           O  
HETATM   15  O2  UNL     1       3.615   0.066   1.222  1.00  0.00           O  
HETATM   16  C14 UNL     1       4.974   0.188   1.551  1.00  0.00           C  
HETATM   17  C15 UNL     1       5.899  -0.277   0.454  1.00  0.00           C  
HETATM   18  O3  UNL     1       5.657   0.491  -0.672  1.00  0.00           O  
HETATM   19  C16 UNL     1       7.308  -0.166   0.948  1.00  0.00           C  
HETATM   20  O4  UNL     1       8.242  -0.575  -0.002  1.00  0.00           O  
HETATM   21  P1  UNL     1       9.814  -0.453   0.544  1.00  0.00           P  
HETATM   22  O5  UNL     1      10.382  -1.789   0.977  1.00  0.00           O  
HETATM   23  O6  UNL     1      10.000   0.674   1.787  1.00  0.00           O  
HETATM   24  O7  UNL     1      10.781   0.084  -0.756  1.00  0.00           O  
HETATM   25  H1  UNL     1      -7.515  -2.351  -1.368  1.00  0.00           H  
HETATM   26  H2  UNL     1      -6.118  -2.174  -0.165  1.00  0.00           H  
HETATM   27  H3  UNL     1      -7.847  -2.366   0.381  1.00  0.00           H  
HETATM   28  H4  UNL     1      -7.392  -0.070   0.619  1.00  0.00           H  
HETATM   29  H5  UNL     1      -8.927   0.782  -1.379  1.00  0.00           H  
HETATM   30  H6  UNL     1      -8.916  -0.921  -1.887  1.00  0.00           H  
HETATM   31  H7  UNL     1      -9.634  -0.487  -0.236  1.00  0.00           H  
HETATM   32  H8  UNL     1      -6.606   0.100  -2.329  1.00  0.00           H  
HETATM   33  H9  UNL     1      -6.808   1.417  -1.159  1.00  0.00           H  
HETATM   34  H10 UNL     1      -5.014   0.589   0.259  1.00  0.00           H  
HETATM   35  H11 UNL     1      -4.769  -0.799  -0.828  1.00  0.00           H  
HETATM   36  H12 UNL     1      -4.318   0.676  -2.727  1.00  0.00           H  
HETATM   37  H13 UNL     1      -4.656   2.146  -1.774  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.369   0.117  -1.516  1.00  0.00           H  
HETATM   39  H15 UNL     1      -2.270   1.806  -2.044  1.00  0.00           H  
HETATM   40  H16 UNL     1      -2.898   2.664   0.141  1.00  0.00           H  
HETATM   41  H17 UNL     1      -3.031   0.954   0.812  1.00  0.00           H  
HETATM   42  H18 UNL     1      -0.964   1.929   1.434  1.00  0.00           H  
HETATM   43  H19 UNL     1      -0.490   2.310  -0.254  1.00  0.00           H  
HETATM   44  H20 UNL     1      -0.605  -0.270  -0.702  1.00  0.00           H  
HETATM   45  H21 UNL     1      -0.968  -0.440   1.075  1.00  0.00           H  
HETATM   46  H22 UNL     1       1.111   0.603   1.674  1.00  0.00           H  
HETATM   47  H23 UNL     1       1.494   0.881  -0.074  1.00  0.00           H  
HETATM   48  H24 UNL     1       0.994  -1.787   1.321  1.00  0.00           H  
HETATM   49  H25 UNL     1       1.411  -1.584  -0.454  1.00  0.00           H  
HETATM   50  H26 UNL     1       5.225  -0.254   2.541  1.00  0.00           H  
HETATM   51  H27 UNL     1       5.174   1.292   1.675  1.00  0.00           H  
HETATM   52  H28 UNL     1       5.718  -1.333   0.168  1.00  0.00           H  
HETATM   53  H29 UNL     1       5.506   1.453  -0.467  1.00  0.00           H  
HETATM   54  H30 UNL     1       7.508   0.933   1.118  1.00  0.00           H  
HETATM   55  H31 UNL     1       7.444  -0.639   1.933  1.00  0.00           H  
HETATM   56  H32 UNL     1       9.962   0.272   2.677  1.00  0.00           H  
HETATM   57  H33 UNL     1      10.866  -0.699  -1.368  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    4   28
CONECT    3   29   30   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7   36   37
CONECT    7    8   38   39
CONECT    8    9   40   41
CONECT    9   10   42   43
CONECT   10   11   44   45
CONECT   11   12   46   47
CONECT   12   13   48   49
CONECT   13   14   14   15
CONECT   15   16
CONECT   16   17   50   51
