Mrv1572004261609072D          

 51 50  0  0  1  0            999 V2000
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    4.7210   -9.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4711   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2473   -7.3658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  7  2  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
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 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
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 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 33 32  1  0  0  0  0
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 36 35  1  0  0  0  0
 37 30  1  0  0  0  0
 38 31  1  0  0  0  0
 39  3  1  0  0  0  0
 39  4  1  0  0  0  0
 39  5  1  0  0  0  0
 39 32  1  0  0  0  0
 40 37  2  0  0  0  0
 41 38  2  0  0  0  0
 44 34  1  0  0  0  0
 44 37  1  0  0  0  0
 45 33  1  0  0  0  0
 46 35  1  0  0  0  0
 36 47  1  6  0  0  0
 47 38  1  0  0  0  0
 48 42  2  0  0  0  0
 48 43  1  0  0  0  0
 48 45  1  0  0  0  0
 48 46  1  0  0  0  0
 49 16  1  0  0  0  0
 50 18  1  0  0  0  0
 36 51  1  6  0  0  0
M  CHG  2  39   1  43  -1
M  END
> <DATABASE_ID>
CHEM037205

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCC)=C(\[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H74NO8P/c1-6-8-10-12-14-16-18-19-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39(3,4)5)34-44-37(40)30-28-26-24-22-20-17-15-13-11-9-7-2/h16,18,36H,6-15,17,19-35H2,1-5H3/b18-16+/t36-/m1/s1

> <INCHI_KEY>
XGGMHQYOVYWRLV-OQGMVGRHSA-N

> <FORMULA>
C38H74NO8P

> <MOLECULAR_WEIGHT>
703.983

> <EXACT_MASS>
703.515205345

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
86.20436690829332

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(9E)-hexadec-9-enoyloxy]-3-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
4.90

> <JCHEM_LOGP>
6.8627373925282535

> <ALOGPS_LOGS>
-7.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169722

> <JCHEM_POLAR_SURFACE_AREA>
111.19000000000001

> <JCHEM_REFRACTIVITY>
207.77970000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.44e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-[(9E)-hexadec-9-enoyloxy]-3-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
PC(14:0/16:1(9Z))

$$$$