NP-MRD: Showing NP-Card for 9-Octadecenoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester (NP0334855)

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Record Information

Version

2.0

Created at

2024-09-10 22:47:59 UTC

Updated at

2024-09-10 22:47:59 UTC

NP-MRD ID

NP0334855

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9-Octadecenoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester

Description

Based on a literature review very few articles have been published on 9-Octadecenoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester.

Structure

MOL SDF PDB SMILES InChI

Structure #1
  Mrv2104 05262301202D          

 48 47  0  0  0  0            999 V2000
  -14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9598    8.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9598    7.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2453    7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2453    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5309    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5309    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8164    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8164    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3874    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6730    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9585    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2440    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5296    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822    6.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322    6.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    6.8724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    6.0474    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 15  1  4  0  0  0
 18 16  1  4  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 38  1  0  0  0  0
 34 39  1  0  0  0  0
 35 37  1  0  0  0  0
 35 45  1  0  0  0  0
 36 37  1  0  0  0  0
 36 46  1  0  0  0  0
 37 47  1  0  0  0  0
 38 40  2  0  0  0  0
 38 45  1  0  0  0  0
 39 41  2  0  0  0  0
 39 47  1  0  0  0  0
 42 48  1  0  0  0  0
 43 48  1  0  0  0  0
 44 48  2  0  0  0  0
 46 48  1  0  0  0  0
M  END

Structure #1
  Mrv2104 05262301202D          

 48 47  0  0  0  0            999 V2000
  -14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9598    8.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9598    7.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2453    7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2453    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5309    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5309    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8164    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8164    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3874    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6730    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9585    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2440    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5296    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822    6.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322    6.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    6.8724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    6.0474    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 15  1  4  0  0  0
 18 16  1  4  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 38  1  0  0  0  0
 34 39  1  0  0  0  0
 35 37  1  0  0  0  0
 35 45  1  0  0  0  0
 36 37  1  0  0  0  0
 36 46  1  0  0  0  0
 37 47  1  0  0  0  0
 38 40  2  0  0  0  0
 38 45  1  0  0  0  0
 39 41  2  0  0  0  0
 39 47  1  0  0  0  0
 42 48  1  0  0  0  0
 43 48  1  0  0  0  0
 44 48  2  0  0  0  0
 46 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334855

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCCCCCCC=CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1/C39H73O8P/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/h17-20,37H,3-16,21-36H2,1-2H3,(H2,42,43,44)

> <INCHI_KEY>
MHUWZNTUIIFHAS-UHFFFAOYNA-N

> <FORMULA>
C39H73O8P

> <MOLECULAR_WEIGHT>
700.979

> <EXACT_MASS>
700.504306309

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
86.65951693614434

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2,3-bis(octadec-9-enoyloxy)propoxy]phosphonic acid

> <JCHEM_LOGP>
12.93395909733333

> <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>
-6.744159310865214

> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000003

> <JCHEM_REFRACTIVITY>
199.2090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2,3-bis(octadec-9-enoyloxy)propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0     -26.221   7.438   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.458  15.908   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -24.887   6.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.458  14.368   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -23.553   7.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.125  13.598   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -22.219   6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.125  12.058   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -20.886   7.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.791  11.288   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -19.552   6.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.791   9.748   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -18.218   7.438   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.457   8.978   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -16.885   6.668   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.457   7.438   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -15.551   7.438   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.124   6.668   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -14.217   6.668   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.790   7.438   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -12.884   7.438   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.456   6.668   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -11.550   6.668   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.123   7.438   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.216   7.438   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.789   6.668   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.883   6.668   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.455   7.438   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.549   7.438   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.122   6.668   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.215   6.668   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.788   7.438   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.882   7.438   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.454   6.668   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.881   6.668   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.453   8.978   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.453   7.438   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.548   6.668   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.121   7.438   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -3.548   5.128   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       3.121   8.978   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       3.327  11.288   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.247  11.288   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.787  12.828   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -2.214   7.438   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       1.787   9.748   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       1.787   6.668   0.000  0.00  0.00           O+0
HETATM   48  P   UNK     0       1.787  11.288   0.000  0.00  0.00           P+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                                                  
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                                             
MASTER        0    0    0    0    0    0    0    0   48    0   94    0
END

View in JSmol

Synonyms

Value	Source
9-Octadecenoate 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester	Generator

Chemical Formula

C₃₉H₇₃O₈P

Average Mass

700.9790 Da

Monoisotopic Mass

700.50431 Da

IUPAC Name

[2,3-bis(octadec-9-enoyloxy)propoxy]phosphonic acid

Traditional Name

2,3-bis(octadec-9-enoyloxy)propoxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCCCCCCC=CCCCCCCCC

InChI Identifier

InChI=1/C39H73O8P/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/h17-20,37H,3-16,21-36H2,1-2H3,(H2,42,43,44)

InChI Key

MHUWZNTUIIFHAS-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	12.93	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	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	38	ChemAxon
Refractivity	199.21 m³·mol⁻¹	ChemAxon
Polarizability	86.66 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 9-Octadecenoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester (NP0334855)

MOL for NP0334855 (9-Octadecenoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester)

3D MOL for NP0334855 (9-Octadecenoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester)

3D SDF for NP0334855 (9-Octadecenoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester)

3D-SDF for NP0334855 (9-Octadecenoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester)

PDB for NP0334855 (9-Octadecenoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester)

3D PDB for NP0334855 (9-Octadecenoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester)

SMILES for NP0334855 (9-Octadecenoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester)

INCHI for NP0334855 (9-Octadecenoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester)

Structure for NP0334855 (9-Octadecenoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester)

3D Structure for NP0334855 (9-Octadecenoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester)