MiMeDB: Showing metabocard for 1-O-hexadecyl-sn-glycero-3-phosphocholine (MMDBc0054125)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 22:54:26 UTC

Update Date

2022-09-01 02:27:26 UTC

Metabolite ID

MMDBc0054125

Metabolite Identification

Common Name

1-O-hexadecyl-sn-glycero-3-phosphocholine

Description

lysophosphatidylcholine O-16:0/0:0, also known as GPC(O-16:0/0:0) or 1-hexadecyl-sn-glycero-3-phosphocholine, belongs to the class of organic compounds known as monoalkylglycerophosphocholines. Monoalkylglycerophosphocholines are compounds containing glycerophosphocholine moiety attached to an fatty acyl chain through an ether bond. Thus, lysophosphatidylcholine O-16:0/0:0 is considered to be a glycerophosphocholine lipid molecule. lysophosphatidylcholine O-16:0/0:0 is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI


  Mrv1572001311617132D          

 33 32  0  0  0  0            999 V2000
   -9.2881    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9861   -0.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1611    0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5736   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8591    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.1509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5736   -0.2615    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5723    0.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3032   -0.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282    0.4529    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434    0.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    0.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157   -0.2615    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -0.6740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  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  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
 18 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25  2  1  0  0  0  0
 25  3  1  0  0  0  0
 25  4  1  0  0  0  0
 25 19  1  0  0  0  0
 24 26  1  6  0  0  0
 29 20  1  0  0  0  0
 29 22  1  0  0  0  0
 30 21  1  0  0  0  0
 31 23  1  0  0  0  0
 32 27  2  0  0  0  0
 32 28  1  0  0  0  0
 32 30  1  0  0  0  0
 32 31  1  0  0  0  0
 24 33  1  6  0  0  0
M  CHG  2  25   1  28  -1
M  END


  Mrv1572001311617132D          

 33 32  0  0  0  0            999 V2000
   -9.2881    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9861   -0.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1611    0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5736   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8591    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.1509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5736   -0.2615    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5723    0.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3032   -0.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282    0.4529    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434    0.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    0.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157   -0.2615    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -0.6740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  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  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
 18 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25  2  1  0  0  0  0
 25  3  1  0  0  0  0
 25  4  1  0  0  0  0
 25 19  1  0  0  0  0
 24 26  1  6  0  0  0
 29 20  1  0  0  0  0
 29 22  1  0  0  0  0
 30 21  1  0  0  0  0
 31 23  1  0  0  0  0
 32 27  2  0  0  0  0
 32 28  1  0  0  0  0
 32 30  1  0  0  0  0
 32 31  1  0  0  0  0
 24 33  1  6  0  0  0
M  CHG  2  25   1  28  -1
M  END
> <DATABASE_ID>
MMDBc0054125

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H52NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-22-24(26)23-31-32(27,28)30-21-19-25(2,3)4/h24,26H,5-23H2,1-4H3/t24-/m1/s1

> <INCHI_KEY>
VLBPIWYTPAXCFJ-XMMPIXPASA-N

> <FORMULA>
C24H52NO6P

> <MOLECULAR_WEIGHT>
481.655

> <EXACT_MASS>
481.353225396

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
58.97175562800394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-(hexadecyloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
1.5735380728615884

> <ALOGPS_LOGS>
-6.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.680359309358309

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8553441415966123

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3931778346128443

> <JCHEM_POLAR_SURFACE_AREA>
88.05000000000001

> <JCHEM_REFRACTIVITY>
142.5191

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.55e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-(hexadecyloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-JAN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-JAN-16         0                                  
HETATM    1  C   UNK     0     -17.338   0.282   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.338   0.282   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.774  -1.822   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.234   0.845   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -16.004  -0.488   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -14.670   0.282   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.337  -0.488   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.003   0.282   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.669  -0.488   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.336   0.282   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.002  -0.488   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668   0.282   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335  -0.488   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001   0.282   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  -0.488   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334   0.282   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -0.488   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   0.282   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.670  -1.258   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -0.488   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337  -0.488   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  -0.488   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002  -0.488   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668   0.282   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      16.004  -0.488   0.000  0.00  0.00           N+1
HETATM   26  O   UNK     0       6.668   1.822   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       9.899  -1.822   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      11.439   0.845   0.000  0.00  0.00           O-1
HETATM   29  O   UNK     0       4.001   0.282   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      12.003  -1.258   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       9.336   0.282   0.000  0.00  0.00           O+0
HETATM   32  P   UNK     0      10.669  -0.488   0.000  0.00  0.00           P+0
HETATM   33  H   UNK     0       6.668  -1.258   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2   25                                                            
CONECT    3   25                                                            
CONECT    4   25                                                            
CONECT    5    1    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
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   18                                                       
CONECT   18   17   20                                                       
CONECT   19   21   25                                                       
CONECT   20   18   29                                                       
CONECT   21   19   30                                                       
CONECT   22   24   29                                                       
CONECT   23   24   31                                                       
CONECT   24   22   23   26   33                                             
CONECT   25    2    3    4   19                                             
CONECT   26   24                                                            
CONECT   27   32                                                            
CONECT   28   32                                                            
CONECT   29   20   22                                                       
CONECT   30   21   32                                                       
CONECT   31   23   32                                                       
CONECT   32   27   28   30   31                                             
CONECT   33   24                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   64    0
END

