MiMeDB: Showing metabocard for Distearoyl phosphatidate (MMDBc0030157)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:56:12 UTC

Update Date

2022-08-31 17:40:14 UTC

Metabolite ID

MMDBc0030157

Metabolite Identification

Common Name

Distearoyl phosphatidate

Description

Distearoyl phosphatidate is a member of the chemical class known as Fatty Acid Esters. These are carboxylic ester derivatives of a fatty acid. Phosphatidates are precursors for many phosphoglycerides found in animals, plants and microbes including L-1-phosphatidylserine, L-1-phosphatidyl-ethanolamine, and cardiolipin.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05301214482D          

 49 48  0  0  0  0            999 V2000
  -12.9789   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8854   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2645   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1710   -7.1447    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
   13.4565   -6.7322    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
   12.7420   -7.1447    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
   12.0275   -6.7322    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
   11.3131   -7.1447    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
   10.5986   -6.7322    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
    9.8841   -7.1447    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
    9.1697   -6.7322    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
    8.4552   -7.1447    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
    7.7407   -6.7322    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
    7.0262   -7.1447    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 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
 34 32  1  0  0  0  0
 37 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 33  1  0  0  0  0
 39 34  1  0  0  0  0
 40 38  2  0  0  0  0
 41 39  2  0  0  0  0
 45 35  1  0  0  0  0
 45 38  1  0  0  0  0
 46 36  1  0  0  0  0
 37 47  1  6  0  0  0
 47 39  1  0  0  0  0
 48 42  1  0  0  0  0
 48 43  1  0  0  0  0
 48 44  2  0  0  0  0
 48 46  1  0  0  0  0
 37 49  1  6  0  0  0
M  CHG  2  42  -1  43  -1
M  END


  Mrv0541 05301214482D          

 49 48  0  0  0  0            999 V2000
  -12.9789   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8854   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2645   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1710   -7.1447    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
   13.4565   -6.7322    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
   12.7420   -7.1447    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
   12.0275   -6.7322    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
   11.3131   -7.1447    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
   10.5986   -6.7322    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
    9.8841   -7.1447    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
    9.1697   -6.7322    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
    8.4552   -7.1447    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
    7.7407   -6.7322    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
    7.0262   -7.1447    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 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
 34 32  1  0  0  0  0
 37 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 33  1  0  0  0  0
 39 34  1  0  0  0  0
 40 38  2  0  0  0  0
 41 39  2  0  0  0  0
 45 35  1  0  0  0  0
 45 38  1  0  0  0  0
 46 36  1  0  0  0  0
 37 47  1  6  0  0  0
 47 39  1  0  0  0  0
 48 42  1  0  0  0  0
 48 43  1  0  0  0  0
 48 44  2  0  0  0  0
 48 46  1  0  0  0  0
 37 49  1  6  0  0  0
M  CHG  2  42  -1  43  -1
M  END
> <DATABASE_ID>
MMDBc0030157

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H77O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3,(H2,42,43,44)/p-2/t37-/m1/s1

> <INCHI_KEY>
YFWHNAWEOZTIPI-DIPNUNPCSA-L

> <FORMULA>
C39H75O8P

> <MOLECULAR_WEIGHT>
702.9818

> <EXACT_MASS>
702.519955888

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
87.41461912359853

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-(octadecanoyloxy)-3-(phosphonatooxy)propan-2-yl octadecanoate

> <ALOGPS_LOGP>
9.12

> <JCHEM_LOGP>
13.657802410666667

> <ALOGPS_LOGS>
-7.23

> <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>
194.73240000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.34e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-(octadecanoyloxy)-3-(phosphonatooxy)propan-2-yl octadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 30-MAY-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAY-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM   43  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM   44  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   48  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   49  H   UNK     0       0.000   0.000   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   34                                                       
CONECT   33   31   38                                                       
CONECT   34   32   39                                                       
CONECT   35   37   45                                                       
CONECT   36   37   46                                                       
CONECT   37   35   36   47   49                                             
CONECT   38   33   40   45                                                  
CONECT   39   34   41   47                                                  
CONECT   40   38                                                            
CONECT   41   39                                                            
CONECT   42   48                                                            
CONECT   43   48                                                            
CONECT   44   48                                                            
CONECT   45   35   38                                                       
CONECT   46   36   48                                                       
CONECT   47   37   39                                                       
CONECT   48   42   43   44   46                                             
CONECT   49   37                                                            
MASTER        0    0    0    0    0    0    0    0   49    0   96    0
END

