MiMeDB: Showing metabocard for 1-heptadecanoyl-2-octadecanoyl-sn-glycero-3-phosphate (MMDBc0055109)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 19:43:40 UTC

Update Date

2022-08-12 20:09:14 UTC

Metabolite ID

MMDBc0055109

Metabolite Identification

Common Name

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

Description

1-heptadecanoyl-2-stearoyl-sn-glycero-3-phosphate(2-), also known as PA(17:0/18:0)(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-stearoyl-sn-glycero-3-phosphate(2-).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172221432D          

 48 47  0  0  1  0            999 V2000
   10.0105   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1604   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4460   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7315   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1539   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0170   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8684   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3025   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5829   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5881   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2974   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8736   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0118   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1591   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7263   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4447   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4408   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7302   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1552   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0157   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8697   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3012   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5842   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5868   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2987   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8723   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0131   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1578   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7276   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4434   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4421   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2999   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5855   -6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5855   -5.7158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.7289   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1565   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7289   -4.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1565   -6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460   -7.7783    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   23.6960   -7.7783    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   22.8710   -8.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0144   -5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8710   -6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8710   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8710   -7.7783    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.2999   -6.1283    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 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  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
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 32  1  0  0  0  0
 38 33  1  0  0  0  0
 39 37  2  0  0  0  0
 40 38  2  0  0  0  0
 44 34  1  0  0  0  0
 44 37  1  0  0  0  0
 45 35  1  0  0  0  0
 36 46  1  1  0  0  0
 46 38  1  0  0  0  0
 47 41  1  0  0  0  0
 47 42  1  0  0  0  0
 47 43  2  0  0  0  0
 47 45  1  0  0  0  0
 36 48  1  1  0  0  0
M  CHG  2  41  -1  42  -1
M  END


  Mrv1652306172221432D          

 48 47  0  0  1  0            999 V2000
   10.0105   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1604   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4460   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7315   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1539   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0170   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8684   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3025   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5829   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5881   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2974   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8736   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0118   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1591   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7263   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4447   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4408   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7302   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1552   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0157   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8697   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3012   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5842   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5868   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2987   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8723   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0131   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1578   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7276   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4434   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4421   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2999   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5855   -6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5855   -5.7158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.7289   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1565   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7289   -4.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1565   -6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460   -7.7783    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   23.6960   -7.7783    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   22.8710   -8.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0144   -5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8710   -6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8710   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8710   -7.7783    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.2999   -6.1283    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 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  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
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 32  1  0  0  0  0
 38 33  1  0  0  0  0
 39 37  2  0  0  0  0
 40 38  2  0  0  0  0
 44 34  1  0  0  0  0
 44 37  1  0  0  0  0
 45 35  1  0  0  0  0
 36 46  1  1  0  0  0
 46 38  1  0  0  0  0
 47 41  1  0  0  0  0
 47 42  1  0  0  0  0
 47 43  2  0  0  0  0
 47 45  1  0  0  0  0
 36 48  1  1  0  0  0
M  CHG  2  41  -1  42  -1
M  END
> <DATABASE_ID>
MMDBc0055109

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H75O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43)34-44-37(39)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36H,3-35H2,1-2H3,(H2,41,42,43)/p-2/t36-/m1/s1

> <INCHI_KEY>
VEIHRUNGGHIRIO-PSXMRANNSA-L

> <FORMULA>
C38H73O8P

> <MOLECULAR_WEIGHT>
688.969

> <EXACT_MASS>
688.505403468

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
85.8682049237993

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-(heptadecanoyloxy)-3-(phosphonooxy)propan-2-yl octadecanoate

> <JCHEM_LOGP>
13.213233745666667

> <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>
190.13140000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-(heptadecanoyloxy)-3-(phosphonooxy)propan-2-yl octadecanoate

