MiMeDB: Showing metabocard for 1-heptadecanoyl-2-dodecanoyl-sn-glycero-3-phosphate (MMDBc0055107)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2022-06-17 19:43:38 UTC

Update Date

2025-10-07 16:08:56 UTC

Metabolite ID

MMDBc0055107

Metabolite Identification

Common Name

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

Description

1-heptadecanoyl-2-dodecanoyl-sn-glycero-3-phosphate is a glycerophospholipid, a class of compounds that are key components of cellular membranes. There is limited literature available on this metabolite, indicating that further research may be needed to fully understand its biological significance and functions.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172221432D          

 42 41  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
   10.5986   -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
    9.8841   -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
    9.1697   -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
    8.4552   -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
    7.7407   -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
    7.0262   -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
   -7.2632   -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
   -5.1198   -6.7322    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
   -4.4053   -7.1447    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 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  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
 30 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 26  1  0  0  0  0
 32 27  1  0  0  0  0
 33 31  2  0  0  0  0
 34 32  2  0  0  0  0
 38 28  1  0  0  0  0
 38 31  1  0  0  0  0
 39 29  1  0  0  0  0
 30 40  1  6  0  0  0
 40 32  1  0  0  0  0
 41 35  1  0  0  0  0
 41 36  1  0  0  0  0
 41 37  2  0  0  0  0
 41 39  1  0  0  0  0
 30 42  1  6  0  0  0
M  CHG  2  35  -1  36  -1
M  END


  Mrv1652306172221432D          

 42 41  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
   10.5986   -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
    9.8841   -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
    9.1697   -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
    8.4552   -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
    7.7407   -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
    7.0262   -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
   -7.2632   -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
   -5.1198   -6.7322    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
   -4.4053   -7.1447    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 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  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
 30 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 26  1  0  0  0  0
 32 27  1  0  0  0  0
 33 31  2  0  0  0  0
 34 32  2  0  0  0  0
 38 28  1  0  0  0  0
 38 31  1  0  0  0  0
 39 29  1  0  0  0  0
 30 40  1  6  0  0  0
 40 32  1  0  0  0  0
 41 35  1  0  0  0  0
 41 36  1  0  0  0  0
 41 37  2  0  0  0  0
 41 39  1  0  0  0  0
 30 42  1  6  0  0  0
M  CHG  2  35  -1  36  -1
M  END
> <DATABASE_ID>
MMDBc0055107

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H63O8P/c1-3-5-7-9-11-13-14-15-16-17-19-20-22-24-26-31(33)38-28-30(29-39-41(35,36)37)40-32(34)27-25-23-21-18-12-10-8-6-4-2/h30H,3-29H2,1-2H3,(H2,35,36,37)/p-2/t30-/m1/s1

> <INCHI_KEY>
DFLKNYVXFOLAJS-SSEXGKCCSA-L

> <FORMULA>
C32H61O8P

> <MOLECULAR_WEIGHT>
604.807

> <EXACT_MASS>
604.411503082

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
73.06204357564606

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
10.545821755666665

> <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>
162.52540000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(dodecanoyloxy)-3-(phosphonooxy)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      19.784 -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      18.450 -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      17.117 -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      15.783 -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      14.449 -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      13.116 -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     -13.558 -13.337   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.224 -12.567   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.891 -13.337   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.557 -12.567   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.782 -12.567   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.223 -13.337   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.890 -12.567   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.448 -13.337   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.556 -13.337   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.115 -12.567   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.222 -12.567   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.781 -13.337   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.888 -13.337   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.447 -12.567   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.113 -12.567   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.446 -14.877   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.446 -13.337   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.555 -12.567   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.114 -13.337   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.555 -11.027   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.114 -14.877   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.240 -17.187   0.000  0.00  0.00           O-1
HETATM   36  O   UNK     0       5.320 -17.187   0.000  0.00  0.00           O-1
HETATM   37  O   UNK     0       3.780 -18.727   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -0.221 -13.337   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       3.780 -15.647   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       3.780 -12.567   0.000  0.00  0.00           O+0
HETATM   41  P   UNK     0       3.780 -17.187   0.000  0.00  0.00           P+0
HETATM   42  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   18                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   19                                                       
CONECT   18   12   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   31                                                       
CONECT   27   25   32                                                       
CONECT   28   30   38                                                       
CONECT   29   30   39                                                       
CONECT   30   28   29   40   42                                             
CONECT   31   26   33   38                                                  
CONECT   32   27   34   40                                                  
CONECT   33   31                                                            
CONECT   34   32                                                            
CONECT   35   41                                                            
CONECT   36   41                                                            
CONECT   37   41                                                            
CONECT   38   28   31                                                       
CONECT   39   29   41                                                       
CONECT   40   30   32                                                       
CONECT   41   35   36   37   39                                             
CONECT   42   30                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   82    0
END

Synonyms

Value	Source
1-Heptadecanoyl-2-dodecanoyl-sn-glycero-3-phosphate	ChEBI
PA (17:0/12:0)(2-)	ChEBI
1-Heptadecanoyl-2-dodecanoyl-sn-glycero-3-phosphoric acid	Generator
1-Heptadecanoyl-2-lauroyl-sn-glycero-3-phosphoric acid(2-)	Generator

Molecular Formula

C₃₂H₆₁O₈P

Average Mass

604.807

Monoisotopic Mass

604.411503082

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C32H63O8P/c1-3-5-7-9-11-13-14-15-16-17-19-20-22-24-26-31(33)38-28-30(29-39-41(35,36)37)40-32(34)27-25-23-21-18-12-10-8-6-4-2/h30H,3-29H2,1-2H3,(H2,35,36,37)/p-2/t30-/m1/s1

InChI Key

DFLKNYVXFOLAJS-SSEXGKCCSA-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-acyl-2-dodecanoyl-sn-glycero-3-phosphate(2-) (CHEBI:84427 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	10.55	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	33	ChemAxon
Refractivity	162.53 m³·mol⁻¹	ChemAxon
Polarizability	73.06 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	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 (void)	2025-10-24	190.4
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-24	58.8
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-24	986.2
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	1738.8
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	1752.4
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-24	850.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	5150.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	122.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	368.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	1235.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	880.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	364.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	371.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	8.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (void)	2025-10-24	888.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	990.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	738.0
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	2946.0
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	3412.4

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
MMDBr0038988	1-heptadecanoyl-2-dodecanoyl-sn-glycero-3-phosphate	1-heptadecanoyl-sn-glycero-3-phosphate	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880

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

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

34999438

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86583404

PDB ID

Not Available

ChEBI ID

84427

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

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-dodecanoyl-sn-glycero-3-phosphate (MMDBc0055107)

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