MiMeDB: Showing metabocard for PA(12:0/17:0cycw7) (MMDBc0056865)

Microbial

Human

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2022-07-07 22:05:43 UTC

Update Date

2023-12-14 16:53:52 UTC

Metabolite ID

MMDBc0056865

Metabolite Identification

Common Name

PA(12:0/17:0cycw7)

Description

PA(12:0/17:0cycw7) 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(12:0/17:0cycw7), in particular, consists of one dodecanoyl chain at the C-1 position and one heptadec-9-10-cyclo-anoyl chain at the C-2 position. Phosphatidic acids are quite rare but are extremely important as intermediates in the biosynthesis of triacylglycerols and phospholipids. PAs are biologically active lipids that can stimulate a large range of responses in many different cell types. Diacylglycerols (DAGs) can be converted to PAs by DAG kinases. Phospholipase Ds (PLDs), which catalyze the conversion of glycerolphospholipids, particularly phosphatidylcholine, to PAs and the conversion of N-arachidonoyl-phosphatidylethanolamine (NAPE) to anandamide and PAs are activated by several inflammatory mediators including bradykinin, ATP and glutamate. PAs activate downstream signaling pathways such as PKCs and mitogen-activated protein kinases (MAPKs). Circumstantial evidence that PAs are converted to DAGs. (PMID: 12618218 , 16185776 ).

Structure

MOL SDF PDB SMILES InChI

PA(12:0/17:0cycw7)
  Mrv1652308101900052D          

 42 42  0  0  1  0            999 V2000
   -0.1691    0.3607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8792    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896    0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2414   -0.3494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796   -0.3494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5412    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2514    0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098    0.3436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    0.6480    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002    0.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    1.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2996    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2996    1.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0137    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7279    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4420    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1561    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8702    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5844    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2985    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0126    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7267    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4409    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1550    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235   -1.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0377   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7518   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4659   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8942   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6083   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3224   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0366   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7507   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4648   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1789   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8931   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6072   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3213   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0355   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7496   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  4  1  1  0  0  0
  2  3  1  0  0  0  0
  3 12  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9  7  1  0  0  0  0
 12 13  2  0  0  0  0
 12 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
 18 19  1  0  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  1  0  0  0  0
 23 24  1  0  0  0  0
 25  5  1  0  0  0  0
 25 26  2  0  0  0  0
 25 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  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
 34 36  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
M  END

PA(12:0/17:0cycw7)
  Mrv1652308101900052D          

 42 42  0  0  1  0            999 V2000
   -0.1691    0.3607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8792    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896    0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2414   -0.3494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796   -0.3494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5412    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2514    0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098    0.3436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    0.6480    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002    0.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    1.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2996    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2996    1.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0137    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7279    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4420    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1561    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8702    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5844    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2985    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0126    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7267    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4409    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1550    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235   -1.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0377   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7518   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4659   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8942   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6083   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3224   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0366   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7507   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4648   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1789   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8931   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6072   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3213   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0355   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7496   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  4  1  1  0  0  0
  2  3  1  0  0  0  0
  3 12  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9  7  1  0  0  0  0
 12 13  2  0  0  0  0
 12 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
 18 19  1  0  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  1  0  0  0  0
 23 24  1  0  0  0  0
 25  5  1  0  0  0  0
 25 26  2  0  0  0  0
 25 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  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
 34 36  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
M  END
> <DATABASE_ID>
MMDBc0056865

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCC)(COP(O)(O)=O)OC(=O)CCCCCCCC1CC1CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C32H61O8P/c1-3-5-7-9-10-11-12-15-19-23-31(33)38-26-30(27-39-41(35,36)37)40-32(34)24-20-16-13-14-18-22-29-25-28(29)21-17-8-6-4-2/h28-30H,3-27H2,1-2H3,(H2,35,36,37)/t28?,29?,30-/m1/s1

> <INCHI_KEY>
RLKLMDIXSCBLTG-QGVFFIPKSA-N

> <FORMULA>
C32H61O8P

> <MOLECULAR_WEIGHT>
604.806

> <EXACT_MASS>
604.410405922

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
72.21954525203324

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-3-(dodecanoyloxy)-2-{[8-(2-hexylcyclopropyl)octanoyl]oxy}propoxy]phosphonic acid

> <ALOGPS_LOGP>
7.50

> <JCHEM_LOGP>
9.766996715666668

> <ALOGPS_LOGS>
-6.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.343234649149876

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3174060830586427

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159310865148

> <JCHEM_POLAR_SURFACE_AREA>
119.35999999999999

> <JCHEM_REFRACTIVITY>
162.8618

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.74e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(dodecanoyloxy)-2-{[8-(2-hexylcyclopropyl)octanoyl]oxy}propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-AUG-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PA(12:0/17:0cycw7)                                
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-AUG-19         0                                  
HETATM    1  C   UNK     0      -0.316   0.673   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.641   1.436   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.967   0.673   0.000  0.00  0.00           O+0
HETATM    4  H   UNK     0       0.451  -0.652   0.000  0.00  0.00           H+0
HETATM    5  O   UNK     0      -1.082  -0.652   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.010   1.439   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.336   0.673   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       5.618   0.641   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0       4.222   1.210   0.000  0.00  0.00           P+0
HETATM   10  O   UNK     0       3.547   0.039   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.222   2.606   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.293   1.436   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.293   2.876   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.626   0.665   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.959   1.436   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.292   0.665   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.625   1.436   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.958   0.665   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.291   1.436   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -13.624   0.665   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -14.957   1.436   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -16.290   0.665   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -17.623   1.436   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -18.956   0.665   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.471  -1.436   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.471  -2.876   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.804  -0.665   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.137  -1.436   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.470  -0.665   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.803  -1.436   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.136  -0.665   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -10.469  -1.436   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -11.802  -0.665   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -13.135  -1.436   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -14.468  -0.665   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -15.801  -1.436   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -17.134  -0.665   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -18.467  -1.436   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -19.800  -0.665   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -21.133  -1.436   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -22.466  -0.665   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -23.799  -1.436   0.000  0.00  0.00           C+0
CONECT    1    2    5    4    6                                             
CONECT    2    1    3                                                       
CONECT    3    2   12                                                       
CONECT    4    1                                                            
CONECT    5    1   25                                                       
CONECT    6    1    7                                                       
CONECT    7    6    9                                                       
CONECT    8    9                                                            
CONECT    9    8   10   11    7                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    3   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25    5   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   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   36                                                  
CONECT   35   34   36                                                       
CONECT   36   34   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                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   84    0
END

