MiMeDB: Showing metabocard for 1-heptadecanoyl-2-tetradecanoyl-sn-glycero-3-phosphate (MMDBc0055110)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 19:43:41 UTC

Update Date

2022-08-12 20:09:14 UTC

Metabolite ID

MMDBc0055110

Metabolite Identification

Common Name

1-heptadecanoyl-2-tetradecanoyl-sn-glycero-3-phosphate

Description

1-heptadecanoyl-2-myristoyl-sn-glycero-3-phosphate(2-), also known as PA(17:0/14:0)(2-), 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. Based on a literature review very few articles have been published on 1-heptadecanoyl-2-myristoyl-sn-glycero-3-phosphate(2-).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172221432D          

 44 43  0  0  1  0            999 V2000
  -12.2645   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0275   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5500   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3131   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8355   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5986   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1211   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8841   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4066   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1697   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6921   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9776   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7407   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2632   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5487   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8342   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0262   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1198   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4053   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3118   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6908   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5973   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9763   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8828   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2619   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1684   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5474   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4539   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3105   -7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3105   -7.1447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8329   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8329   -5.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394   -7.9697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999   -9.2072    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8499   -9.2072    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0249  -10.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185   -7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249   -8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249   -6.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249   -9.2072    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960   -7.5572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 32 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 28  1  0  0  0  0
 34 29  1  0  0  0  0
 35 33  2  0  0  0  0
 36 34  2  0  0  0  0
 40 30  1  0  0  0  0
 40 33  1  0  0  0  0
 41 31  1  0  0  0  0
 32 42  1  6  0  0  0
 42 34  1  0  0  0  0
 43 37  1  0  0  0  0
 43 38  1  0  0  0  0
 43 39  2  0  0  0  0
 43 41  1  0  0  0  0
 32 44  1  6  0  0  0
M  CHG  2  37  -1  38  -1
M  END


  Mrv1652306172221432D          

 44 43  0  0  1  0            999 V2000
  -12.2645   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0275   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5500   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3131   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8355   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5986   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1211   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8841   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4066   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1697   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6921   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9776   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7407   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2632   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5487   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8342   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0262   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1198   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4053   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3118   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6908   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5973   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9763   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8828   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2619   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1684   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5474   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4539   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3105   -7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3105   -7.1447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8329   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8329   -5.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394   -7.9697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999   -9.2072    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8499   -9.2072    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0249  -10.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185   -7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249   -8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249   -6.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249   -9.2072    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960   -7.5572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 32 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 28  1  0  0  0  0
 34 29  1  0  0  0  0
 35 33  2  0  0  0  0
 36 34  2  0  0  0  0
 40 30  1  0  0  0  0
 40 33  1  0  0  0  0
 41 31  1  0  0  0  0
 32 42  1  6  0  0  0
 42 34  1  0  0  0  0
 43 37  1  0  0  0  0
 43 38  1  0  0  0  0
 43 39  2  0  0  0  0
 43 41  1  0  0  0  0
 32 44  1  6  0  0  0
M  CHG  2  37  -1  38  -1
M  END
> <DATABASE_ID>
MMDBc0055110

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCCC)(COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C34H67O8P/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-28-33(35)40-30-32(31-41-43(37,38)39)42-34(36)29-27-25-23-21-18-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H2,37,38,39)/p-2/t32-/m1/s1

> <INCHI_KEY>
SILURWCVERGITL-JGCGQSQUSA-L

> <FORMULA>
C34H65O8P

> <MOLECULAR_WEIGHT>
632.861

> <EXACT_MASS>
632.442803211

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
77.31280039489694

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-(phosphonooxy)-2-(tetradecanoyloxy)propyl heptadecanoate

