Mrv1572004261609192D          

 51 50  0  0  1  0            999 V2000
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   10.2966    8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0376   10.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665    9.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2966    8.0802    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
    9.5822    7.6677    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    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8677    6.4302    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
    8.1532    6.8427    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
    7.4387    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
   -6.1362    6.8427    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
   -5.4217    6.4302    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
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   -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
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    2.4374    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7230    9.7302    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    1.7230    6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8677    5.6052    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
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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
 15 13  2  0  0  0  0
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 17 15  1  0  0  0  0
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 23 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
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 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
 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  1  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 13  1  0  0  0  0
 50 15  1  0  0  0  0
 36 51  1  1  0  0  0
M  CHG  2  39   1  43  -1
M  END
> <DATABASE_ID>
CHEM037289

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H74NO8P/c1-6-8-10-12-14-16-18-19-21-22-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39(3,4)5)47-38(41)31-29-27-25-23-20-17-15-13-11-9-7-2/h13,15,36H,6-12,14,16-35H2,1-5H3/b15-13+/t36-/m1/s1

> <INCHI_KEY>
XIVQWQSVYQCUSU-ASZZUVEKSA-N

> <FORMULA>
C38H74NO8P

> <MOLECULAR_WEIGHT>
703.983

> <EXACT_MASS>
703.515205345

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
85.83894426440239

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.91

> <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>
3.43e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

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

$$$$