Synonyms

Value	Source
[(2R)-3-(Dodecanoyloxy)-2-{[8-(2-hexylcyclopropyl)octanoyl]oxy}propoxy]phosphonate	Generator

Molecular Formula

C₃₂H₆₁O₈P

Average Mass

604.806

Monoisotopic Mass

604.410405922

IUPAC Name

[(2R)-3-(dodecanoyloxy)-2-{[8-(2-hexylcyclopropyl)octanoyl]oxy}propoxy]phosphonic acid

Traditional Name

(2R)-3-(dodecanoyloxy)-2-{[8-(2-hexylcyclopropyl)octanoyl]oxy}propoxyphosphonic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](COC(=O)CCCCCCCCCCC)(COP(O)(O)=O)OC(=O)CCCCCCCC1CC1CCCCCC

InChI Identifier

InChI=1S/C32H61O8P/c1-3-5-7-9-10-11-12-15-19-23-31(33)38-26-30(27-39-41(35,36)37)40-32(34)24-20-16-13-14-18-22-29-25-28(29)21-17-8-6-4-2/h28-30H,3-27H2,1-2H3,(H2,35,36,37)/t28?,29?,30-/m1/s1

InChI Key

RLKLMDIXSCBLTG-QGVFFIPKSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00017 g/L	ALOGPS
logP	7.5	ALOGPS
logP	9.77	ChemAxon
logS	-6.5	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	31	ChemAxon
Refractivity	162.86 m³·mol⁻¹	ChemAxon
Polarizability	72.22 Å³	ChemAxon
Number of Rings	1	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 GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-24	245.1
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-24	70.5
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-24	896.7
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	1244.6
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	1336.9
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-24	379.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	4095.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	217.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	273.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	954.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	556.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	193.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	304.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	10.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (void)	2025-10-24	510.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	832.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	588.8
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	2301.7
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	2541.4

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	PA(12:0/17:0cycw7)_TMS_1	CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[Si](C)(C)C)OC(=O)CCCCCCCC1CC1CCCCCC	standard non polar	2025-10-24	1511.21
Gas Chromatography	PA(12:0/17:0cycw7)_TMS_2	CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCC1CC1CCCCCC	standard non polar	2025-10-24	2945.31
Gas Chromatography	PA(12:0/17:0cycw7)_TMS_1	CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[Si](C)(C)C)OC(=O)CCCCCCCC1CC1CCCCCC	standard polar	2025-10-24	2263.35
Gas Chromatography	PA(12:0/17:0cycw7)_TMS_2	CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCC1CC1CCCCCC	standard polar	2025-10-24	1029.78