> <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      18.686  -9.899   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      69.366  -9.899   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.020 -10.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      68.032 -10.669   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.354  -9.899   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      66.699  -9.899   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.687 -10.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      65.365 -10.669   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.021  -9.899   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      64.031  -9.899   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.355 -10.669   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      62.698 -10.669   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.688  -9.899   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      61.364  -9.899   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.022 -10.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      60.030 -10.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.356  -9.899   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      58.697  -9.899   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.689 -10.669   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      57.363 -10.669   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      32.023  -9.899   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      56.029  -9.899   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      33.357 -10.669   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      54.696 -10.669   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      34.690  -9.899   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      53.362  -9.899   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      36.024 -10.669   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      52.028 -10.669   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      37.358  -9.899   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      50.695  -9.899   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      38.692 -10.669   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      49.361 -10.669   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      40.025  -9.899   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      45.360  -9.899   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      44.026 -12.209   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      44.026 -10.669   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      48.027  -9.899   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      41.359 -10.669   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      48.027  -8.359   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      41.359 -12.209   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      41.153 -14.519   0.000  0.00  0.00           O-1
HETATM   42  O   UNK     0      44.233 -14.519   0.000  0.00  0.00           O-1
HETATM   43  O   UNK     0      42.693 -16.059   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      46.694 -10.669   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      42.693 -12.979   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      42.693  -9.899   0.000  0.00  0.00           O+0
HETATM   47  P   UNK     0      42.693 -14.519   0.000  0.00  0.00           P+0
HETATM   48  H   UNK     0      45.360 -11.439   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   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   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   30                                                       
CONECT   29   27   31                                                       
CONECT   30   28   32                                                       
CONECT   31   29   33                                                       
CONECT   32   30   37                                                       
CONECT   33   31   38                                                       
CONECT   34   36   44                                                       
CONECT   35   36   45                                                       
CONECT   36   34   35   46   48                                             
CONECT   37   32   39   44                                                  
CONECT   38   33   40   46                                                  
CONECT   39   37                                                            
CONECT   40   38                                                            
CONECT   41   47                                                            
CONECT   42   47                                                            
CONECT   43   47                                                            
CONECT   44   34   37                                                       
CONECT   45   35   47                                                       
CONECT   46   36   38                                                       
CONECT   47   41   42   43   45                                             
CONECT   48   36                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   94    0
END

Synonyms

Value	Source
1-Heptadecanoyl-2-octadecanoyl-sn-glycero-3-phosphate	ChEBI
PA(17:0/18:0)(2-)	ChEBI
1-Heptadecanoyl-2-octadecanoyl-sn-glycero-3-phosphoric acid	Generator
1-Heptadecanoyl-2-stearoyl-sn-glycero-3-phosphoric acid(2-)	Generator

Molecular Formula

C₃₈H₇₃O₈P

Average Mass

688.969

Monoisotopic Mass

688.505403468

IUPAC Name

(2R)-1-(heptadecanoyloxy)-3-(phosphonooxy)propan-2-yl octadecanoate

Traditional Name

(2R)-1-(heptadecanoyloxy)-3-(phosphonooxy)propan-2-yl octadecanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C38H75O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43)34-44-37(39)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36H,3-35H2,1-2H3,(H2,41,42,43)/p-2/t36-/m1/s1

InChI Key

VEIHRUNGGHIRIO-PSXMRANNSA-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:84429 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	13.21	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	39	ChemAxon
Refractivity	190.13 m³·mol⁻¹	ChemAxon
Polarizability	85.87 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)	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-18	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1

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

34999440

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86583406

PDB ID

Not Available

ChEBI ID

84429

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-octadecanoyl-sn-glycero-3-phosphate (MMDBc0055109)

MOL for #<Metabolite:0x00007fdb0e1c6268>

3D MOL for #<Metabolite:0x00007fdb0e1c6268>

3D SDF for #<Metabolite:0x00007fdb0e1c6268>

3D-SDF for #<Metabolite:0x00007fdb0e1c6268>

PDB for #<Metabolite:0x00007fdb0e1c6268>

3D PDB for #<Metabolite:0x00007fdb0e1c6268>

SMILES for #<Metabolite:0x00007fdb0e1c6268>

INCHI for #<Metabolite:0x00007fdb0e1c6268>

Structure for #<Metabolite:0x00007fdb0e1c6268>

3D Structure for #<Metabolite:0x00007fdb0e1c6268>