Mrv1572004261609352D          

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  6  1  1  0  0  0  0
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  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
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 35 33  1  0  0  0  0
 37 36  1  0  0  0  0
 40 38  1  0  0  0  0
 40 39  1  0  0  0  0
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 43  4  1  0  0  0  0
 43  5  1  0  0  0  0
 43 36  1  0  0  0  0
 44 41  2  0  0  0  0
 45 42  2  0  0  0  0
 48 38  1  0  0  0  0
 48 41  1  0  0  0  0
 49 37  1  0  0  0  0
 50 39  1  0  0  0  0
 40 51  1  1  0  0  0
 51 42  1  0  0  0  0
 52 46  2  0  0  0  0
 52 47  1  0  0  0  0
 52 49  1  0  0  0  0
 52 50  1  0  0  0  0
 53 16  1  0  0  0  0
 54 17  1  0  0  0  0
 55 18  1  0  0  0  0
 56 19  1  0  0  0  0
 40 57  1  1  0  0  0
M  CHG  2  43   1  47  -1
M  END
> <DATABASE_ID>
CHEM037390

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCC)=C(\[H])CCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C([H])=C(/[H])CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h16-19,40H,6-15,20-39H2,1-5H3/b18-16+,19-17+/t40-/m1/s1

> <INCHI_KEY>
FDBAKEKHEMZAPT-DBJLCISVSA-N

> <FORMULA>
C42H80NO8P

> <MOLECULAR_WEIGHT>
758.075

> <EXACT_MASS>
757.562155538

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
93.68066322484833

> <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-[(11E)-octadec-11-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.44

> <JCHEM_LOGP>
8.279090395861585

> <ALOGPS_LOGS>
-7.51

> <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>
227.30030000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.54e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-[(9E)-hexadec-9-enoyloxy]-3-[(11E)-octadec-11-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
PC(18:1(11Z)/16:1(9Z))

$$$$