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

Name	SMPDB/PathBank	Species
Cardiolipin Biosynthesis CL(12:0/17:0cycw7/12:0/12:0)		Escherichia coli Pseudomonas aeruginosa Escherichia coli SMS-3-5 Escherichia coli UTI89 Escherichia coli 55989 Escherichia coli SE11 Mycobacterium marinum M Pseudomonas aeruginosa PA7 Acinetobacter sp. ADP1 Actinobacillus succinogenes 130Z Escherichia coli CFT073 Myxococcus xanthus DK 1622 Ochrobactrum anthropi Pseudomonas stutzeri Mycobacterium tuberculosis Klebsiella pneumoniae Bacillus cereus Pseudomonas fluorescens Pf-5 Streptomyces griseus subsp. griseus NBRC 13350 Mycobacterium tuberculosis CDC1551 Roseburia intestinalis L1-82 Clostridium saccharoperbutylacetonicum N1-4(HMT) Salmonella enterica Clostridium acetobutylicum ATCC 824 Helicobacter pylori Staphylococcus aureus Haemophilus influenzae Haemophilus influenzae Rd KW20 Clostridium perfringens Clostridium sporogenes Rhodospirillum rubrum ATCC 11170 Aromatoleum aromaticum EbN1 Saccharopolyspora erythraea NRRL 2338 Streptomyces avermitilis MA-4680 Shewanella denitrificans OS217 Acinetobacter baumannii Anaerococcus prevotii DSM 20548 Anaerostipes caccae Anaerostipes hadrus Arcobacter butzleri RM4018 Bacillus cereus AH187 (F4810/72) Bacteroides caccae Bacteroides cellulosilyticus Bacteroides eggerthii Bacteroides ovatus Bacteroides stercoris Bacteroides stercoris ATCC 43183 Bacteroides thetaiotaomicron Bacteroides thetaiotaomicron VPI-5482 Bacteroides xylanisolvens XB1A Blautia hansenii DSM 20583 Blautia obeum A2-162 Blautia obeum ATCC 29174 Campylobacter fetus subsp. fetus 82-40 Campylobacter hominis ATCC BAA-381 Clostridium beijerinckii NCIMB 8052 Clostridium botulinum Clostridium perfringens ATCC 13124 Clostridium saccharolyticum Clostridium sticklandii Coprococcus catus GD/7 Dorea formicigenerans ATCC 27755 Dysgonomonas gadei ATCC BAA-286 Eubacterium eligens ATCC 27750 Eubacterium rectale ATCC 33656 Fusobacterium nucleatum subsp. nucleatum ATCC 25586 Geobacter metallireducens Haemophilus parainfluenzae T3T1 Methylobacterium nodulans Ochrobactrum anthropi ATCC 49188 Ochrobactrum intermedium LMG 3301 Roseburia hominis A2-183 Ruminococcus champanellensis 18P13 = JCM 17042 Ruminococcus torques L2-14 Streptococcus salivarius Pelobacter carbinolicus Spirochaeta thermophila Campylobacter concisus Campylobacter curvus Campylobacter lari Campylobacter rectus Campylobacter showae Comamonas testosteroni Burkholderia cepacia Pseudomonas fluorescens Pseudomonas mendocina Pseudomonas putida Pseudomonas syringae Xanthomonas campestris Bradyrhizobium japonicum Mesorhizobium loti Sinorhizobium meliloti Methylococcus capsulatus Moraxella catarrhalis Neisseria flavescens Neisseria gonorrhoeae Neisseria mucosa Acidiphilium cryptum Chromobacterium violaceum Citrobacter koseri Proteus mirabilis Shigella boydii Shigella dysenteriae Shigella flexneri Shigella sonnei Aeromonas hydrophila Vibrio vulnificus Bacteroides uniformis Campylobacter gracilis Fusobacterium gonidiaformans Fusobacterium periodonticum Fusobacterium ulcerans Desulfovibrio salexigens Desulfovibrio piger Acidithiobacillus ferrooxidans Chlorobium phaeobacteroides Streptococcus sanguinis Priestia megaterium Bacillus mycoides Bacillus thuringiensis Clostridium butyricum Moorella thermoacetica Clostridium kluyveri Clostridium novyi Actinomyces viscosus Mycobacterium avium Mycoplasma capricolum Mycoplasma gallisepticum Mycoplasma pulmonis Mycoplasma arthritidis Mycoplasma mobile Desulfobacterium autotrophicum Thermotoga neapolitana Xylella fastidiosa Roseobacter denitrificans Acidothermus cellulolyticus Campylobacter upsaliensis Neisseria subflava Pelobacter propionicus Eubacterium brachy Helicobacter pullorum Thiobacillus denitrificans Helicobacter bilis Eubacterium eligens Eubacterium ramulus Eubacterium ventriosum Sulfurimonas denitrificans Stenotrophomonas maltophilia Leptotrichia buccalis Actinosynnema mirum Streptococcus cristatus Blautia hydrogenotrophica Acidimicrobium ferrooxidans Desulfotomaculum reducens Burkholderia vietnamiensis Sodalis glossinidius Enterobacter cancerogenus Clostridium methylpentosum Bacillus selenitireducens Achromobacter xylosoxidans Burkholderia multivorans Dorea longicatena Peptacetobacter hiranonis Burkholderia cenocepacia Methylibium petroleiphilum Pelotomaculum thermopropionicum Syntrophobacter fumaroxidans Citrobacter youngae Ureaplasma parvum Burkholderia ambifaria Prevotella copri Ilyobacter polytropus Marvinbryantia formatexigens Alicycliphilus denitrificans Desulfovibrio magneticus Shewanella denitrificans Methylocella silvestris Escherichia albertii Geobacter bemidjiensis Bacteroides nordii Phocaeicola coprocola Bacteroides pyogenes Geobacter lovleyi Syntrophus aciditrophicus Bacteroides intestinalis Coprococcus comes Actinomyces oris Bacteroides fluxus Bacteroides oleiciplenus Bacteroides faecis Agrobacterium tumefaciens Alistipes shahii Bacteroides helcogenes Bacteroides xylanisolvens Blautia hansenii Blautia obeum Campylobacter coli Campylobacter hominis Campylobacter jejuni Clostridium beijerinckii Dorea