Mrv1572004261609382D          

 65 64  0  0  1  0            999 V2000
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   -1.0244    8.4927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
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  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
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 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
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 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
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 39 37  1  0  0  0  0
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 49 46  2  0  0  0  0
 52 42  1  0  0  0  0
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 53 41  1  0  0  0  0
 54 43  1  0  0  0  0
 44 55  1  1  0  0  0
 55 46  1  0  0  0  0
 56 50  2  0  0  0  0
 56 51  1  0  0  0  0
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 56 54  1  0  0  0  0
 57 14  1  0  0  0  0
 58 16  1  0  0  0  0
 59 17  1  0  0  0  0
 60 19  1  0  0  0  0
 61 20  1  0  0  0  0
 62 22  1  0  0  0  0
 63 25  1  0  0  0  0
 64 27  1  0  0  0  0
 44 65  1  1  0  0  0
M  CHG  2  47   1  51  -1
M  END
> <DATABASE_ID>
CHEM037402

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16-17,19-20,22,25,27,44H,6-13,15,18,21,23-24,26,28-43H2,1-5H3/b16-14+,19-17+,22-20+,27-25+/t44-/m1/s1

> <INCHI_KEY>
ILTMNYOFBVFSJD-ILTFLTLMSA-N

> <FORMULA>
C46H84NO8P

> <MOLECULAR_WEIGHT>
810.151

> <EXACT_MASS>
809.593455667

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
99.4037192327997

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]-3-[(11E)-octadec-11-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.01

> <JCHEM_LOGP>
9.333521742528253

> <ALOGPS_LOGS>
-7.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309192892

> <JCHEM_POLAR_SURFACE_AREA>
111.19000000000001

> <JCHEM_REFRACTIVITY>
247.93750000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]-3-[(11E)-octadec-11-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
PC(18:1(11Z)/20:3(8Z,11Z,14Z))

$$$$