MiMeDB: Showing metabocard for 2-Acyl-sn-glycero-3-phosphoglycerol (N-C14:1) (MMDBc0031564)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:39:22 UTC

Update Date

2022-08-31 18:21:49 UTC

MiMeDB ID

MMDBc0031564

Metabolite Identification

Common Name

2-Acyl-sn-glycero-3-phosphoglycerol (N-C14:1)

Description

2-Acyl-sn-glycero-3-phosphoglycerol (n-C14:1) 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          

 32 31  0  0  0  0            999 V2000
   -1.8359   -3.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0433   -3.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4488   -3.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -3.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9383   -2.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -3.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3254   -2.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1180   -2.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5051   -2.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0996   -1.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8922   -2.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4867   -1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4223    0.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8646   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0352   -0.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2609   -0.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6296    0.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6665   -1.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2794   -1.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0167    0.8312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2701   -2.7154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4315    1.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4775   -2.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2201   -1.0218    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.0760    0.1672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2425    0.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0536   -0.9993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8738   -1.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6481   -0.4273    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1272   -1.6858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162   -3.5163    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
 18 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 18  1  0  0  0  0
 24 20  2  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31  7  1  0  0  0  0
 32  8  1  0  0  0  0
M  CHG  1  25  -1
M  END


  Mrv0541 08141218052D          

 32 31  0  0  0  0            999 V2000
   -1.8359   -3.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0433   -3.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4488   -3.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -3.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9383   -2.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -3.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3254   -2.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1180   -2.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5051   -2.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0996   -1.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8922   -2.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4867   -1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4223    0.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8646   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0352   -0.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2609   -0.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6296    0.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6665   -1.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2794   -1.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0167    0.8312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2701   -2.7154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4315    1.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4775   -2.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2201   -1.0218    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.0760    0.1672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2425    0.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0536   -0.9993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8738   -1.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6481   -0.4273    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1272   -1.6858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162   -3.5163    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
 18 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 18  1  0  0  0  0
 24 20  2  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31  7  1  0  0  0  0
 32  8  1  0  0  0  0
M  CHG  1  25  -1
M  END
> <DATABASE_ID>
MMDBc0031564

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H39O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(24)29-19(15-22)17-28-30(25,26)27-16-18(23)14-21/h7-8,18-19,21-23H,2-6,9-17H2,1H3,(H,25,26)/p-1/b8-7+

> <INCHI_KEY>
BHICCPXVDIQMCF-BQYQJAHWSA-M

> <FORMULA>
C20H38O9P

> <MOLECULAR_WEIGHT>
453.4841

> <EXACT_MASS>
453.225344326

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
48.71285456749565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-hydroxypropan-2-yl (7E)-tetradec-7-enoate

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
2.764938630333334

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.593837531498306

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907783310204973

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
145.57999999999998

> <JCHEM_REFRACTIVITY>
112.51039999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-hydroxypropan-2-yl (7E)-tetradec-7-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  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
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+0
HETATM   30  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   31  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   32  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   31                                                  
CONECT    8    7    9   32                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   20                                                       
CONECT   14   18   21                                                       
CONECT   15   19   22                                                       
CONECT   16   18   27                                                       
CONECT   17   19   28                                                       
CONECT   18   14   16   23                                                  
CONECT   19   15   17   29                                                  
CONECT   20   13   24   29                                                  
CONECT   21   14                                                            
CONECT   22   15                                                            
CONECT   23   18                                                            
CONECT   24   20                                                            
CONECT   25   30                                                            
CONECT   26   30                                                            
CONECT   27   16   30                                                       
CONECT   28   17   30                                                       
CONECT   29   19   20                                                       
CONECT   30   25   26   27   28                                             
CONECT   31    7                                                            
CONECT   32    8                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   62    0
END

Synonyms

Value	Source
1-[(2,3-Dihydroxypropyl phosphonato)oxy]-3-hydroxypropan-2-yl (7E)-tetradec-7-enoic acid	Generator

Chemical Formula

C₂₀H₃₈O₉P

Average Molecular Weight

453.4841

Monoisotopic Molecular Weight

453.225344326

IUPAC Name

1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-hydroxypropan-2-yl (7E)-tetradec-7-enoate

Traditional Name

1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-hydroxypropan-2-yl (7E)-tetradec-7-enoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C20H39O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(24)29-19(15-22)17-28-30(25,26)27-16-18(23)14-21/h7-8,18-19,21-23H,2-6,9-17H2,1H3,(H,25,26)/p-1/b8-7+

InChI Key

BHICCPXVDIQMCF-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	0.085 g/L	ALOGPS
logP	2.67	ALOGPS
logP	2.76	ChemAxon
logS	-3.7	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	21	ChemAxon
Refractivity	112.51 m³·mol⁻¹	ChemAxon
Polarizability	48.71 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-6210900000-65d6592a3a9333149439	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9330600000-eae6103f6221ee8cc882	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-9000000000-68211949630a46e54f6c	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-1120900000-9fd084ed8aeb1cbf8b49	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0uk9-2930500000-d64f6b4725ef799f4211	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fur-9510000000-6faeb46d89a966bd9913	2015-09-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		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

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Phylum	Total species	Hosts and Body Sites	Microbial Links
Proteobacteria	129	Human Feces; Human	Unknown; Metabolic reconstruction
Firmicutes	265	Human Feces; Human	Metabolic reconstruction
Actinobacteria	109	Human Feces; Human	Metabolic reconstruction
Bacteroidetes	20	Human Feces; Human	Metabolic reconstruction
Spirochaetes	1	Human Feces	Metabolic reconstruction
Thaumarchaeota	1	Human Feces	Metabolic reconstruction
Fusobacteria	4	Human Feces; Human	Metabolic reconstruction
Planctomycetes	1	Human Feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

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		details

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-C14:1) (MMDBc0031564)

MOL for #<Metabolite:0x0000564abfa53088>

3D MOL for #<Metabolite:0x0000564abfa53088>

3D SDF for #<Metabolite:0x0000564abfa53088>

3D-SDF for #<Metabolite:0x0000564abfa53088>

PDB for #<Metabolite:0x0000564abfa53088>

3D PDB for #<Metabolite:0x0000564abfa53088>

SMILES for #<Metabolite:0x0000564abfa53088>

INCHI for #<Metabolite:0x0000564abfa53088>

Structure for #<Metabolite:0x0000564abfa53088>

3D Structure for #<Metabolite:0x0000564abfa53088>