formicigenerans Dysgonomonas gadei Fusobacterium nucleatum Haemophilus parainfluenzae Klebsiella variicola Lactobacillus ruminis Streptococcus parasanguinis Actinomyces graevenitzii Achromobacter xylosoxidans A8 Acinetobacter baumannii SDF Acinetobacter baumannii ACICU Acinetobacter baumannii AB0057 Acinetobacter baumannii AB307-0294 Actinobacillus pleuropneumoniae serovar 5b str. L20 Actinobacillus pleuropneumoniae serovar 3 str. JL03 Actinobacillus pleuropneumoniae serovar 7 str. AP76 Aeromonas hydrophila subsp. hydrophila ATCC 7966 Arcanobacterium haemolyticum DSM 20595 Bacillus cereus ATCC 10987 Bacillus thuringiensis serovar konkukian str. 97-27 Bacillus cereus B4264 Bacillus cereus AH820 Bacillus cereus G9842 Bacillus cereus Q1 Bartonella quintana str. Toulouse Bradyrhizobium japonicum USDA 110 Campylobacter jejuni subsp. jejuni 81-176 Campylobacter jejuni subsp. doylei 269.97 Campylobacter curvus 525.92 Campylobacter concisus 13826 Campylobacter lari RM2100 Citrobacter koseri ATCC BAA-895 Clostridium perfringens str. 13 Clostridium botulinum A str. Hall Clostridium botulinum B1 str. Okra Clostridium botulinum A2 str. Kyoto Clostridium botulinum Ba4 str. 657 Clostridium sticklandii DSM 519 Clostridium sp. SY8519 Clostridium perfringens SM101 Corynebacterium aurimucosum ATCC 700975 Cronobacter sakazakii ATCC BAA-894 Delftia acidovorans SPH-1 Enterobacter cloacae subsp. cloacae ATCC 13047 Escherichia coli APEC O1 Escherichia coli E24377A Escherichia coli O127:H6 str. E2348/69 Escherichia coli UMN026 Escherichia fergusonii ATCC 35469 Escherichia coli ED1a Escherichia coli IAI39 Finegoldia magna ATCC 29328 Haemophilus influenzae 86-028NP Haemophilus influenzae PittGG Helicobacter pylori J99 Helicobacter pylori G27 Helicobacter pylori P12 Klebsiella pneumoniae subsp. pneumoniae MGH 78578 Kocuria rhizophila DC2201 Kytococcus sedentarius DSM 20547 Laribacter hongkongensis HLHK9 Leptotrichia buccalis C-1013-b Mesorhizobium loti MAFF303099 Methylobacterium radiotolerans JCM 2831 Methylobacterium populi BJ001 Mobiluncus curtisii ATCC 43063 Mycobacterium avium subsp. paratuberculosis K-10 Mycobacterium avium 104 Neisseria gonorrhoeae FA 1090 Neisseria meningitidis MC58 Neisseria meningitidis Z2491 Neisseria meningitidis FAM18 Neisseria gonorrhoeae NCCP11945 Tropheryma whipplei str. Twist Escherichia coli 042 Acinetobacter calcoaceticus PHEA-2 Edwardsiella tarda FL6-60 Filifactor alocis ATCC 35896 Propionibacterium freudenreichii subsp. shermanii CIRM-BIA1 Proteus mirabilis HI4320 Pseudomonas putida KT2440 Pseudomonas fluorescens Pf0-1 Pseudomonas stutzeri A1501 Pseudomonas fluorescens SBW25 Pseudomonas putida GB-1 Rhizobium leguminosarum bv. viciae 3841 Rhizobium leguminosarum bv. trifolii WSM2304 Rhodococcus erythropolis PR4 Salmonella enterica subsp. enterica serovar Typhimurium str. LT2 Salmonella enterica subsp. enterica serovar Newport str. SL254 Salmonella enterica subsp. enterica serovar Heidelberg str. SL476 Salmonella enterica subsp. enterica serovar Agona str. SL483 Salmonella enterica subsp. enterica serovar Dublin str. CT02021853 Shigella sonnei Ss046 Shigella dysenteriae Sd197 Shigella flexneri 5 str. 8401 Spirosoma linguale DSM 74 Staphylococcus aureus subsp. aureus Mu50 Staphylococcus aureus subsp. aureus COL Staphylococcus aureus subsp. aureus MRSA252 Staphylococcus aureus subsp. aureus NCTC 8325 Stenotrophomonas maltophilia K279a Streptococcus sanguinis SK36 Vibrio parahaemolyticus RIMD 2210633 Wolinella succinogenes DSM 1740 Yersinia enterocolitica subsp. enterocolitica 8081 Yersinia pseudotuberculosis IP 31758 Aquifex aeolicus Bacteroides cellulosilyticus DSM 14838 Bacteroides eggerthii 1_2_48FAA Bacteroides fluxus YIT 12057 Bacteroides intestinalis DSM 17393 Bacteroides nordii CL02T12C05 Bacteroides oleiciplenus YIT 12058 Bacteroides ovatus ATCC 8483 Bacteroides pyogenes DSM 20611 = JCM 6294 Bacteroides uniformis ATCC 8492 Bacteroides xylanisolvens SD CC 1b Bacteroides sp. 1_1_14 Bacteroides sp. 1_1_30 Bacteroides sp. 2_1_22 Bacteroides sp. 2_2_4 Bacteroides sp. D2 Bacteroides sp. D20 Bacteroides sp. D22 Prevotella buccae ATCC 33574 Prevotella oralis ATCC 33269 Prevotella timonensis CRIS 5C-B1 Parabacteroides johnsonii DSM 18315 Spirosoma linguale Chlorobium limicola Cetobacterium somerae ATCC BAA-474 Fusobacterium gonidiaformans 3-1-5R Fusobacterium nucleatum subsp. animalis 4_8 Fusobacterium nucleatum subsp. animalis 7_1 Fusobacterium nucleatum subsp. animalis D11 Fusobacterium nucleatum subsp. vincentii 4_1_13 Fusobacterium periodonticum 1_1_41FAA Thermodesulfovibrio yellowstonii Bartonella quintana Beijerinckia indica Methylobacterium mesophilicum Methylobacterium mesophilicum SR1.6/6 Rhizobium etli Azorhizobium caulinodans Xanthobacter autotrophicus Ehrlichia chaffeensis Rickettsia rickettsii Alcaligenes faecalis Burkholderia cepacia GG4 Lautropia mirabilis Lautropia mirabilis ATCC 51599 Parasutterella excrementihominis YIT 11859 Sutterella parvirubra Sutterella parvirubra YIT 11816 Laribacter hongkongensis Eikenella corrodens Eikenella corrodens ATCC 23834 Kingella