MiMeDB: Showing metabocard for LPA(18:1(9Z)/0:0) (MMDBc0032030)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:59:20 UTC

Update Date

2022-08-31 18:27:35 UTC

Metabolite ID

MMDBc0032030

Metabolite Identification

Common Name

LPA(18:1(9Z)/0:0)

Description

NULL

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02231221472D          

 30 29  0  0  1  0            999 V2000
    9.2142   -8.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8892   -8.6244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5644   -8.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5390   -8.6244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2395   -8.6244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4161   -9.4040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3015   -9.4337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1345   -8.6244    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.8417   -9.7048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1345   -7.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1229   -9.0271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1001   -8.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3856   -8.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6711   -8.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9567   -8.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2422   -8.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5277   -8.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8132   -8.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0987   -8.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3843   -8.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6698   -8.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9553   -8.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2409   -8.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5263   -8.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8119   -8.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0974   -8.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3829   -8.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6685   -8.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9540   -8.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9540   -7.3869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  1  0  0  0
  2  7  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8  4  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
  5 29  1  0  0  0  0
M  END


  Mrv0541 02231221472D          

 30 29  0  0  1  0            999 V2000
    9.2142   -8.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8892   -8.6244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5644   -8.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5390   -8.6244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2395   -8.6244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4161   -9.4040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3015   -9.4337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1345   -8.6244    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.8417   -9.7048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1345   -7.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1229   -9.0271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1001   -8.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3856   -8.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6711   -8.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9567   -8.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2422   -8.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5277   -8.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8132   -8.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0987   -8.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3843   -8.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6698   -8.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9553   -8.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2409   -8.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5263   -8.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8119   -8.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0974   -8.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3829   -8.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6685   -8.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9540   -8.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9540   -7.3869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  1  0  0  0
  2  7  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8  4  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
  5 29  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032030

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@](O)([H])COP(O)(=O)O

> <INCHI_IDENTIFIER>
InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9-/t20-/m1/s1

> <INCHI_KEY>
WRGQSWVCFNIUNZ-GDCKJWNLSA-N

> <FORMULA>
C21H41O7P

> <MOLECULAR_WEIGHT>
436.5198

> <EXACT_MASS>
436.258990178

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
49.155153434673906

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2R)-2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphonic acid

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
5.485689521666666

> <ALOGPS_LOGS>
-5.43

> <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>
115.29899999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-oleoyl lysophosphatidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      17.200 -15.371   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.460 -16.099   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.720 -15.371   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      15.939 -16.099   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      20.980 -16.099   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      19.443 -17.554   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      17.363 -17.610   0.000  0.00  0.00           H+0
HETATM    8  P   UNK     0      13.318 -16.099   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0      14.638 -18.116   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      13.318 -14.046   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      11.429 -16.851   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      44.987 -15.329   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      43.653 -16.099   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      42.319 -15.329   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      40.986 -16.099   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      39.652 -15.329   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      38.318 -16.099   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      36.985 -15.329   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      35.651 -16.099   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      34.317 -15.329   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      32.984 -15.329   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      31.650 -16.099   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      30.316 -15.329   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      28.982 -16.099   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      27.649 -15.329   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      26.315 -16.099   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      24.981 -15.329   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      23.648 -16.099   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.314 -15.329   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      22.314 -13.789   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6    7                                             
CONECT    3    2    5                                                       
CONECT    4    1    8                                                       
CONECT    5    3   29                                                       
CONECT    6    2                                                            
CONECT    7    2                                                            
CONECT    8    9   10   11    4                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12   13                                                            
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30    5                                                  
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   58    0
END

