MiMeDB: Showing metabocard for PC(12:0/16:0) (MMDBc0033268)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:41:43 UTC

Update Date

2022-08-31 22:34:36 UTC

MiMeDB ID

MMDBc0033268

Metabolite Identification

Common Name

PC(12:0/16:0)

Description

PC(12:0/16:0) is a phosphatidylchloline (PC). It is a glycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, phosphatidylcholines can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 positions. PC(12:0/16:0), in particular, consists of one dodecanoyl chain to the C-1 atom, and one hexadecanoyl to the C-2 atom. In E. coli, PCs can be found in the integral component of the cell outer membrane. They are hydrolyzed by Phospholipases to a 2-acylglycerophosphocholine and a carboxylate.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241223002D          

 46 45  0  0  1  0            999 V2000
   25.8987   10.0026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.1842   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697   10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552   11.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0408   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3263   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6118   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8974   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1829   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4684   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7539   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0395   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8961   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987    9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131    8.7651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131    7.9401    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.4381    7.9401    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   25.7881    7.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131    7.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987    6.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987    5.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842    5.4651    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   24.7717    6.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5967    4.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697    5.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131   10.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276    9.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8999   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6144   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3289   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0434   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7578   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4723   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1868   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9012   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6157   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3302   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0447   10.4151    0.0000 C   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
  6  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1 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
 19 21  2  0  0  0  0
 19 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
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
  1 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 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
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  CHG  2  20  -1  25   1
M  END


  Mrv0541 02241223002D          

 46 45  0  0  1  0            999 V2000
   25.8987   10.0026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.1842   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697   10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552   11.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0408   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3263   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6118   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8974   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1829   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4684   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7539   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0395   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8961   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987    9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131    8.7651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131    7.9401    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.4381    7.9401    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   25.7881    7.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131    7.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987    6.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987    5.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842    5.4651    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   24.7717    6.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5967    4.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697    5.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131   10.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276    9.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8999   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6144   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3289   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0434   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7578   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4723   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1868   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9012   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6157   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3302   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0447   10.4151    0.0000 C   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
  6  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1 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
 19 21  2  0  0  0  0
 19 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
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
  1 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 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
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  CHG  2  20  -1  25   1
M  END
> <DATABASE_ID>
MMDBc0033268

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C36H72NO8P/c1-6-8-10-12-14-16-17-18-19-21-23-25-27-29-36(39)45-34(33-44-46(40,41)43-31-30-37(3,4)5)32-42-35(38)28-26-24-22-20-15-13-11-9-7-2/h34H,6-33H2,1-5H3/t34-/m1/s1

> <INCHI_KEY>
QQCURFHAGLMXKE-UUWRZZSWSA-N

> <FORMULA>
C36H72NO8P

> <MOLECULAR_WEIGHT>
677.9325

> <EXACT_MASS>
677.499554797

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
83.26278259251008

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-(dodecanoyloxy)-2-(hexadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
4.57

> <JCHEM_LOGP>
6.3355217191949205

> <ALOGPS_LOGS>
-7.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169687

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
197.46109999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.02e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-(dodecanoyloxy)-2-(hexadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      48.344  18.672   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      47.011  19.442   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      45.677  18.672   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      44.343  19.442   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      44.343  20.982   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      43.009  18.672   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      41.676  19.442   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      40.342  18.672   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      39.008  19.442   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      37.675  18.672   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      36.341  19.442   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      35.007  18.672   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.674  19.442   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.340  18.672   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.006  19.442   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.673  18.672   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      48.344  17.132   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      49.678  16.362   0.000  0.00  0.00           O+0
HETATM   19  P   UNK     0      49.678  14.822   0.000  0.00  0.00           P+0
HETATM   20  O   UNK     0      51.218  14.822   0.000  0.00  0.00           O-1
HETATM   21  O   UNK     0      48.138  14.822   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      49.678  13.282   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      48.344  12.512   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      48.344  10.972   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      47.011  10.202   0.000  0.00  0.00           N+1
HETATM   26  C   UNK     0      46.241  11.535   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      47.781   8.868   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      45.677   9.432   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      49.678  19.442   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      51.012  18.672   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      51.012  17.132   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      52.345  19.442   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      53.679  18.672   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      55.013  19.442   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      56.346  18.672   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      57.680  19.442   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      59.014  18.672   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      60.347  19.442   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      61.681  18.672   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      63.015  19.442   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      64.348  18.672   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      65.682  19.442   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      67.016  18.672   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      68.349  19.442   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      69.683  18.672   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      71.017  19.442   0.000  0.00  0.00           C+0
CONECT    1    2   17   29                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    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                                                            
CONECT   17    1   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25                                                            
CONECT   29    1   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   90    0
END