oralis Kingella oralis ATCC 51147 Neisseria cinerea ATCC 14685 Neisseria elongata Neisseria elongata subsp. glycolytica ATCC 29315 Neisseria macacae Neisseria macacae ATCC 33926 Neisseria meningitidis Neisseria mucosa ATCC 25996 Neisseria subflava NJ9703 Nitrosospira multiformis Methyloversatilis universalis Methyloversatilis universalis FAM5 Desulfococcus oleovorans Bilophila wadsworthia 3_1_6 Desulfovibrio piger ATCC 29098 Arcobacter butzleri Campylobacter gracilis RM3268 Campylobacter hyointestinalis Campylobacter rectus RM3267 Campylobacter showae CSUNSWCD Campylobacter upsaliensis JV21 Helicobacter bilis ATCC 43879 Helicobacter pullorum MIT 98-5489 Aeromonas caviae Aeromonas media Aeromonas veronii Succinatimonas hippei Succinatimonas hippei YIT 12066 Succinivibrio dextrinosolvens Allochromatium vinosum Cedecea davisae Cedecea davisae DSM 4568 Citrobacter amalonaticus Citrobacter amalonaticus Y19 Citrobacter freundii Citrobacter youngae ATCC 29220 Enterobacter hormaechei Escherichia albertii TW07627 Klebsiella aerogenes Salmonella Salmonella enterica subsp. enterica serovar Typhimurium Trabulsiella guamensis Trabulsiella guamensis ATCC 49490 Tatumella ptyseos Tatumella ptyseos ATCC 33301 Edwardsiella tarda Edwardsiella tarda ATCC 23685 Hafnia alvei Hafnia alvei ATCC 51873 Morganella morganii Morganella morganii subsp. morganii KT Providencia alcalifaciens DSM 30120 Providencia rustigianii DSM 4541 Providencia stuartii ATCC 25827 Serratia marcescens subsp. marcescens Db11 Yersinia enterocolitica Yersinia pestis Yersinia pseudotuberculosis Plesiomonas shigelloides 302-73 Legionella pneumophila Actinobacillus pleuropneumoniae Aggregatibacter aphrophilus Haemophilus haemolyticus Haemophilus sputorum Acinetobacter pittii Acinetobacter haemolyticus Acinetobacter johnsonii Acinetobacter johnsonii SH046 Acinetobacter junii SH205 Francisella tularensis Grimontia hollisae CIP 101886 Vibrio fluvialis Vibrio fluvialis PG41 Vibrio parahaemolyticus Vibrio mimicus Acetomicrobium hydrogeniformans Actinomyces graevenitzii C83 Actinomyces naeslundii Actinomyces naeslundii str. Howell 279 Actinomyces urogenitalis DSM 15434 Actinomyces viscosus C505 Mobiluncus curtisii Corynebacterium aurimucosum Corynebacterium durum Corynebacterium durum F0235 Gordonia terrae C-6 Rhodococcus erythropolis Brevibacterium casei S18 Brevibacterium linens Microbacterium oleivorans Kocuria palustris PEL Tropheryma whipplei Propionibacterium Streptomyces avermitilis Thermomonospora curvata Bacillus firmus DS1 Exiguobacterium aurantiacum Lactobacillus ruminis ATCC 25644 Streptococcus australis ATCC 700641 Streptococcus infantis ATCC 700779 Butyricicoccus pullicaecorum Butyricicoccus pullicaecorum 1.2 Clostridium butyricum E4 str. BoNT E BL5262 Clostridium celatum DSM 1785 Clostridium sartagoforme AAU1 Eubacterium ramulus ATCC 29099 Eubacterium ventriosum ATCC 27560 [Eubacterium] cellulosolvens 6 Pseudoramibacter alactolyticus ATCC 23263 Anaerostipes caccae DSM 14662 Blautia hydrogenotrophica DSM 10507 Blautia wexlerae Coprococcus comes ATCC 27758 Dorea longicatena DSM 13814 Clostridium asparagiforme DSM 15981 [Clostridium] bolteae ATCC BAA-613 Clostridium citroniae WAL-17108 [Clostridium] hylemonae DSM 15053 [Clostridium] symbiosum WAL-14163 Lachnospira multipara [Ruminococcus] gnavus ATCC 29149 [Ruminococcus] lactaris ATCC 29176 [Ruminococcus] torques ATCC 27756 Oribacterium sinus F0268 Roseburia inulinivorans DSM 16841 Pseudoflavonifractor capillosus ATCC 29799 Ruminococcus champanellensis [Bacteroides] pectinophilus ATCC 43243 Mogibacterium timidum Mogibacterium timidum ATCC 33093 Eubacterium brachy ATCC 33089 Eubacterium saphenum ATCC 49989 Eggerthia catenaformis OT 569 = DSM 20559 [Clostridium] innocuum 2959 Clostridium spiroforme [Clostridium] spiroforme DSM 1552 Kandleria vitulina Kandleria vitulina DSM 20405 Streptomyces coelicolor A3(2) Bordetella pertussis Tohama I Bordetella parapertussis 12822 Ralstonia eutropha H16 Xanthomonas campestris pv. campestris str. ATCC 33913 Xanthomonas campestris pv. campestris str. B100 Xanthomonas campestris pv. campestris str. 8004 Vibrio cholerae M66-2 Vibrio cholerae O1 biovar El Tor str. N16961 Shewanella frigidimarina NCIMB 400 Bacillus cytotoxicus NVH 391-98 Lachnoclostridium phytofermentans ISDg Lactobacillus ruminis ATCC 27782 Streptococcus parasanguinis ATCC 15912 Streptococcus parasanguinis FW213 Acidimicrobium ferrooxidans DSM 10331 Acidothermus cellulolyticus 11B Alicyclobacillus acidocaldarius subsp. acidocaldarius DSM 446 Amycolatopsis mediterranei U32 Anoxybacillus flavithermus WK1 Arthrobacter aurescens TC1 Bacillus selenitireducens MLS10 Beutenbergia cavernae DSM 12333 Butyrivibrio proteoclasticus B316 Onion yellows phytoplasma OY-M Clavibacter michiganensis subsp. michiganensis NCPPB 382 Clostridium tetani E88 Clostridium novyi NT Clostridium kluyveri DSM 555 Clostridium kluyveri NBRC 12016 Clostridium cellulolyticum H10 Corynebacterium jeikeium K411 Corynebacterium urealyticum DSM 7109 Corynebacterium resistens DSM 45100 Desulfotomaculum reducens MI-1 Exiguobacterium