CONECT   17   18   19   52
CONECT   18   53
CONECT   19   20   54   55
CONECT   20   21
CONECT   21   22   22   23   24
CONECT   23   56
CONECT   24   57
END
Download

SMILES for HMDB0114764 (LysoPA(i-13:0/0:0))

CC(C)CCCCCCCCCC(=O)OCC(O)COP(O)(O)=O
Download

INCHI for HMDB0114764 (LysoPA(i-13:0/0:0))

InChI=1S/C16H33O7P/c1-14(2)10-8-6-4-3-5-7-9-11-16(18)22-12-15(17)13-23-24(19,20)21/h14-15,17H,3-13H2,1-2H3,(H2,19,20,21)
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Isotridecanoyl-glycero-3-phosphateHMDB
1-Isotridecanoyl-lysophosphatidic acidHMDB
LPA(i-13:0)HMDB
Lysophosphatidic acid(i-13:0/0:0)HMDB
Lysophosphatidic acid(i-13:0)HMDB
LPA(i-13:0/0:0)HMDB
1-Isotridecanoyl-phosphatidic acidHMDB
LPA(13:0)HMDB
Lysophosphatidic acid(13:0)HMDB
Chemical FormulaC16H33O7P
Average Molecular Weight368.407
Monoisotopic Molecular Weight368.196390401
IUPAC Name{2-hydroxy-3-[(11-methyldodecanoyl)oxy]propoxy}phosphonic acid
Traditional Name2-hydroxy-3-[(11-methyldodecanoyl)oxy]propoxyphosphonic acid
CAS Registry NumberNot Available
SMILES
CC(C)CCCCCCCCCC(=O)OCC(O)COP(O)(O)=O
InChI Identifier
InChI=1S/C16H33O7P/c1-14(2)10-8-6-4-3-5-7-9-11-16(18)22-12-15(17)13-23-24(19,20)21/h14-15,17H,3-13H2,1-2H3,(H2,19,20,21)
InChI KeyRJPMJHYNCNEFDQ-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphates
Direct Parent1-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 FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.46ALOGPS
logP3.47ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)1.51ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area113.29 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity91.12 m³·mol⁻¹ChemAxon
Polarizability40.5 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+188.80931661259
DarkChem[M-H]-182.66631661259
DeepCCS[M+H]+178.73130932474
DeepCCS[M-H]-176.01430932474
DeepCCS[M-2H]-209.84930932474
DeepCCS[M+Na]+186.47830932474
AllCCS[M+H]+193.032859911
AllCCS[M+H-H2O]+190.632859911
AllCCS[M+NH4]+195.232859911
AllCCS[M+Na]+195.832859911
AllCCS[M-H]-187.832859911
AllCCS[M+Na-2H]-189.432859911
AllCCS[M+HCOO]-191.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
LysoPA(i-13:0/0:0)CC(C)CCCCCCCCCC(=O)OCC(O)COP(O)(O)=O3650.2Standard polar33892256
LysoPA(i-13:0/0:0)CC(C)CCCCCCCCCC(=O)OCC(O)COP(O)(O)=O2331.6Standard non polar33892256
LysoPA(i-13:0/0:0)CC(C)CCCCCCCCCC(=O)OCC(O)COP(O)(O)=O2737.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
LysoPA(i-13:0/0:0),1TMS,isomer #1CC(C)CCCCCCCCCC(=O)OCC(COP(=O)(O)O)O[Si](C)(C)C2761.5Semi standard non polar33892256
LysoPA(i-13:0/0:0),1TMS,isomer #2CC(C)CCCCCCCCCC(=O)OCC(O)COP(=O)(O)O[Si](C)(C)C2748.4Semi standard non polar33892256
LysoPA(i-13:0/0:0),2TMS,isomer #1CC(C)CCCCCCCCCC(=O)OCC(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C2769.2Semi standard non polar33892256
LysoPA(i-13:0/0:0),2TMS,isomer #1CC(C)CCCCCCCCCC(=O)OCC(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C2602.6Standard non polar33892256
LysoPA(i-13:0/0:0),2TMS,isomer #1CC(C)CCCCCCCCCC(=O)OCC(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C3330.1Standard polar33892256
LysoPA(i-13:0/0:0),2TMS,isomer #2CC(C)CCCCCCCCCC(=O)OCC(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2773.0Semi standard non polar33892256
LysoPA(i-13:0/0:0),2TMS,isomer #2CC(C)CCCCCCCCCC(=O)OCC(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2598.0Standard non polar33892256
LysoPA(i-13:0/0:0),2TMS,isomer #2CC(C)CCCCCCCCCC(=O)OCC(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C3059.3Standard polar33892256
LysoPA(i-13:0/0:0),3TMS,isomer #1CC(C)CCCCCCCCCC(=O)OCC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2775.7Semi standard non polar33892256
LysoPA(i-13:0/0:0),3TMS,isomer #1CC(C)CCCCCCCCCC(=O)OCC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2665.3Standard non polar33892256