Synonyms

Value	Source
(2R)-3-(Dodecanoyloxy)-2-(palmitoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	ChEBI
1-C12:0-2-C16:0-Phosphatidylcholine betaine	ChEBI
1-Dodecanoyl-2-hexadecanoyl-sn-glycero-3-phosphocholine	ChEBI
1-Dodecanoyl-2-hexadecanoyl-sn-glycero-3-phosphocholine betaine	ChEBI
(2R)-3-(Dodecanoyloxy)-2-(palmitoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphoric acid	Generator
PC(12:0/16:0)	ChEBI

Chemical Formula

C₃₆H₇₂NO₈P

Average Molecular Weight

677.9325

Monoisotopic Molecular Weight

677.499554797

IUPAC Name

(2-{[(2R)-3-(dodecanoyloxy)-2-(hexadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

Traditional Name

(2-{[(2R)-3-(dodecanoyloxy)-2-(hexadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C36H72NO8P/c1-6-8-10-12-14-16-17-18-19-21-23-25-27-29-36(39)45-34(33-44-46(40,41)43-31-30-37(3,4)5)32-42-35(38)28-26-24-22-20-15-13-11-9-7-2/h34H,6-33H2,1-5H3/t34-/m1/s1

InChI Key

QQCURFHAGLMXKE-UUWRZZSWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphatidylcholines. These are glycerophosphocholines in which the two free -OH are attached to one fatty acid each through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphocholines

Direct Parent

Phosphatidylcholines

Alternative Parents

Substituents

Diacylglycero-3-phosphocholine
Phosphocholine
Fatty acid ester
Dialkyl phosphate
Dicarboxylic acid or derivatives
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Quaternary ammonium salt
Tetraalkylammonium salt
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Amine
Organic salt
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

laurate ester (CHEBI:75017 )
phosphatidylcholine 28:0 (CHEBI:75017 )
Diacylglycerophosphocholines (LMGP01010435 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	4.0e-05 g/L	ALOGPS
logP	4.57	ALOGPS
logP	6.34	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	111.19 Å²	ChemAxon
Rotatable Bond Count	36	ChemAxon
Refractivity	197.46 m³·mol⁻¹	ChemAxon
Polarizability	83.26 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	splash10-00te-0000904000-1fffc8436eb379236183	2016-09-19	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

Not Available

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

Not Available

Health Effects and Bioactivity

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

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Fungi	Ascomycota	1	Human Feces	Unknown

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

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

24778570

PDB ID

Not Available

ChEBI ID

75017

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Ejsing CS, Sampaio JL, Surendranath V, Duchoslav E, Ekroos K, Klemm RW, Simons K, Shevchenko A: Global analysis of the yeast lipidome by quantitative shotgun mass spectrometry. Proc Natl Acad Sci U S A. 2009 Feb 17;106(7):2136-41. doi: 10.1073/pnas.0811700106. Epub 2009 Jan 27. [PubMed:19174513 ]

Showing metabocard for PC(12:0/16:0) (MMDBc0033268)

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3D Structure for #<Metabolite:0x000055b76e29f628>