sibiricum 255-15 Exiguobacterium sp. AT1b Frankia alni ACN14a Frankia sp. EuI1c Gordonia bronchialis DSM 43247 Intrasporangium calvum DSM 43043 Kineococcus radiotolerans SRS30216 Macrococcus caseolyticus JCSC5402 Mycobacterium leprae TN Mycobacterium bovis AF2122/97 Mycobacterium ulcerans Agy99 Mycobacterium vanbaalenii PYR-1 Mycobacterium bovis BCG str. Pasteur 1173P2 Mycobacterium tuberculosis H37Ra Mycobacterium abscessus ATCC 19977 Mycobacterium leprae Br4923 Mycobacterium sp. Spyr1 Mycobacterium sp. JDM601 Mycobacterium canettii CIPT 140010059 Nakamurella multipartita DSM 44233 Nocardia farcinica IFM 10152 Nocardioides sp. JS614 Oceanobacillus iheyensis HTE831 Aster yellows witches'-broom phytoplasma AYWB Ureaplasma urealyticum serovar 10 str. ATCC 33699 Dictyoglomus turgidum DSM 6724 Bacillus tusciae DSM 2912 Mycoplasma leachii PG50 Pelotomaculum thermopropionicum SI Pseudonocardia dioxanivorans CB1190 Rhodococcus opacus B4 Rhodococcus jostii RHA1 Rhodococcus equi 103S Salinispora tropica CNB-440 Sanguibacter keddieii DSM 10542 Stackebrandtia nassauensis DSM 44728 Staphylococcus carnosus subsp. carnosus TM300 Streptosporangium roseum DSM 43021 Thermoanaerobacter sp. X514 Thermoanaerobacter pseudethanolicus ATCC 33223 Thermoanaerobacter italicus Ab9 Thermoanaerobacterium thermosaccharolyticum DSM 571 Thermobispora bispora DSM 43833 Thermomonospora curvata DSM 43183 Tsukamurella paurometabola DSM 20162 Ureaplasma parvum serovar 3 str. ATCC 700970 Ureaplasma parvum serovar 3 str. ATCC 27815 Aspergillus nomiae NRRL 13137 Aspergillus novofumigatus Aspergillus novofumigatus IBT 16806 Aspergillus parasiticus SU-1 Aspergillus phoenicis Aspergillus ruber Aspergillus sclerotioniger Aspergillus glaucus Aspergillus aculeatus ATCC 16872 Aspergillus leporis Aspergillus niger ATCC 1015 Aspergillus oryzae RIB40 Aspergillus terreus NIH2624 Aspergillus wentii Aspergillus clavatus NRRL 1 Aspergillus fischeri NRRL 181 Aspergillus fumigatus A1163 Aspergillus fumigatus Af293 Aspergillus calidoustus Aspergillus nidulans FGSC A4 Aspergillus taichungensis Aspergillus tamarii Aspergillus thermomutatus Aspergillus tubingensis Aspergillus violaceofuscus Aspergillus viridinutans Penicillium brasilianum Penicillium brevicompactum Penicillium canescens Penicillium chermesinum Penicillium citrinum Penicillium concentricum Penicillium daleae Penicillium decumbens Penicillium griseofulvum Penicillium hordei Penicillium italicum Penicillium nalgiovense Penicillium oxalicum Penicillium polonicum Penicillium roqueforti FM164 Penicillium solitum Penicillium steckii Penicillium thymicola Penicillium vulpinum Verticillium alfalfae VaMs.102 Trichoderma arundinaceum Trichoderma asperellum Trichoderma atroviride IMI 206040 Trichoderma citrinoviride Trichoderma harzianum Trichoderma longibrachiatum Trichoderma parareesei Trichoderma reesei QM6a Trichoderma virens Trichoderma virens Gv29-8 Fusarium acutatum Fusarium fujikuroi IMI 58289 Fusarium mangiferae Fusarium nygamai Fusarium proliferatum ET1 Fusarium subglutinans Fusarium verticillioides 7600 Fusarium heterosporum Fusarium equiseti Fusarium oxysporum Fo5176 Fusarium oxysporum f. sp. lycopersici 4287 Fusarium austroamericanum Fusarium graminearum PH-1 Fusarium poae Fusarium pseudograminearum CS3096 Fusarium sporotrichioides Fusarium vanettenii Fusarium vanettenii 77-13-4 Fusarium tricinctum Paraburkholderia graminis C4D1M Schaalia cardiffensis F0333 Schaalia odontolytica ATCC 17982 Schaalia turicensis ACS-279-V-Col4 Mycolicibacterium fortuitum subsp. fortuitum DSM 46621 = ATCC 6841 Rhodococcus hoagii ATCC 33707 Anaerobutyricum hallii DSM 3353 Bacteroides helcogenes P 36-108 Klebsiella aerogenes KCTC 2190 Halanaerobium hydrogeniformans Acidiphilium cryptum JF-5 Acidiphilium multivorum AIU301 Acidithiobacillus ferrooxidans ATCC 23270 Acidobacterium capsulatum ATCC 51196 Acidovorax citrulli AAC00-1 Acidovorax sp. JS42 Acidovorax ebreus TPSY Aeromonas salmonicida subsp. salmonicida A449 Agrobacterium vitis S4 Agrobacterium radiobacter K84 Rhodoferax ferrireducens T118 Alcanivorax borkumensis SK2 Alicycliphilus denitrificans K601 Vibrio fischeri MJ11 Aliivibrio salmonicida LFI1238 Alkalilimnicola ehrlichii MLHE-1 Anabaena variabilis ATCC 29413 Anaeromyxobacter dehalogenans 2CP-C Anaeromyxobacter sp. Fw109-5 Anaeromyxobacter sp. K Anaeromyxobacter dehalogenans 2CP-1 Anaplasma phagocytophilum HZ Anaplasma marginale str. Florida Aquifex aeolicus VF5 Arcobacter nitrofigilis DSM 7299 Azorhizobium caulinodans ORS 571 Azotobacter vinelandii DJ Bartonella bacilliformis KC583 Bartonella tribocorum CIP 105476 Bartonella grahamii as4aup Mannheimia succiniciproducens MBEL55E Beijerinckia indica subsp. indica ATCC 9039 Bordetella petrii DSM 12804 Bordetella avium 197N Borrelia turicatae 91E135 Borrelia hermsii DAH Bradyrhizobium sp. ORS278 Bradyrhizobium sp. BTAi1 Brucella melitensis bv. 1 str. 16M Brucella abortus bv. 1 str. 9-941 Brucella ovis ATCC 25840 Brucella canis ATCC 23365 Brucella suis ATCC 23445 Brucella abortus S19 Brucella melitensis ATCC 23457 Brucella microti CCM 