MiMeDB: Showing metabocard for PC(10:0/16:1(9Z)) (MMDBc0033267)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:41:41 UTC

Update Date

2022-08-31 22:34:35 UTC

Metabolite ID

MMDBc0033267

Metabolite Identification

Common Name

PC(10:0/16:1(9Z))

Description

PC(10:0/16:1(9Z)) 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(10:0/16:1(9Z)), in particular, consists of one decanoyl chain to the C-1 atom, and one 9Z-hexadecenoyl 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
    0.5634   13.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865   13.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6605   13.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4095   13.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0836   13.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8326   13.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5066   13.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2556   13.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9297   14.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8548   14.9154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6786   13.7479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3527   14.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1017   13.8776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1766   13.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9255   12.7101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0004   11.8885    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.8220   11.9634    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.1788   11.8136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0753   11.0669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4013   10.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4762    9.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8021    9.2940    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.3264    9.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2777    8.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1280    8.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7757   14.3533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5247   14.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5996   13.1858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1988   14.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9478   14.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6218   14.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3708   14.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0449   14.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7938   14.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8687   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1947   13.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2696   12.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0185   11.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6926   12.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4416   12.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1156   12.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8646   12.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5387   12.6669    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  1  0  0  0  0
  5  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  2  0  0  0  0
 10 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
 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
 14 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  2  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
    0.5634   13.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865   13.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6605   13.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4095   13.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0836   13.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8326   13.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5066   13.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2556   13.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9297   14.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8548   14.9154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6786   13.7479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3527   14.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1017   13.8776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1766   13.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9255   12.7101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0004   11.8885    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.8220   11.9634    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.1788   11.8136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0753   11.0669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4013   10.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4762    9.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8021    9.2940    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.3264    9.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2777    8.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1280    8.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7757   14.3533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5247   14.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5996   13.1858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1988   14.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9478   14.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6218   14.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3708   14.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0449   14.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7938   14.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8687   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1947   13.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2696   12.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0185   11.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6926   12.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4416   12.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1156   12.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8646   12.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5387   12.6669    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  1  0  0  0  0
  5  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  2  0  0  0  0
 10 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
 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
 14 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  2  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>
MMDBc0033267

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C34H66NO8P/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/h15-16,32H,6-14,17-31H2,1-5H3/b16-15-/t32-/m1/s1

> <INCHI_KEY>
DDDLUEHUXWOWFA-RODWKEFJSA-N

> <FORMULA>
C34H66NO8P

> <MOLECULAR_WEIGHT>
647.8635

> <EXACT_MASS>
647.452604605

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
77.5559330006117

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-(decanoyloxy)-2-[(9Z)-hexadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
5.084462732528255

> <ALOGPS_LOGS>
-7.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169722

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
189.3757

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.70e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-(decanoyloxy)-2-[(9Z)-hexadec-9-enoyloxy]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       1.052  24.452   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  25.340   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.708  24.694   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.966  25.582   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.364  24.936   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.623  25.824   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.021  25.179   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.279  26.066   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.677  25.421   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.935  26.308   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.796  27.842   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      14.333  25.663   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      15.592  26.551   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.990  25.905   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.130  24.371   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      18.528  23.726   0.000  0.00  0.00           O+0
HETATM   17  P   UNK     0      18.667  22.192   0.000  0.00  0.00           P+0
HETATM   18  O   UNK     0      20.201  22.332   0.000  0.00  0.00           O-1
HETATM   19  O   UNK     0      17.134  22.052   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      18.807  20.658   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      17.549  19.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.689  18.237   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      16.431  17.349   0.000  0.00  0.00           N+1
HETATM   24  C   UNK     0      15.543  18.607   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.318  16.090   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.172  16.461   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      18.248  26.793   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      19.646  26.147   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      19.786  24.613   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      20.904  27.035   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      22.303  26.389   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      23.561  27.277   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.959  26.631   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      26.217  27.519   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      27.615  26.873   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      27.755  25.340   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      26.497  24.452   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      26.637  22.918   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      28.035  22.273   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      29.293  23.160   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      30.691  22.515   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      31.949  23.403   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      33.347  22.757   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      34.606  23.645   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   27                                                  
CONECT   15   14   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   14   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

Molecular Formula

C₃₄H₆₆NO₈P

Average Mass

647.8635

Monoisotopic Mass

647.452604605

IUPAC Name

(2-{[(2R)-3-(decanoyloxy)-2-[(9Z)-hexadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

Traditional Name

(2-{[(2R)-3-(decanoyloxy)-2-[(9Z)-hexadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC

InChI Identifier

InChI=1S/C34H66NO8P/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/h15-16,32H,6-14,17-31H2,1-5H3/b16-15-/t32-/m1/s1

InChI Key

DDDLUEHUXWOWFA-RODWKEFJSA-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 (LMGP01012126 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	5.7e-05 g/L	ALOGPS
logP	4	ALOGPS
logP	5.08	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	33	ChemAxon
Refractivity	189.38 m³·mol⁻¹	ChemAxon
Polarizability	77.56 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	splash10-01rf-0002941000-597afe6c40103b3b709b	2016-09-19	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	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
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

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

70698765

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(10:0/16:1(9Z)) (MMDBc0033267)

MOL for #<Metabolite:0x00007fdb3668e7f0>

3D MOL for #<Metabolite:0x00007fdb3668e7f0>

3D SDF for #<Metabolite:0x00007fdb3668e7f0>

3D-SDF for #<Metabolite:0x00007fdb3668e7f0>

PDB for #<Metabolite:0x00007fdb3668e7f0>

3D PDB for #<Metabolite:0x00007fdb3668e7f0>

SMILES for #<Metabolite:0x00007fdb3668e7f0>

INCHI for #<Metabolite:0x00007fdb3668e7f0>

Structure for #<Metabolite:0x00007fdb3668e7f0>

3D Structure for #<Metabolite:0x00007fdb3668e7f0>