Synonyms

Value	Source
1-Hexadecyl-sn-glycero-3-phosphocholine	ChEBI
1-O-Hexadecyl-2-lyso-sn-glycero-3-phosphocholine	ChEBI
1-O-Hexadecyl-sn-glycero-3-phosphatidylcholine	ChEBI
1-O-Hexadecyl-sn-glycero-3-phosphocholine	ChEBI
1-O-Hexadecyl-sn-glyceryl-3-phosphorylcholine	ChEBI
1-Palmityl-GPC	ChEBI
GPC(O-16:0/0:0)	ChEBI
LPC O-16:0/0:0	ChEBI
Lysophosphatidylcholine(O-16:0/0:0)	ChEBI
PC O-16:0/0:0	ChEBI
PC(O-16:0/0:0)	ChEBI
1-O-Hexadecyl-2-lyso-glycero-3-phosphorylcholine	MeSH
lyso-GEPC	MeSH

Molecular Formula

C₂₄H₅₂NO₆P

Average Mass

481.655

Monoisotopic Mass

481.353225396

IUPAC Name

(2-{[(2R)-3-(hexadecyloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium

Traditional Name

(2-{[(2R)-3-(hexadecyloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C24H52NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-22-24(26)23-31-32(27,28)30-21-19-25(2,3)4/h24,26H,5-23H2,1-4H3/t24-/m1/s1

InChI Key

VLBPIWYTPAXCFJ-XMMPIXPASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monoalkylglycerophosphocholines. Monoalkylglycerophosphocholines are compounds containing glycerophosphocholine moiety attached to an fatty acyl chain through an ether bond.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphocholines

Direct Parent

Monoalkylglycerophosphocholines

Alternative Parents

Substituents

Monoalkylglycerophosphocholine
Phosphocholine
Glycerol ether
Dialkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Quaternary ammonium salt
Tetraalkylammonium salt
Secondary alcohol
Ether
Dialkyl ether
Hydrocarbon derivative
Alcohol
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Amine
Organic salt
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

lysophosphatidylcholine O-16:0 (CHEBI:64496 )
Monoalkylglycerophosphocholines (LMGP01060010 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00046 g/L	ALOGPS
logP	2.36	ALOGPS
logP	1.57	ChemAxon
logS	-6.1	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	88.05 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	142.52 m³·mol⁻¹	ChemAxon
Polarizability	58.97 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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	splash10-0019-9151400000-842fb747b8d4191ed218	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-005i-6491100000-2a758841fd9b1a16554b	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-003i-9240000000-004b0d690b753f3e6779	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0022900000-f5ab01d20344323d020d	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00bd-2198300000-2efdef904a224eb0ab27	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004l-8291000000-b027520e261dd7d2aa5c	2019-02-23	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

Not Available

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	Actinobacteria	3	Human ; Human feces; Human nasopharyngeal swab

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

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

162126

PDB ID

Not Available

ChEBI ID

64496

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

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-O-hexadecyl-sn-glycero-3-phosphocholine (MMDBc0054125)

MOL for #<Metabolite:0x00007fdb3eff6128>

3D MOL for #<Metabolite:0x00007fdb3eff6128>

3D SDF for #<Metabolite:0x00007fdb3eff6128>

3D-SDF for #<Metabolite:0x00007fdb3eff6128>

PDB for #<Metabolite:0x00007fdb3eff6128>

3D PDB for #<Metabolite:0x00007fdb3eff6128>

SMILES for #<Metabolite:0x00007fdb3eff6128>

INCHI for #<Metabolite:0x00007fdb3eff6128>

Structure for #<Metabolite:0x00007fdb3eff6128>

3D Structure for #<Metabolite:0x00007fdb3eff6128>