4915 Burkholderia mallei ATCC 23344 Burkholderia pseudomallei 1710b Burkholderia sp. 383 Burkholderia xenovorans LB400 Burkholderia ambifaria AMMD Burkholderia mallei NCTC 10229 Burkholderia pseudomallei 1106a Burkholderia vietnamiensis G4 Burkholderia cenocepacia MC0-3 Burkholderia ambifaria MC40-6 Burkholderia phymatum STM815 Burkholderia phytofirmans PsJN Burkholderia cenocepacia J2315 Burkholderia rhizoxinica HKI 454 Candidatus Blochmannia floridanus Candidatus Blochmannia pennsylvanicus str. BPEN Candidatus Hamiltonella defensa 5AT (Acyrthosiphon pisum) Candidatus Koribacter versatilis Ellin345 Candidatus Liberibacter asiaticus str. psy62 Candidatus Pelagibacter ubique HTCC1062 Candidatus Riesia pediculicola USDA Caulobacter crescentus CB15 Caulobacter crescentus NA1000 Clostridium lentocellum DSM 5427 Cellvibrio japonicus Ueda107 Chitinophaga pinensis DSM 2588 Chlorobium tepidum TLS Chlorobium phaeobacteroides DSM 266 Chlorobium limicola DSM 245 Chloroherpeton thalassium ATCC 35110 Chromohalobacter salexigens DSM 3043 Citrobacter rodentium ICC168 Colwellia psychrerythraea 34H Coxiella burnetii RSA 493 Coxiella burnetii Dugway 5J108-111 Cronobacter turicensis z3032 Cupriavidus metallidurans CH34 Cupriavidus taiwanensis LMG 19424 Cupriavidus necator N-1 Desulfobacterium autotrophicum HRM2 Desulfococcus oleovorans Hxd3 Desulfomicrobium baculatum DSM 4028 Desulfotalea psychrophila LSv54 Desulfovibrio vulgaris str. Hildenborough Desulfovibrio vulgaris DP4 Desulfovibrio magneticus RS-1 Desulfovibrio salexigens DSM 2638 Dichelobacter nodosus VCS1703A Dickeya dadantii Ech703 Dickeya zeae Ech1591 Dickeya dadantii Ech586 Dickeya dadantii 3937 Dinoroseobacter shibae DFL 12 Edwardsiella ictaluri 93-146 Ehrlichia ruminantium str. Welgevonden Ehrlichia chaffeensis str. Arkansas Enterobacter sp. 638 Enterobacter cloacae SCF1 Erwinia tasmaniensis Et1/99 Erwinia amylovora CFBP1430 Erwinia billingiae Eb661 Erythrobacter litoralis HTCC2594 Ferrimonas balearica DSM 9799 Fervidobacterium nodosum Rt17-B1 Francisella tularensis subsp. holarctica LVS Geobacter metallireducens GS-15 Geobacter uraniireducens Rf4 Geobacter lovleyi SZ Geobacter bemidjiensis Bem Geobacter sp. FRC-32 Geobacter sp. M18 Gloeobacter violaceus PCC 7421 Gluconacetobacter diazotrophicus PAl 5 Gluconobacter oxydans 621H Granulibacter bethesdensis CGDNIH1 Haemophilus parasuis SH0165 Haemophilus influenzae F3047 Hahella chejuensis KCTC 2396 Haliangium ochraceum DSM 14365 Halorhodospira halophila SL1 Halothermothrix orenii H 168 Halothiobacillus neapolitanus c2 Helicobacter acinonychis str. Sheeba Helicobacter mustelae 12198 Helicobacter pylori B8 Helicobacter felis ATCC 49179 Helicobacter bizzozeronii CIII-1 Herminiimonas arsenicoxydans Herpetosiphon aurantiacus DSM 785 Hydrogenobacter thermophilus TK-6 Idiomarina loihiensis L2TR Ilyobacter polytropus DSM 2926 Isosphaera pallida ATCC 43644 Jannaschia sp. CCS1 Janthinobacterium sp. Marseille Klebsiella pneumoniae 342 Kosmotoga olearia TBF 19.5.1 Lawsonia intracellularis PHE/MN1-00 Legionella pneumophila subsp. pneumophila str. Philadelphia 1 Legionella pneumophila str. Lens Legionella longbeachae NSW150 Leifsonia xyli subsp. xyli str. CTCB07 Leptothrix cholodnii SP-6 Magnetospirillum magneticum AMB-1 Maricaulis maris MCS10 Marinobacter aquaeolei VT8 Marinomonas mediterranea MMB-1 Marinomonas posidonica IVIA-Po-181 Mesoplasma florum L1 Methylibium petroleiphilum PM1 Methylobacillus flagellatus KT Methylobacterium chloromethanicum CM4 Methylobacterium nodulans ORS 2060 Methylobacterium extorquens AM1 Methylobacterium extorquens DM4 Methylocella silvestris BL2 Methylotenera mobilis JLW8 Methylovorus glucosetrophus SIP3-4 Mycoplasma genitalium G37 Mycoplasma pulmonis UAB CTIP Mycoplasma mycoides subsp. mycoides SC str. PG1 Mycoplasma mobile 163K Mycoplasma synoviae 53 Mycoplasma capricolum subsp. capricolum ATCC 27343 Mycoplasma agalactiae PG2 Mycoplasma arthritidis 158L3-1 Mycoplasma bovis PG45 Nautilia profundicola AmH Neisseria meningitidis alpha14 Neisseria lactamica 020-06 Neorickettsia sennetsu str. Miyayama Neorickettsia risticii str. Illinois Nitratiruptor sp. SB155-2 Nitrobacter winogradskyi Nb-255 Nitrobacter hamburgensis X14 Nitrosococcus oceani ATCC 19707 Nitrosococcus halophilus Nc4 Nitrosomonas eutropha C91 Nitrosospira multiformis ATCC 25196 Nostoc sp. PCC 7120 Bordetella bronchiseptica RB50 Geobacter sulfurreducens PCA Haemophilus ducreyi 35000HP Wigglesworthia glossinidia endosymbiont of Glossina brevipalpis Xanthomonas axonopodis pv. citri str. 306 Nitrosomonas europaea ATCC 19718 Mycoplasma gallisepticum str. R(low) Helicobacter hepaticus ATCC 51449 Chromobacterium violaceum ATCC 12472 Bdellovibrio bacteriovorus HD100 Sodalis glossinidius str. 'morsitans' Magnetococcus sp. MC-1 Candidatus Ruthia magnifica str. Cm (Calyptogena magnifica) Rickettsia rickettsii str. 'Sheila Smith' Sorangium cellulosum 'So ce 56' Opitutus terrae PB90-1 Elusimicrobium minutum Pei191 Alteromonas macleodii str. 