LysoPA(i-13:0/0:0),3TMS,isomer #1CC(C)CCCCCCCCCC(=O)OCC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2902.0Standard polar33892256
LysoPA(i-13:0/0:0),1TBDMS,isomer #1CC(C)CCCCCCCCCC(=O)OCC(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C3025.6Semi standard non polar33892256
LysoPA(i-13:0/0:0),1TBDMS,isomer #2CC(C)CCCCCCCCCC(=O)OCC(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C2978.5Semi standard non polar33892256
LysoPA(i-13:0/0:0),2TBDMS,isomer #1CC(C)CCCCCCCCCC(=O)OCC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3236.5Semi standard non polar33892256
LysoPA(i-13:0/0:0),2TBDMS,isomer #1CC(C)CCCCCCCCCC(=O)OCC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2913.9Standard non polar33892256
LysoPA(i-13:0/0:0),2TBDMS,isomer #1CC(C)CCCCCCCCCC(=O)OCC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3454.4Standard polar33892256
LysoPA(i-13:0/0:0),2TBDMS,isomer #2CC(C)CCCCCCCCCC(=O)OCC(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3210.0Semi standard non polar33892256
LysoPA(i-13:0/0:0),2TBDMS,isomer #2CC(C)CCCCCCCCCC(=O)OCC(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2890.6Standard non polar33892256
LysoPA(i-13:0/0:0),2TBDMS,isomer #2CC(C)CCCCCCCCCC(=O)OCC(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3248.7Standard polar33892256
LysoPA(i-13:0/0:0),3TBDMS,isomer #1CC(C)CCCCCCCCCC(=O)OCC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3461.0Semi standard non polar33892256
LysoPA(i-13:0/0:0),3TBDMS,isomer #1CC(C)CCCCCCCCCC(=O)OCC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3080.7Standard non polar33892256
LysoPA(i-13:0/0:0),3TBDMS,isomer #1CC(C)CCCCCCCCCC(=O)OCC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3146.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - LysoPA(i-13:0/0:0) GC-MS (1 TMS) - 70eV, Positivesplash10-01ot-9511000000-f0764dfc127015c5fa772017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPA(i-13:0/0:0) GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPA(i-13:0/0:0) GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPA(i-13:0/0:0) 10V, Positive-QTOFsplash10-014i-0009000000-ae3cb9d947a21a68fc222021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPA(i-13:0/0:0) 20V, Positive-QTOFsplash10-014i-0009000000-ae3cb9d947a21a68fc222021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPA(i-13:0/0:0) 40V, Positive-QTOFsplash10-0fka-0904000000-3861437af1a9373083492021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPA(i-13:0/0:0) 10V, Negative-QTOFsplash10-014i-0009000000-85b0352f5970344af9282021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPA(i-13:0/0:0) 20V, Negative-QTOFsplash10-014i-0009000000-85b0352f5970344af9282021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPA(i-13:0/0:0) 40V, Negative-QTOFsplash10-0wmi-2956000000-7402ba42a10ec3c4105f2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound17786739
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Moritz A, De Graan PN, Gispen WH, Wirtz KW: Phosphatidic acid is a specific activator of phosphatidylinositol-4-phosphate kinase. J Biol Chem. 1992 Apr 15;267(11):7207-10. [PubMed:1313792 ]
  2. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  3. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  4. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  5. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  6. Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
  7. Moolenaar WH, Kruijer W, Tilly BC, Verlaan I, Bierman AJ, de Laat SW: Growth factor-like action of phosphatidic acid. Nature. 1986 Sep 11-17;323(6084):171-3. [PubMed:3748188 ]
  8. Yang CY, Frohman MA: Mitochondria: signaling with phosphatidic acid. Int J Biochem Cell Biol. 2012 Aug;44(8):1346-50. doi: 10.1016/j.biocel.2012.05.006. Epub 2012 May 15. [PubMed:22609101 ]
  9. Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
  10. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.