MiMeDB: Showing metabocard for 1-heptadecanoyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphate (MMDBc0055106)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 19:43:36 UTC

Update Date

2022-08-12 20:09:14 UTC

MiMeDB ID

MMDBc0055106

Metabolite Identification

Common Name

1-heptadecanoyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphate

Description

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172221432D          

 50 49  0  0  1  0            999 V2000
   11.7256    1.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0111    1.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0111    2.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2966    3.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2966    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7086    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822    4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9941    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822    5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2796    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8677    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5651    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8677    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8507    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1532    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1362    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4387    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4217    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7243    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7073    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0098    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2953    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2783    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5809    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8494    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085    6.8427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1349    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480    8.9052    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8980    8.9052    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7230    9.7302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230    8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230    6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230    8.9052    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822    6.8427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1532    7.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940    7.2552    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
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 13 11  1  0  0  0  0
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 17 15  1  0  0  0  0
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 19 17  2  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
 48 17  1  0  0  0  0
 49 19  1  0  0  0  0
 36 50  1  1  0  0  0
M  CHG  2  41  -1  42  -1
M  END


  Mrv1652306172221432D          

 50 49  0  0  1  0            999 V2000
   11.7256    1.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0111    1.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0111    2.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2966    3.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2966    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7086    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822    4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9941    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822    5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2796    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8677    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5651    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8677    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8507    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1532    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1362    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4387    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4217    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7243    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7073    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0098    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2953    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2783    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5809    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8494    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085    6.8427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1349    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480    8.9052    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8980    8.9052    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7230    9.7302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230    8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230    6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230    8.9052    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822    6.8427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1532    7.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940    7.2552    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  2  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
 48 17  1  0  0  0  0
 49 19  1  0  0  0  0
 36 50  1  1  0  0  0
M  CHG  2  41  -1  42  -1
M  END
> <DATABASE_ID>
MMDBc0055106

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCCC)COP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H73O8P/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/h17,19,36H,3-16,18,20-35H2,1-2H3,(H2,41,42,43)/p-2/b19-17-/t36-/m1/s1

> <INCHI_KEY>
NSSGSPXMZNTFGQ-QJEXQQAGSA-L

> <FORMULA>
C38H71O8P

> <MOLECULAR_WEIGHT>
686.953

> <EXACT_MASS>
686.489753404

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
84.46279864393628

> <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 (9Z)-octadec-9-enoate

> <JCHEM_LOGP>
12.851312088999997

> <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>
-6.744159310865181

> <JCHEM_POLAR_SURFACE_AREA>
125.02000000000002

> <JCHEM_REFRACTIVITY>
191.24800000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-(heptadecanoyloxy)-3-(phosphonooxy)propan-2-yl (9Z)-octadec-9-enoate

> <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      21.888   2.763   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -23.457  12.003   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.554   3.533   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -22.124  12.773   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.554   5.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -20.790  12.003   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.220   5.843   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -19.456  12.773   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.220   7.383   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -18.123  12.003   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.887   8.153   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -16.789  12.773   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.887   9.693   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -15.455  12.003   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.553  10.463   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -14.122  12.773   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.553  12.003   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -12.788  12.003   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.219  12.773   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -11.454  12.773   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.886  12.003   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -10.121  12.003   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.552  12.773   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.787  12.773   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.218  12.003   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.453  12.003   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.885  12.773   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.120  12.773   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.551  12.003   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.786  12.003   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.217  12.773   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.452  12.773   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.884  12.003   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.549  12.003   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.883  14.313   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.883  12.773   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.118  12.003   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.550  12.773   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.118  10.463   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       4.550  14.313   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       4.756  16.623   0.000  0.00  0.00           O-1
HETATM   42  O   UNK     0       1.676  16.623   0.000  0.00  0.00           O-1
HETATM   43  O   UNK     0       3.216  18.163   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -0.785  12.773   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       3.216  15.083   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       3.216  12.003   0.000  0.00  0.00           O+0
HETATM   47  P   UNK     0       3.216  16.623   0.000  0.00  0.00           P+0
HETATM   48  H   UNK     0      17.887  12.773   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0      15.219  14.313   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.549  13.543   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   48                                                  
CONECT   18   16   20                                                       
CONECT   19   17   21   49                                                  
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   50                                             
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   17                                                            
CONECT   49   19                                                            
CONECT   50   36                                                            
MASTER        0    0    0    0    0    0    0    0   50    0   98    0
END

Synonyms

Not Available

Chemical Formula

C₃₈H₇₁O₈P

Average Molecular Weight

686.953

Monoisotopic Molecular Weight

686.489753404

IUPAC Name

(2R)-1-(heptadecanoyloxy)-3-(phosphonooxy)propan-2-yl (9Z)-octadec-9-enoate

Traditional Name

(2R)-1-(heptadecanoyloxy)-3-(phosphonooxy)propan-2-yl (9Z)-octadec-9-enoate

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCCC)COP([O-])([O-])=O

InChI Identifier

InChI=1S/C38H73O8P/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/h17,19,36H,3-16,18,20-35H2,1-2H3,(H2,41,42,43)/p-2/b19-17-/t36-/m1/s1

InChI Key

NSSGSPXMZNTFGQ-QJEXQQAGSA-L

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	12.85	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	38	ChemAxon
Refractivity	191.25 m³·mol⁻¹	ChemAxon
Polarizability	84.46 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
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	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

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

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

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

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-(9Z)-octadecenoyl-sn-glycero-3-phosphate (MMDBc0055106)

MOL for #<Metabolite:0x000055b76dd087a0>

3D MOL for #<Metabolite:0x000055b76dd087a0>

3D SDF for #<Metabolite:0x000055b76dd087a0>

3D-SDF for #<Metabolite:0x000055b76dd087a0>

PDB for #<Metabolite:0x000055b76dd087a0>

3D PDB for #<Metabolite:0x000055b76dd087a0>

SMILES for #<Metabolite:0x000055b76dd087a0>

INCHI for #<Metabolite:0x000055b76dd087a0>

Structure for #<Metabolite:0x000055b76dd087a0>

3D Structure for #<Metabolite:0x000055b76dd087a0>