'Deep ecotype' Thermodesulfovibrio yellowstonii DSM 11347 Dictyoglomus thermophilum H-6-12 Gemmatimonas aurantiaca T-27 Thermanaerovibrio acidaminovorans DSM 6589 Deferribacter desulfuricans SSM1 Denitrovibrio acetiphilus DSM 12809 Calditerrivibrio nitroreducens DSM 19672 Mycoplasma fermentans M64 Rhodobacter capsulatus SB1003 Orientia tsutsugamushi str. Boryong Orientia tsutsugamushi str. Ikeda Pantoea ananatis LMG 20103 Paracoccus denitrificans PD1222 Parvibaculum lavamentivorans DS-1 Pasteurella multocida subsp. multocida str. Pm70 Pectobacterium atrosepticum SCRI1043 Pectobacterium carotovorum subsp. carotovorum PC1 Pelobacter carbinolicus DSM 2380 Pelobacter propionicus DSM 2379 Chlorobium luteolum DSM 273 Pelodictyon phaeoclathratiforme BU-1 Persephonella marina EX-H1 Petrotoga mobilis SJ95 Phenylobacterium zucineum HLK1 Photobacterium profundum SS9 Photorhabdus luminescens subsp. laumondii TTO1 Photorhabdus asymbiotica subsp. asymbiotica ATCC 43949 Pirellula staleyi DSM 6068 Polaromonas sp. JS666 Polaromonas naphthalenivorans CJ2 Polynucleobacter necessarius subsp. asymbioticus QLW-P1DMWA-1 Prosthecochloris aestuarii DSM 271 Pseudoalteromonas haloplanktis TAC125 Pseudomonas syringae pv. tomato str. DC3000 Pseudomonas syringae pv. phaseolicola 1448A Pseudomonas syringae pv. syringae B728a Pseudomonas entomophila L48 Pseudomonas fulva 12-X Psychrobacter arcticus 273-4 Psychrobacter cryohalolentis K5 Psychromonas ingrahamii 37 Ralstonia solanacearum GMI1000 Rhizobium etli CFN 42 Rhizobium etli CIAT 652 Rhizobium leguminosarum bv. trifolii WSM1325 Rhodopseudomonas palustris CGA009 Rhodopseudomonas palustris HaA2 Rhodopseudomonas palustris BisB5 Rhodospirillum centenum SW Rhodothermus marinus DSM 4252 Rickettsia prowazekii str. Madrid E Rickettsia conorii str. Malish 7 Rickettsia typhi str. Wilmington Rickettsia felis URRWXCal2 Rickettsia bellii RML369-C Rickettsia canadensis str. McKiel Rickettsia akari str. Hartford Rickettsia massiliae MTU5 Rickettsia rickettsii str. Iowa Rickettsia africae ESF-5 Rickettsia peacockii str. Rustic Roseobacter denitrificans OCh 114 Roseobacter litoralis Och 149 Ruegeria pomeroyi DSS-3 Ruegeria sp. TM1040 Saccharophagus degradans 2-40 Salinibacter ruber DSM 13855 Salmonella enterica subsp. enterica serovar Paratyphi A str. Sebaldella termitidis ATCC 33386 Shewanella oneidensis MR-1 Shewanella sp. ANA-3 Shewanella amazonensis SB2B Shewanella sp. W3-18-1 Shewanella baltica OS155 Shewanella loihica PV-4 Shewanella sediminis HAW-EB3 Shewanella pealeana ATCC 700345 Shewanella baltica OS195 Shewanella halifaxensis HAW-EB4 Shewanella woodyi ATCC 51908 Shewanella piezotolerans WP3 Shewanella violacea DSS12 Shigella flexneri 2a str. 301 Shigella boydii Sb227 Shigella boydii CDC 3083-94 Sinorhizobium meliloti 1021 Sinorhizobium medicae WSM419 Sphingobium japonicum UT26S Sphingomonas wittichii RW1 Sphingopyxis alaskensis RB2256 Spirochaeta thermophila DSM 6192 Sulfurihydrogenibium azorense Az-Fu1 Sulfurimonas denitrificans DSM 1251 Sulfurimonas autotrophica DSM 16294 Sulfurovum sp. NBC37-1 Syntrophobacter fumaroxidans MPOB Syntrophus aciditrophicus SB Taylorella equigenitalis MCE9 Teredinibacter turnerae T7901 Thermocrinis albus DSM 14484 Thermosipho melanesiensis BI429 Thermosipho africanus TCF52B Thermotoga petrophila RKU-1 Thermotoga sp. RQ2 Thermotoga neapolitana DSM 4359 Thioalkalivibrio sp. K90mix Thiobacillus denitrificans ATCC 25259 Tolumonas auensis DSM 9187 Variovorax paradoxus EPS Verminephrobacter eiseniae EF01-2 Vibrio vulnificus CMCP6 Vibrio vulnificus YJ016 Vibrio splendidus LGP32 Waddlia chondrophila WSU 86-1044 Wolbachia endosymbiont strain TRS of Brugia malayi Wolbachia endosymbiont of Culex quinquefasciatus Pel Wolbachia sp. wRi Xanthobacter autotrophicus Py2 Xanthomonas oryzae pv. oryzae KACC10331 Xanthomonas campestris pv. vesicatoria str. 85-10 Xanthomonas oryzae pv. oryzae PXO99A Xenorhabdus bovienii SS-2004 Xenorhabdus nematophila ATCC 19061 Xylella fastidiosa 9a5c Xylella fastidiosa Temecula1 Xylella fastidiosa M23 Zymomonas mobilis subsp. pomaceae ATCC 29192 Neisseria meningitidis serogroup C Atlantibacter hermannii NBRC 105704 Klebsiella michiganensis KCTC 1686 Chania multitudinisentens RB-25 Hungatella hathewayi DSM 13479

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
MMDBr0023229	LPA(12:0/0:0)	PA(12:0/17:0cycw7)	1-acyl-sn-glycerol-3-phosphate acyltransferase	Acylation	PathBank	31602464
MMDBr0023230	Cytidine triphosphate	CDP-DG(12:0/17:0cycw7c)	Phosphatidate cytidylyltransferase	Transfer of a cytidylyl group	PathBank	31602464

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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for PA(12:0/17:0cycw7) (MMDBc0056865)

MOL for #<Metabolite:0x00005624ca119f28>

3D MOL for #<Metabolite:0x00005624ca119f28>

3D SDF for #<Metabolite:0x00005624ca119f28>

3D-SDF for #<Metabolite:0x00005624ca119f28>

PDB for #<Metabolite:0x00005624ca119f28>

3D PDB for #<Metabolite:0x00005624ca119f28>

SMILES for #<Metabolite:0x00005624ca119f28>

INCHI for #<Metabolite:0x00005624ca119f28>

Structure for #<Metabolite:0x00005624ca119f28>

3D Structure for #<Metabolite:0x00005624ca119f28>