MiMeDB: Showing metabocard for 2-Acyl-sn-glycero-3-phosphoglycerol (N-C18:1) (MMDBc0031568)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:39:33 UTC

Update Date

2022-08-31 18:21:51 UTC

Metabolite ID

MMDBc0031568

Metabolite Identification

Common Name

2-Acyl-sn-glycero-3-phosphoglycerol (N-C18:1)

Description

2-acyl-sn-glycero-3-phosphoglycerol (n-c18:1) belongs to the class of Lysophosphatidylglycerols. These are glycerophosphoglycerols (molecules containing a glycerol moiety attached to the phosphate group linked to a glycerol) in which only one fatty acid is bonded to the 1-glycerol moiety (through an ester linkage).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 08141218052D          

 36 35  0  0  0  0            999 V2000
    0.5413   -4.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112   -4.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9528   -4.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228   -4.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3644   -4.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1343   -4.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7759   -3.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5459   -4.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9574   -3.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5991   -3.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3690   -3.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0106   -3.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7805   -3.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4222   -2.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1921   -3.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8337   -2.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8915   -1.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1435   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4799   -1.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6568   -2.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1215   -1.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0152   -2.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6036   -2.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5331   -1.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5019   -4.0910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9932   -0.4607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7320   -3.7946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5870   -2.6581    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.5497   -1.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7100   -1.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4267   -2.5351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2453   -2.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0684   -2.0165    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.6476   -2.9797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6742   -4.9059    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  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  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
 22 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
 27 22  1  0  0  0  0
 28 24  2  0  0  0  0
 31 20  1  0  0  0  0
 32 21  1  0  0  0  0
 33 23  1  0  0  0  0
 33 24  1  0  0  0  0
 34 29  1  0  0  0  0
 34 30  2  0  0  0  0
 34 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35  7  1  0  0  0  0
 36  8  1  0  0  0  0
M  CHG  1  29  -1
M  END


  Mrv0541 08141218052D          

 36 35  0  0  0  0            999 V2000
    0.5413   -4.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112   -4.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9528   -4.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228   -4.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3644   -4.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1343   -4.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7759   -3.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5459   -4.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9574   -3.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5991   -3.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3690   -3.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0106   -3.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7805   -3.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4222   -2.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1921   -3.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8337   -2.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8915   -1.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1435   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4799   -1.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6568   -2.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1215   -1.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0152   -2.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6036   -2.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5331   -1.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5019   -4.0910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9932   -0.4607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7320   -3.7946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5870   -2.6581    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.5497   -1.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7100   -1.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4267   -2.5351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2453   -2.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0684   -2.0165    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.6476   -2.9797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6742   -4.9059    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  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  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
 22 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
 27 22  1  0  0  0  0
 28 24  2  0  0  0  0
 31 20  1  0  0  0  0
 32 21  1  0  0  0  0
 33 23  1  0  0  0  0
 33 24  1  0  0  0  0
 34 29  1  0  0  0  0
 34 30  2  0  0  0  0
 34 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35  7  1  0  0  0  0
 36  8  1  0  0  0  0
M  CHG  1  29  -1
M  END
> <DATABASE_ID>
MMDBc0031568

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CCCCCC)=C(\[H])CCCCCCCCCC(=O)OC(CO)COP([O-])(=O)OCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C24H47O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)33-23(19-26)21-32-34(29,30)31-20-22(27)18-25/h7-8,22-23,25-27H,2-6,9-21H2,1H3,(H,29,30)/p-1/b8-7+

> <INCHI_KEY>
MQIOPFNXRQHRLN-BQYQJAHWSA-M

> <FORMULA>
C24H46O9P

> <MOLECULAR_WEIGHT>
509.5904

> <EXACT_MASS>
509.287944582

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
57.22399882556688

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-hydroxypropan-2-yl (11E)-octadec-11-enoate

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
4.543213290333334

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.593837531498309

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907783310204973

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
145.57999999999998

> <JCHEM_REFRACTIVITY>
130.91439999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-hydroxypropan-2-yl (11E)-octadec-11-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-AUG-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM   30  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   34  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   35  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.000   0.000   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   35                                                  
CONECT    8    7    9   36                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   24                                                       
CONECT   18   22   25                                                       
CONECT   19   23   26                                                       
CONECT   20   22   31                                                       
CONECT   21   23   32                                                       
CONECT   22   18   20   27                                                  
CONECT   23   19   21   33                                                  
CONECT   24   17   28   33                                                  
CONECT   25   18                                                            
CONECT   26   19                                                            
CONECT   27   22                                                            
CONECT   28   24                                                            
CONECT   29   34                                                            
CONECT   30   34                                                            
CONECT   31   20   34                                                       
CONECT   32   21   34                                                       
CONECT   33   23   24                                                       
CONECT   34   29   30   31   32                                             
CONECT   35    7                                                            
CONECT   36    8                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   70    0
END

Synonyms

Value	Source
1-[(2,3-Dihydroxypropyl phosphonato)oxy]-3-hydroxypropan-2-yl (11E)-octadec-11-enoic acid	Generator

Molecular Formula

C₂₄H₄₆O₉P

Average Mass

509.5904

Monoisotopic Mass

509.287944582

IUPAC Name

1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-hydroxypropan-2-yl (11E)-octadec-11-enoate

Traditional Name

1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-hydroxypropan-2-yl (11E)-octadec-11-enoate

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCC)=C(\[H])CCCCCCCCCC(=O)OC(CO)COP([O-])(=O)OCC(O)CO

InChI Identifier

InChI=1S/C24H47O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)33-23(19-26)21-32-34(29,30)31-20-22(27)18-25/h7-8,22-23,25-27H,2-6,9-21H2,1H3,(H,29,30)/p-1/b8-7+

InChI Key

MQIOPFNXRQHRLN-BQYQJAHWSA-M

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lysophosphatidylglycerols. These are glycerophosphoglycerols (molecules containing a glycerol moiety attached to the phosphate group linked to a glycerol) in which only one fatty acid is bonded to the 1-glycerol moiety (through an ester linkage).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoglycerols

Direct Parent

Lysophosphatidylglycerols

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0029 g/L	ALOGPS
logP	4.33	ALOGPS
logP	4.54	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	1.89	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	145.58 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	130.91 m³·mol⁻¹	ChemAxon
Polarizability	57.22 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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	splash10-03di-7220190000-58003f48de79b6511eaa	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-056r-9340600000-a1588fe65f0366ae9b16	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-9010000000-1a3a35f73b7afbae2aa6	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-1120190000-f4a64bea749e8eb09ea5	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05fr-2940230000-cc7bce3384d451d1a5a1	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9410000000-b394307d9fe8a9e98eda	2015-09-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	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
MMDBr0007118	2-Acyl-sn-glycero-3-phosphoglycerol (N-C18:1)	Glycerophosphoglycerol	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

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 ]

Showing metabocard for 2-Acyl-sn-glycero-3-phosphoglycerol (N-C18:1) (MMDBc0031568)

MOL for #<Metabolite:0x00007fece8b91158>

3D MOL for #<Metabolite:0x00007fece8b91158>

3D SDF for #<Metabolite:0x00007fece8b91158>

3D-SDF for #<Metabolite:0x00007fece8b91158>

PDB for #<Metabolite:0x00007fece8b91158>

3D PDB for #<Metabolite:0x00007fece8b91158>

SMILES for #<Metabolite:0x00007fece8b91158>

INCHI for #<Metabolite:0x00007fece8b91158>

Structure for #<Metabolite:0x00007fece8b91158>

3D Structure for #<Metabolite:0x00007fece8b91158>