> <JCHEM_LOGP>
11.434959085666666

> <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>
-6.744159310865148

> <JCHEM_POLAR_SURFACE_AREA>
125.02000000000002

> <JCHEM_REFRACTIVITY>
171.72740000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(phosphonooxy)-2-(tetradecanoyloxy)propyl heptadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0     -22.894 -12.567   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.451 -12.567   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -21.560 -13.337   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.118 -13.337   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -20.226 -12.567   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.784 -12.567   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -18.893 -13.337   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.450 -13.337   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -17.559 -12.567   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.117 -12.567   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -16.225 -13.337   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.783 -13.337   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -14.892 -12.567   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.449 -12.567   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -13.558 -13.337   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -12.224 -12.567   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.891 -13.337   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.116 -13.337   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.557 -12.567   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.223 -13.337   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.782 -12.567   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.890 -12.567   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.448 -13.337   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.556 -13.337   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.115 -12.567   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.222 -12.567   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.781 -13.337   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.888 -13.337   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.447 -12.567   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.113 -12.567   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.446 -14.877   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.446 -13.337   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.555 -12.567   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.114 -13.337   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.555 -11.027   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       5.114 -14.877   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       2.240 -17.187   0.000  0.00  0.00           O-1
HETATM   38  O   UNK     0       5.320 -17.187   0.000  0.00  0.00           O-1
HETATM   39  O   UNK     0       3.780 -18.727   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -0.221 -13.337   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       3.780 -15.647   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       3.780 -12.567   0.000  0.00  0.00           O+0
HETATM   43  P   UNK     0       3.780 -17.187   0.000  0.00  0.00           P+0
HETATM   44  H   UNK     0       1.113 -14.107   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   18                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   19                                                       
CONECT   18   14   21                                                       
CONECT   19   17   20                                                       
CONECT   20   19   22                                                       
CONECT   21   18   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   33                                                       
CONECT   29   27   34                                                       
CONECT   30   32   40                                                       
CONECT   31   32   41                                                       
CONECT   32   30   31   42   44                                             
CONECT   33   28   35   40                                                  
CONECT   34   29   36   42                                                  
CONECT   35   33                                                            
CONECT   36   34                                                            
CONECT   37   43                                                            
CONECT   38   43                                                            
CONECT   39   43                                                            
CONECT   40   30   33                                                       
CONECT   41   31   43                                                       
CONECT   42   32   34                                                       
CONECT   43   37   38   39   41                                             
CONECT   44   32                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   86    0
END

Synonyms

Value	Source
1-Heptadecanoyl-2-tetradecanoyl-sn-glycero-3-phosphate	ChEBI
PA(17:0/14:0)(2-)	ChEBI
1-Heptadecanoyl-2-tetradecanoyl-sn-glycero-3-phosphoric acid	Generator
1-Heptadecanoyl-2-myristoyl-sn-glycero-3-phosphoric acid(2-)	Generator

Molecular Formula

C₃₄H₆₅O₈P

Average Mass

632.861

Monoisotopic Mass

632.442803211

IUPAC Name

(2R)-3-(phosphonooxy)-2-(tetradecanoyloxy)propyl heptadecanoate

Traditional Name

(2R)-3-(phosphonooxy)-2-(tetradecanoyloxy)propyl heptadecanoate

CAS Registry Number

Not Available

SMILES

[H][C@@](COC(=O)CCCCCCCCCCCCCCCC)(COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCC

InChI Identifier

InChI=1S/C34H67O8P/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-28-33(35)40-30-32(31-41-43(37,38)39)42-34(36)29-27-25-23-21-18-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H2,37,38,39)/p-2/t32-/m1/s1

InChI Key

SILURWCVERGITL-JGCGQSQUSA-L

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
Dicarboxylic acid or derivatives
Fatty acyl
Organic phosphoric acid derivative
Alkyl phosphate
Phosphoric acid ester
Carboxylic acid ester
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Organic anion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

1,2-diacyl-sn-glycerol 3-phosphate(2-) (CHEBI:84428 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	11.43	ChemAxon
pKa (Strongest Acidic)	1.32	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	125.02 Å²	ChemAxon
Rotatable Bond Count	35	ChemAxon
Refractivity	171.73 m³·mol⁻¹	ChemAxon
Polarizability	77.31 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

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

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

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

34999439

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86583405

PDB ID

Not Available

ChEBI ID

84428

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for 1-heptadecanoyl-2-tetradecanoyl-sn-glycero-3-phosphate (MMDBc0055110)

MOL for #<Metabolite:0x00007fdb3c85bd20>

3D MOL for #<Metabolite:0x00007fdb3c85bd20>

3D SDF for #<Metabolite:0x00007fdb3c85bd20>

3D-SDF for #<Metabolite:0x00007fdb3c85bd20>

PDB for #<Metabolite:0x00007fdb3c85bd20>

3D PDB for #<Metabolite:0x00007fdb3c85bd20>

SMILES for #<Metabolite:0x00007fdb3c85bd20>

INCHI for #<Metabolite:0x00007fdb3c85bd20>

Structure for #<Metabolite:0x00007fdb3c85bd20>

3D Structure for #<Metabolite:0x00007fdb3c85bd20>