MiMeDB: Showing metabocard for PA(14:1(9Z)/16:0) (MMDBc0033259)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:41:19 UTC

Update Date

2022-08-31 22:31:44 UTC

Metabolite ID

MMDBc0033259

Metabolite Identification

Common Name

PA(14:1(9Z)/16:0)

Description

PA(14:1(9Z)/16:0) is a phosphatidic acid. It is a glycerophospholipid in which a phosphate moiety occupies a glycerol substitution site. As is the case with diacylglycerols, phosphatidic acids can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PA(14:1(9Z)/16:0), in particular, consists of one 9Z-tetradecenoyl chain to the C-1 atom, and one hexadecanoyl to the C-2 atom. The oleic acid moiety is derived from vegetable oils, especially olive and canola oil, while the oleic acid moiety is derived from vegetable oils, especially olive and canola oil. Phosphatidic acids are quite rare but are extremely important as intermediates in the biosynthesis of triacylglycerols and phospholipids.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241222592D          

 42 41  0  0  1  0            999 V2000
   15.3730   -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
   16.8020   -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
   18.2309   -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
   19.6599   -9.7006    0.0000 C   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
   21.0888   -9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8033   -9.2881    0.0000 C   0  0  0  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
   23.2322   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467   -9.7006    0.0000 C   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
   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
   26.0901   -8.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8046   -9.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5190   -9.2881    0.0000 C   0  0  2  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 O   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
   29.6624  -10.5256    0.0000 O   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
   36.0927   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0927   -8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3782   -8.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3782   -7.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6637   -6.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5190   -8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335   -8.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335   -7.2256    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.4085   -7.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335   -6.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0585   -7.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  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  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
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  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
 19 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
 39 41  1  0  0  0  0
 39 42  2  0  0  0  0
M  END


  Mrv0541 02241222592D          

 42 41  0  0  1  0            999 V2000
   15.3730   -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
   16.8020   -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
   18.2309   -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
   19.6599   -9.7006    0.0000 C   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
   21.0888   -9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8033   -9.2881    0.0000 C   0  0  0  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
   23.2322   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467   -9.7006    0.0000 C   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
   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
   26.0901   -8.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8046   -9.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5190   -9.2881    0.0000 C   0  0  2  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 O   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
   29.6624  -10.5256    0.0000 O   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
   36.0927   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0927   -8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3782   -8.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3782   -7.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6637   -6.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5190   -8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335   -8.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335   -7.2256    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.4085   -7.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335   -6.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0585   -7.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  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  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
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  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
 19 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
 39 41  1  0  0  0  0
 39 42  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033259

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCC)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H63O8P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-33(35)41-31(30-40-42(36,37)38)29-39-32(34)27-25-23-21-19-17-14-12-10-8-6-4-2/h10,12,31H,3-9,11,13-30H2,1-2H3,(H2,36,37,38)/b12-10-/t31-/m1/s1

> <INCHI_KEY>
BTMXWXNTXRVMIM-QPLOXXCYSA-N

> <FORMULA>
C33H63O8P

> <MOLECULAR_WEIGHT>
618.8223

> <EXACT_MASS>
618.426055504

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
74.01949942850008

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-(hexadecanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propoxy]phosphonic acid

> <ALOGPS_LOGP>
8.10

> <JCHEM_LOGP>
10.628468763999999

> <ALOGPS_LOGS>
-6.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.343234649149876

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3174060830586427

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159310865181

> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000001

> <JCHEM_REFRACTIVITY>
170.4864

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(hexadecanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propoxyphosphonic acid

> <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      28.696 -18.108   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.030 -17.338   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      31.364 -18.108   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      32.697 -17.338   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      34.031 -18.108   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      35.365 -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      38.032 -17.338   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      39.366 -18.108   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      40.699 -17.338   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      42.033 -18.108   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      43.367 -17.338   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      44.701 -18.108   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      46.034 -17.338   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      47.368 -18.108   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      48.702 -17.338   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      48.702 -15.798   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      50.035 -18.108   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      51.369 -17.338   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      52.703 -18.108   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      54.036 -17.338   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      55.370 -18.108   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      55.370 -19.648   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      56.704 -17.338   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      58.037 -18.108   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      59.371 -17.338   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      60.705 -18.108   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      62.038 -17.338   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      63.372 -18.108   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      64.706 -17.338   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      66.039 -18.108   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      67.373 -17.338   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      67.373 -15.798   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      66.039 -15.028   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      66.039 -13.488   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      64.706 -12.718   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      51.369 -15.798   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      52.703 -15.028   0.000  0.00  0.00           O+0
HETATM   39  P   UNK     0      52.703 -13.488   0.000  0.00  0.00           P+0
HETATM   40  O   UNK     0      51.163 -13.488   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      52.703 -11.948   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      54.243 -13.488   0.000  0.00  0.00           O+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                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   37                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   19   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   82    0
END

Synonyms

Not Available

Molecular Formula

C₃₃H₆₃O₈P

Average Mass

618.8223

Monoisotopic Mass

618.426055504

IUPAC Name

[(2R)-2-(hexadecanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propoxy]phosphonic acid

Traditional Name

(2R)-2-(hexadecanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propoxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCC)COP(O)(O)=O

InChI Identifier

InChI=1S/C33H63O8P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-33(35)41-31(30-40-42(36,37)38)29-39-32(34)27-25-23-21-19-17-14-12-10-8-6-4-2/h10,12,31H,3-9,11,13-30H2,1-2H3,(H2,36,37,38)/b12-10-/t31-/m1/s1

InChI Key

BTMXWXNTXRVMIM-QPLOXXCYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2-diacylglycerol-3-phosphates. These are glycerol-3-phosphates in which the glycerol moiety is bonded to two aliphatic chains through ester linkages.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphates

Direct Parent

1,2-diacylglycerol-3-phosphates

Alternative Parents

Substituents

1,2-diacylglycerol-3-phosphate
Fatty acid ester
Monoalkyl phosphate
Dicarboxylic acid or derivatives
Fatty acyl
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Carboxylic acid ester
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Diacylglycerophosphates (LMGP10010112 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00014 g/L	ALOGPS
logP	8.1	ALOGPS
logP	10.63	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	1.32	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	33	ChemAxon
Refractivity	170.49 m³·mol⁻¹	ChemAxon
Polarizability	74.02 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

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

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

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated 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	Unknown

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

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

52928705

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

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 PA(14:1(9Z)/16:0) (MMDBc0033259)

MOL for #<Metabolite:0x00007f1240a5e020>

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3D PDB for #<Metabolite:0x00007f1240a5e020>

SMILES for #<Metabolite:0x00007f1240a5e020>

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Structure for #<Metabolite:0x00007f1240a5e020>

3D Structure for #<Metabolite:0x00007f1240a5e020>