Synonyms

Value	Source
1-(9Z-Octadecenoyl)-sn-glycero-3-phosphate	ChEBI
1-O-Oleoyl-sn-glycerol 3-phosphate	ChEBI
1-O-Oleyl-sn-glycerol 3-phosphate	ChEBI
1-Oleoyl lysophosphatidic acid	ChEBI
1-Oleoyl-2-lyso-sn-glycerol 3-phosphatidic acid	ChEBI
1-Oleoyl-sn-glycero-3-phosphate	ChEBI
1-Oleoylglycerol 3-phosphate	ChEBI
1-Oleyl-2-lyso-sn-glycerol 3-phosphatidic acid	ChEBI
1-Oleyl-sn-glycerol 3-phosphate	ChEBI
1-Oleylglycerol 3-phosphate	ChEBI
1-Oleyllysophosphatidic acid	ChEBI
18:1 LPA	ChEBI
LPA 18:1	ChEBI
LPA(18:1(9Z)/0:0)	ChEBI
LPA(18:1)	ChEBI
LPA(18:1/0:0)	ChEBI
LPA(18:1n9/0:0)	ChEBI
LPA(18:1W9/0:0)	ChEBI
LysoPA(18:1(9Z)/0:0)	ChEBI
LysoPA(18:1)	ChEBI
LysoPA(18:1W9/0:0)	ChEBI
Lysophosphatidic acid(18:1)	ChEBI
Lysophosphatidic acid(18:1/0:0)	ChEBI
Lysophosphatidic acid(18:1n9/0:0)	ChEBI
Lysophosphatidic acid(18:1W9/0:0)	ChEBI
Monooleylphosphatidic acid	ChEBI
PA(18:1/0:0)	ChEBI
1-(9Z-Octadecenoyl)-sn-glycero-3-phosphoric acid	Generator
1-O-Oleoyl-sn-glycerol 3-phosphoric acid	Generator
1-O-Oleyl-sn-glycerol 3-phosphoric acid	Generator
1-Oleoyl lysophosphatidate	Generator
1-Oleoyl-2-lyso-sn-glycerol 3-phosphatidate	Generator
1-Oleoyl-sn-glycero-3-phosphoric acid	Generator
1-Oleoylglycerol 3-phosphoric acid	Generator
1-Oleyl-2-lyso-sn-glycerol 3-phosphatidate	Generator
1-Oleyl-sn-glycerol 3-phosphoric acid	Generator
1-Oleylglycerol 3-phosphoric acid	Generator
1-Oleyllysophosphatidate	Generator
Lysophosphatidate(18:1)	Generator
Lysophosphatidate(18:1/0:0)	Generator
Lysophosphatidate(18:1n9/0:0)	Generator
Lysophosphatidate(18:1W9/0:0)	Generator
Monooleylphosphatidate	Generator
1-O-Oleyllysophosphatidic acid	MeSH
9-Octadecenoic acid (9Z)-, 2-hydroxy-3-(phosphonooxy)propyl ester	MeSH
1-Oleoyl-lyso-phosphatidic acid	MeSH
Monooleylphosphatidic acid, sodium salt, (R)-isomer	MeSH
1-Oleoyl-lysophosphatidic acid	MeSH
LPA (lysophosphatidic acid)	MeSH
Lysophosphatidic acid	MeSH
Monooleylphosphatidic acid, (R)-isomer	MeSH
MOPA	MeSH

Molecular Formula

C₂₁H₄₁O₇P

Average Mass

436.5198

Monoisotopic Mass

436.258990178

IUPAC Name

[(2R)-2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphonic acid

Traditional Name

1-oleoyl lysophosphatidic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@](O)([H])COP(O)(=O)O

InChI Identifier

InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9-/t20-/m1/s1

InChI Key

WRGQSWVCFNIUNZ-GDCKJWNLSA-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

1-acyl-sn-glycerol 3-phosphate (CHEBI:62837 )
Monoacylglycerophosphates (LMGP10050008 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0016 g/L	ALOGPS
logP	4.69	ALOGPS
logP	5.49	ChemAxon
logS	-5.4	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	21	ChemAxon
Refractivity	115.3 m³·mol⁻¹	ChemAxon
Polarizability	49.16 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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 (TMS_2_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05n0-1664900000-148c650ac3bceb4b152c	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ap0-3962100000-1a33e6ed4c6ff2881be4	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0avr-7790000000-f51fa6e6693ad7c3d713	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01s9-4190400000-e613f5b69c617ba039f4	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9050000000-939e9b478cb01e4cdf3b	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-5a4a918141c40ba8ca5d	2015-09-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0002893	Glycerol 3-phosphate	LPA(18:1(9Z)/0:0)	1-acylglycerol-3-phosphate O-acyltransferase 6		VMH	12573444 17170135 17389595

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	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5311263

PDB ID

Not Available

ChEBI ID

62837

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for LPA(18:1(9Z)/0:0) (MMDBc0032030)

MOL for #<Metabolite:0x00005634c2b95a58>

3D MOL for #<Metabolite:0x00005634c2b95a58>

3D SDF for #<Metabolite:0x00005634c2b95a58>

3D-SDF for #<Metabolite:0x00005634c2b95a58>

PDB for #<Metabolite:0x00005634c2b95a58>

3D PDB for #<Metabolite:0x00005634c2b95a58>

SMILES for #<Metabolite:0x00005634c2b95a58>

INCHI for #<Metabolite:0x00005634c2b95a58>

Structure for #<Metabolite:0x00005634c2b95a58>

3D Structure for #<Metabolite:0x00005634c2b95a58>