MiMeDB: Showing metabocard for 1-oleyl-2-lyso-phosphatidate (MMDBc0047864)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:46:34 UTC

Update Date

2022-09-01 02:00:24 UTC

Metabolite ID

MMDBc0047864

Metabolite Identification

Common Name

1-oleyl-2-lyso-phosphatidate

Description

1-oleyl-2-lyso-phosphatidate, also known as 1-oleoylglycero-3-phosphate(2-), 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. 1-oleyl-2-lyso-phosphatidate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1572008171516152D          

 32 31  0  0  1  0            999 V2000
    7.0934    9.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    8.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    7.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    6.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6644    6.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6644    5.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    5.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    4.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    4.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6644    3.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8078    2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5223    3.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8091    3.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9512    3.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9512    4.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9525    3.6828    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.6506    2.5559    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.8256    3.9848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6657    2.8578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5236    2.8578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    3.2703    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5210    4.5078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5210    2.8578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    3.6828    0.0000 H   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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  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
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 17  1  0  0  0  0
 20 22  1  1  0  0  0
 23 21  2  0  0  0  0
 27 18  1  0  0  0  0
 27 21  1  0  0  0  0
 28 19  1  0  0  0  0
 29 24  1  0  0  0  0
 29 25  1  0  0  0  0
 29 26  2  0  0  0  0
 29 28  1  0  0  0  0
 30  9  1  0  0  0  0
 31 10  1  0  0  0  0
 20 32  1  1  0  0  0
M  CHG  2  24  -1  25  -1
M  END


  Mrv1572008171516152D          

 32 31  0  0  1  0            999 V2000
    7.0934    9.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    8.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    7.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    6.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6644    6.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6644    5.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    5.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    4.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    4.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6644    3.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8078    2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5223    3.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8091    3.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9512    3.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9512    4.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9525    3.6828    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.6506    2.5559    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.8256    3.9848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6657    2.8578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5236    2.8578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    3.2703    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5210    4.5078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5210    2.8578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    3.6828    0.0000 H   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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  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
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 17  1  0  0  0  0
 20 22  1  1  0  0  0
 23 21  2  0  0  0  0
 27 18  1  0  0  0  0
 27 21  1  0  0  0  0
 28 19  1  0  0  0  0
 29 24  1  0  0  0  0
 29 25  1  0  0  0  0
 29 26  2  0  0  0  0
 29 28  1  0  0  0  0
 30  9  1  0  0  0  0
 31 10  1  0  0  0  0
 20 32  1  1  0  0  0
M  CHG  2  24  -1  25  -1
M  END
> <DATABASE_ID>
MMDBc0047864

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)OC[C@@]([H])(O)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)/p-2/b10-9-/t20-/m1/s1

> <INCHI_KEY>
WRGQSWVCFNIUNZ-GDCKJWNLSA-L

> <FORMULA>
C21H39O7P

> <MOLECULAR_WEIGHT>
434.511

> <EXACT_MASS>
434.244437754

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
48.638017177809886

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-hydroxy-3-(phosphonatooxy)propyl (9Z)-octadec-9-enoate

> <ALOGPS_LOGP>
5.57

> <JCHEM_LOGP>
5.485689521666666

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.531115837556444

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.505317785248875

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4039997949880556

> <JCHEM_POLAR_SURFACE_AREA>
118.95000000000002

> <JCHEM_REFRACTIVITY>
113.05559999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-3-(phosphonatooxy)propyl (9Z)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-AUG-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-AUG-15         0                                  
HETATM    1  C   UNK     0      13.241  16.885   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.241  15.345   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.907  14.575   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.907  13.035   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.574  12.265   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.574  10.725   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.240   9.955   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.240   8.415   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.906   7.645   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      23.910   6.105   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.577   5.335   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      22.577   3.795   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      18.576   7.645   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      27.911   6.875   0.000  0.00  0.00           O-1
HETATM   25  O   UNK     0      27.348   4.771   0.000  0.00  0.00           O-1
HETATM   26  O   UNK     0      25.808   7.438   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      19.909   5.335   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      25.244   5.335   0.000  0.00  0.00           O+0
HETATM   29  P   UNK     0      26.578   6.105   0.000  0.00  0.00           P+0
HETATM   30  H   UNK     0       6.573   8.415   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       6.573   5.335   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      22.577   6.875   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   30                                                  
CONECT   10    9   11   31                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   21                                                       
CONECT   18   20   27                                                       
CONECT   19   20   28                                                       
CONECT   20   18   19   22   32                                             
CONECT   21   17   23   27                                                  
CONECT   22   20                                                            
CONECT   23   21                                                            
CONECT   24   29                                                            
CONECT   25   29                                                            
CONECT   26   29                                                            
CONECT   27   18   21                                                       
CONECT   28   19   29                                                       
CONECT   29   24   25   26   28                                             
CONECT   30    9                                                            
CONECT   31   10                                                            
CONECT   32   20                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   62    0
END

