Mrv1572004261609142D          

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   31.5256    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5256    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8111    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8111    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0966    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.3822    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.6677    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9532    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2387    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5243    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8098    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0953    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8710    2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.9519    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   30.0966    4.1763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.3822    6.2388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    6.2388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    4.1763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
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  9  7  1  0  0  0  0
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 51 15  1  0  0  0  0
 52 32  1  0  0  0  0
 53 35  1  0  0  0  0
M  CHG  2  41   1  44  -1
M  END
> <DATABASE_ID>
CHEM037252

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCC)=C(\[H])CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)O\C([H])=C(/[H])CCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C40H78NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-35-45-39(38-48-49(43,44)47-36-34-41(3,4)5)37-46-40(42)33-31-29-27-25-23-17-15-13-11-9-7-2/h13,15,32,35,39H,6-12,14,16-31,33-34,36-38H2,1-5H3/b15-13+,35-32+

> <INCHI_KEY>
KSNPZAABSICMCR-DBEBOYBXSA-N

> <FORMULA>
C40H78NO7P

> <MOLECULAR_WEIGHT>
716.038

> <EXACT_MASS>
715.551590854

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
90.07778393818776

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl[2-({2-[(1E)-octadec-1-en-1-yloxy]-3-[(9E)-tetradec-9-enoyloxy]propyl phosphonato}oxy)ethyl]azanium

> <ALOGPS_LOGP>
5.65

> <JCHEM_LOGP>
8.144649363528256

> <ALOGPS_LOGS>
-7.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550787802405306

> <JCHEM_PKA_STRONGEST_BASIC>
-4.757862141822196

> <JCHEM_POLAR_SURFACE_AREA>
94.12000000000002

> <JCHEM_REFRACTIVITY>
217.32020000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.68e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl[2-({2-[(1E)-octadec-1-en-1-yloxy]-3-[(9E)-tetradec-9-enoyloxy]propyl phosphonato}oxy)ethyl]azanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
PC(14:1(9Z)/P-18:0)

$$$$