MiMeDB: Showing metabocard for PC(10:0/16:0) (MMDBc0033266)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:41:38 UTC

Update Date

2022-08-31 22:34:35 UTC

MiMeDB ID

MMDBc0033266

Metabolite Identification

Common Name

PC(10:0/16:0)

Description

PC(10:0/16:0) 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(10:0/16:0), in particular, consists of one decanoyl 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          

 44 43  0  0  1  0            999 V2000
   23.2322    9.2881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5177    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8033    9.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0888    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0888   10.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3743    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6599    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9454    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2309    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5164    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3730    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6586    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    8.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    7.2256    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.7717    7.2256    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   23.1217    7.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    6.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    5.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    5.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5177    4.7506    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.1052    5.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9302    4.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8033    4.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    9.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6612    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6612    8.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3756    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8046    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5190    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3769    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0914    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8059    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5203    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2348    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9493    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6637    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3782    9.7006    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
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 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
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
  1 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 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
 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
M  CHG  2  18  -1  23   1
M  END


  Mrv0541 02241223002D          

 44 43  0  0  1  0            999 V2000
   23.2322    9.2881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5177    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8033    9.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0888    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0888   10.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3743    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6599    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9454    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2309    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5164    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3730    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6586    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    8.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    7.2256    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.7717    7.2256    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   23.1217    7.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    6.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    5.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    5.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5177    4.7506    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.1052    5.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9302    4.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8033    4.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    9.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6612    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6612    8.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3756    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8046    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5190    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3769    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0914    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8059    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5203    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2348    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9493    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6637    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3782    9.7006    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
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 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
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
  1 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 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
 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
M  CHG  2  18  -1  23   1
M  END
> <DATABASE_ID>
MMDBc0033266

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H68NO8P/c1-6-8-10-12-14-15-16-17-18-19-21-23-25-27-34(37)43-32(31-42-44(38,39)41-29-28-35(3,4)5)30-40-33(36)26-24-22-20-13-11-9-7-2/h32H,6-31H2,1-5H3/t32-/m1/s1

> <INCHI_KEY>
VBWSYJOSSOZQOH-JGCGQSQUSA-N

> <FORMULA>
C34H68NO8P

> <MOLECULAR_WEIGHT>
649.8794

> <EXACT_MASS>
649.468254669

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
79.03118271413025

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.10

> <JCHEM_LOGP>
5.44638438919492

> <ALOGPS_LOGS>
-7.12

> <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>
188.25909999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.37e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-(decanoyloxy)-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      43.367  17.338   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      42.033  18.108   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      40.699  17.338   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      39.366  18.108   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      39.366  19.648   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      38.032  17.338   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      36.698  18.108   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      35.365  17.338   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      34.031  18.108   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      32.697  17.338   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      31.364  18.108   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.030  17.338   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.696  18.108   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.363  17.338   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      43.367  15.798   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      44.701  15.028   0.000  0.00  0.00           O+0
HETATM   17  P   UNK     0      44.701  13.488   0.000  0.00  0.00           P+0
HETATM   18  O   UNK     0      46.241  13.488   0.000  0.00  0.00           O-1
HETATM   19  O   UNK     0      43.161  13.488   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      44.701  11.948   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      43.367  11.178   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      43.367   9.638   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      42.033   8.868   0.000  0.00  0.00           N+1
HETATM   24  C   UNK     0      41.263  10.202   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      42.803   7.534   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      40.699   8.098   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      44.701  18.108   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      46.034  17.338   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      46.034  15.798   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      47.368  18.108   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      48.702  17.338   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      50.035  18.108   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      51.369  17.338   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      52.703  18.108   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      54.036  17.338   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      55.370  18.108   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      56.704  17.338   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      58.037  18.108   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      59.371  17.338   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      60.705  18.108   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      62.038  17.338   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      63.372  18.108   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      64.706  17.338   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      66.039  18.108   0.000  0.00  0.00           C+0
CONECT    1    2   15   27                                                  
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                                                            
CONECT   15    1   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
CONECT   27    1   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   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                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   86    0
END

Synonyms

Not Available

Chemical Formula

C₃₄H₆₈NO₈P

Average Molecular Weight

649.8794

Monoisotopic Molecular Weight

649.468254669

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C34H68NO8P/c1-6-8-10-12-14-15-16-17-18-19-21-23-25-27-34(37)43-32(31-42-44(38,39)41-29-28-35(3,4)5)30-40-33(36)26-24-22-20-13-11-9-7-2/h32H,6-31H2,1-5H3/t32-/m1/s1

InChI Key

VBWSYJOSSOZQOH-JGCGQSQUSA-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

Diacylglycerophosphocholines (LMGP01010388 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	5.4e-05 g/L	ALOGPS
logP	4.1	ALOGPS
logP	5.45	ChemAxon
logS	-7.1	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	34	ChemAxon
Refractivity	188.26 m³·mol⁻¹	ChemAxon
Polarizability	79.03 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	splash10-0006-0002941000-ab56ed632e18a02045ee	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

24778527

PDB ID

Not Available

ChEBI ID

Not Available

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(10:0/16:0) (MMDBc0033266)

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3D Structure for #<Metabolite:0x000055b76dca8b48>