MiMeDB: Showing metabocard for 1-Nonadecanoyl-sn-glycero-3-phosphocholine (MMDBc0000801)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 22:03:19 UTC

Update Date

2022-08-31 06:16:23 UTC

Metabolite ID

MMDBc0000801

Metabolite Identification

Common Name

1-Nonadecanoyl-sn-glycero-3-phosphocholine

Description

1-nonadecanoyl-sn-glycero-3-phosphocholine, also known as 1-nonadecanoyl-GPC or GPC(19:0), belongs to the class of organic compounds known as 1-acyl-sn-glycero-3-phosphocholines. These are glycerophosphocholines in which the glycerol is esterified with a fatty acid at O-1 position, and linked at position 3 to a phosphocholine. Thus, 1-nonadecanoyl-sn-glycero-3-phosphocholine is considered to be a glycerophosphocholine. Based on a literature review very few articles have been published on 1-nonadecanoyl-sn-glycero-3-phosphocholine.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652312102023032D          

 37 36  0  0  1  0            999 V2000
   12.3750    7.1447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2316    7.5572    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.8191    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6441    8.2717    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.5171    7.9697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8026    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3737    7.5572    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.6592    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7862    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9612    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    6.7322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  1 14  1  6  0  0  0
  1 15  1  1  0  0  0
  1 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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 18 37  2  0  0  0  0
M  CHG  2   6  -1  10   1
M  END


  Mrv1652312102023032D          

 37 36  0  0  1  0            999 V2000
   12.3750    7.1447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2316    7.5572    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.8191    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6441    8.2717    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.5171    7.9697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8026    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3737    7.5572    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.6592    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7862    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9612    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    6.7322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  1 14  1  6  0  0  0
  1 15  1  1  0  0  0
  1 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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 18 37  2  0  0  0  0
M  CHG  2   6  -1  10   1
M  END
> <DATABASE_ID>
MMDBc0000801

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)33-24-26(29)25-35-36(31,32)34-23-22-28(2,3)4/h26,29H,5-25H2,1-4H3/t26-/m1/s1

> <INCHI_KEY>
WYIMORDZGCUBAA-AREMUKBSSA-N

> <FORMULA>
C27H56NO7P

> <MOLECULAR_WEIGHT>
537.719

> <EXACT_MASS>
537.379440145

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
65.11962121036882

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-hydroxy-3-(nonadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
2.5264484718615883

> <ALOGPS_LOGS>
-6.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.655609236411614

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8553406136270887

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4040033707844772

> <JCHEM_POLAR_SURFACE_AREA>
105.12

> <JCHEM_REFRACTIVITY>
156.07670000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.75e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-hydroxy-3-(nonadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-DEC-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-DEC-20         0                                  
HETATM    1  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.766  14.107   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      20.433  13.337   0.000  0.00  0.00           O+0
HETATM    4  P   UNK     0      19.099  14.107   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      18.329  12.773   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      19.869  15.440   0.000  0.00  0.00           O-1
HETATM    7  O   UNK     0      17.765  14.877   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      16.432  14.107   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.098  14.877   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      13.764  14.107   0.000  0.00  0.00           N+1
HETATM   11  C   UNK     0      12.431  13.337   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.534  12.773   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.994  15.440   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0      21.766  12.567   0.000  0.00  0.00           H+0
HETATM   15  O   UNK     0      23.100  11.797   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      24.434  14.107   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      25.767  13.337   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      27.101  14.107   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.435  13.337   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.768  14.107   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      31.102  13.337   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      32.436  14.107   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      33.769  13.337   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      35.103  14.107   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      36.437  13.337   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      37.770  14.107   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      39.104  13.337   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      40.438  14.107   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      41.772  13.337   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      43.105  14.107   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      44.439  13.337   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      45.773  14.107   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      47.106  13.337   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      48.440  14.107   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      49.774  13.337   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      51.107  14.107   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      27.101  15.647   0.000  0.00  0.00           O+0
CONECT    1    2   14   15   16                                             
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
CONECT   14    1                                                            
CONECT   15    1                                                            
CONECT   16    1   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   37                                                  
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                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   18                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   72    0
END

Synonyms

Value	Source
1-Nonadecanoyl-GPC	ChEBI
1-Nonadecanoyl-GPC (19:0)	ChEBI
GPC(19:0)	ChEBI
GPC(19:0/0:0)	ChEBI
LPC(19:0/0:0)	ChEBI
Lysophosphatidylcholine (19:0/0:0)	ChEBI
PC(19:0)	ChEBI
PC(19:0/0:0)	ChEBI

Molecular Formula

C₂₇H₅₆NO₇P

Average Mass

537.719

Monoisotopic Mass

537.379440145

IUPAC Name

(2-{[(2R)-2-hydroxy-3-(nonadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

Traditional Name

(2-{[(2R)-2-hydroxy-3-(nonadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C

InChI Identifier

InChI=1S/C27H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)33-24-26(29)25-35-36(31,32)34-23-22-28(2,3)4/h26,29H,5-25H2,1-4H3/t26-/m1/s1

InChI Key

WYIMORDZGCUBAA-AREMUKBSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-acyl-sn-glycero-3-phosphocholines. These are glycerophosphocholines in which the glycerol is esterified with a fatty acid at O-1 position, and linked at position 3 to a phosphocholine.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphocholines

Direct Parent

1-acyl-sn-glycero-3-phosphocholines

Alternative Parents

Substituents

1-acyl-sn-glycero-3-phosphocholine
Phosphocholine
Choline
Fatty acid ester
Dialkyl phosphate
Organic phosphoric acid derivative
Fatty acyl
Phosphoric acid ester
Alkyl phosphate
Tetraalkylammonium salt
Quaternary ammonium salt
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic salt
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Amine
Alcohol
Organic cation
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Monoacylglycerophosphocholines (LMGP01050041 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00018 g/L	ALOGPS
logP	2.85	ALOGPS
logP	2.53	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	105.12 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	156.08 m³·mol⁻¹	ChemAxon
Polarizability	65.12 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	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-23	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

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	Firmicutes	2	Human ; Human supragingival plaque; Human saliva; Human feces; Human vaginal fluid; Human mucosa	Indirect association between microbiota composition and metabolites measured in host biospecimen

Exposure Sources

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

24693548

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24779472

PDB ID

Not Available

ChEBI ID

131989

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 1-Nonadecanoyl-sn-glycero-3-phosphocholine (MMDBc0000801)

MOL for #<Metabolite:0x00007fdb135c5440>

3D MOL for #<Metabolite:0x00007fdb135c5440>

3D SDF for #<Metabolite:0x00007fdb135c5440>

3D-SDF for #<Metabolite:0x00007fdb135c5440>

PDB for #<Metabolite:0x00007fdb135c5440>

3D PDB for #<Metabolite:0x00007fdb135c5440>

SMILES for #<Metabolite:0x00007fdb135c5440>

INCHI for #<Metabolite:0x00007fdb135c5440>

Structure for #<Metabolite:0x00007fdb135c5440>

3D Structure for #<Metabolite:0x00007fdb135c5440>