Synonyms

Value	Source
(2R)-2,3-Bis(stearoyloxy)propyl phosphate	ChEBI
1,2-Dioctadecanoyl-sn-glycero-3-phosphate	ChEBI
1,2-Distearoyl-sn-glycerol-3-phosphate(2-)	ChEBI
(2R)-2,3-Bis(stearoyloxy)propyl phosphoric acid	Generator
1,2-Dioctadecanoyl-sn-glycero-3-phosphoric acid	Generator
1,2-Distearoyl-sn-glycerol-3-phosphoric acid(2-)	Generator
Distearoyl phosphatidic acid	Generator
1,2-Dioctadecanoyl-sn-glycerol-3-phosphoric acid(2-)	Generator

Molecular Formula

C₃₉H₇₅O₈P

Average Mass

702.9818

Monoisotopic Mass

702.519955888

IUPAC Name

(2R)-1-(octadecanoyloxy)-3-(phosphonatooxy)propan-2-yl octadecanoate

Traditional Name

(2R)-1-(octadecanoyloxy)-3-(phosphonatooxy)propan-2-yl octadecanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C39H77O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3,(H2,42,43,44)/p-2/t37-/m1/s1

InChI Key

YFWHNAWEOZTIPI-DIPNUNPCSA-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-octadecanoyl-sn-glycero-3-phosphate(2-) (CHEBI:82921 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	4.3e-05 g/L	ALOGPS
logP	9.12	ALOGPS
logP	13.66	ChemAxon
logS	-7.2	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	0	ChemAxon
Polar Surface Area	125.02 Å²	ChemAxon
Rotatable Bond Count	40	ChemAxon
Refractivity	194.73 m³·mol⁻¹	ChemAxon
Polarizability	87.41 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	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0030001900-710625de9f2f9caad006	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fbl-3490005300-6958479818de104a8777	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004r-3492100000-84ecb1b1ffd6fc00da40	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ue9-0090000800-f53f56058009b29ccabc	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0090000100-6bf65f2143a90e870f09	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00m0-4190000000-d40bfbcc1081421aca17	2015-09-15	View Spectrum
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

Not Available

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
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	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

CPD0-1423

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25200924

PDB ID

Not Available

ChEBI ID

82921

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Keseler IM, Collado-Vides J, Santos-Zavaleta A, Peralta-Gil M, Gama-Castro S, Muniz-Rascado L, Bonavides-Martinez C, Paley S, Krummenacker M, Altman T, Kaipa P, Spaulding A, Pacheco J, Latendresse M, Fulcher C, Sarker M, Shearer AG, Mackie A, Paulsen I, Gunsalus RP, Karp PD: EcoCyc: a comprehensive database of Escherichia coli biology. Nucleic Acids Res. 2011 Jan;39(Database issue):D583-90. doi: 10.1093/nar/gkq1143. Epub 2010 Nov 21. [PubMed:21097882 ]

Showing metabocard for Distearoyl phosphatidate (MMDBc0030157)

MOL for #<Metabolite:0x00007f46dc01db58>

3D MOL for #<Metabolite:0x00007f46dc01db58>

3D SDF for #<Metabolite:0x00007f46dc01db58>

3D-SDF for #<Metabolite:0x00007f46dc01db58>

PDB for #<Metabolite:0x00007f46dc01db58>

3D PDB for #<Metabolite:0x00007f46dc01db58>

SMILES for #<Metabolite:0x00007f46dc01db58>

INCHI for #<Metabolite:0x00007f46dc01db58>

Structure for #<Metabolite:0x00007f46dc01db58>

3D Structure for #<Metabolite:0x00007f46dc01db58>