Synonyms

Value	Source
1-(9Z)-Octadecenoyl-sn-glycero-3-phosphate(2-)	ChEBI
1-(9Z-Octadecenoyl)-sn-glycero-3-phosphate	ChEBI
1-(Z)-Octadec-9-enoyl-sn-glycero-3-phosphate(2-)	ChEBI
1-Oleoylglycero-3-phosphate(2-)	ChEBI
1-(9Z)-Octadecenoyl-sn-glycero-3-phosphoric acid(2-)	Generator
1-(9Z-Octadecenoyl)-sn-glycero-3-phosphoric acid	Generator
1-(Z)-Octadec-9-enoyl-sn-glycero-3-phosphoric acid(2-)	Generator
1-Oleoylglycero-3-phosphoric acid(2-)	Generator
1-Oleyl-2-lyso-phosphatidic acid	Generator
1-(9Z)-Octadecenoyl-sn-glycero-3-phosphate	ChEBI
1-(9Z)-Octadecenoyl-sn-glycero-3-phosphoric acid	Generator
1-Oleoyl-sn-glycero-3-phosphoric acid(2-)	Generator
1-O-Oleyllysophosphatidic acid	MeSH
Monooleylphosphatidate	MeSH
1-Oleoyl-lysophosphatidic acid	MeSH
Lysophosphatidic acid	MeSH
LPA (lysophosphatidic acid)	MeSH
Monooleylphosphatidic acid, sodium salt, (R)-isomer	MeSH
MOPA	MeSH
Monooleylphosphatidic acid	MeSH
Monooleylphosphatidic acid, (R)-isomer	MeSH

Molecular Formula

C₂₁H₃₉O₇P

Average Mass

434.511

Monoisotopic Mass

434.244437754

IUPAC Name

(2R)-2-hydroxy-3-(phosphonatooxy)propyl (9Z)-octadec-9-enoate

Traditional Name

(2R)-2-hydroxy-3-(phosphonatooxy)propyl (9Z)-octadec-9-enoate

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)OC[C@@]([H])(O)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)/p-2/b10-9-/t20-/m1/s1

InChI Key

WRGQSWVCFNIUNZ-GDCKJWNLSA-L

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

1-acyl-sn-glycerol 3-phosphate(2-) (CHEBI:74544 )
oleoyl-sn-glycero-3-phosphate(2-) (CHEBI:74544 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0023 g/L	ALOGPS
logP	5.57	ALOGPS
logP	5.49	ChemAxon
logS	-5.3	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	1	ChemAxon
Polar Surface Area	118.95 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	113.06 m³·mol⁻¹	ChemAxon
Polarizability	48.64 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000900000-c428316ccc905ddfa534	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004r-2112900000-3b30b401ac8046913a84	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9020000000-0c09fd25f80af03ea596	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0000900000-582fbddab333ba7d25f0	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-2240900000-d3f64e8fd5bdd18c8939	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9130000000-3c14c66d0b66b6ed4b8e	2016-09-14	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
MMDBr0004397	Dihydroxyacetone phosphate acyl ester	1-oleyl-2-lyso-phosphatidate	aldo-keto reductase family 1, member A1 (aldehyde reductase)		VMH	7669785

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
Eukaryota/Fungi	Ascomycota	2	Human feces; Human saliva	Unknown
Bacteria	Actinobacteria	3	Human ; Human feces; Human nasopharyngeal swab

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

46173225

PDB ID

Not Available

ChEBI ID

74544

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Barski OA, Gabbay KH, Grimshaw CE, Bohren KM: Mechanism of human aldehyde reductase: characterization of the active site pocket. Biochemistry. 1995 Sep 5;34(35):11264-75. doi: 10.1021/bi00035a036. [PubMed:7669785 ]
Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]
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 ]
Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for 1-oleyl-2-lyso-phosphatidate (MMDBc0047864)

MOL for #<Metabolite:0x00005634befb3d00>

3D MOL for #<Metabolite:0x00005634befb3d00>

3D SDF for #<Metabolite:0x00005634befb3d00>

3D-SDF for #<Metabolite:0x00005634befb3d00>

PDB for #<Metabolite:0x00005634befb3d00>

3D PDB for #<Metabolite:0x00005634befb3d00>

SMILES for #<Metabolite:0x00005634befb3d00>

INCHI for #<Metabolite:0x00005634befb3d00>

Structure for #<Metabolite:0x00005634befb3d00>

3D Structure for #<Metabolite:0x00005634befb3d00>