Mrv1572004261610042D          

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 51 40  1  0  0  0  0
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 53 47  2  0  0  0  0
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 53 51  1  0  0  0  0
 53 52  1  0  0  0  0
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 60 22  1  0  0  0  0
 61 23  1  0  0  0  0
 62 36  1  0  0  0  0
 63 39  1  0  0  0  0
M  CHG  2  45   1  48  -1
M  END
> <DATABASE_ID>
CHEM037548

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H80NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,20-23,36,39,43H,6-8,10,12-14,16,18-19,24-35,37-38,40-42H2,1-5H3/b11-9+,17-15+,22-20+,23-21+,39-36+

> <INCHI_KEY>
VKZKYJFORUZUEF-YGMRGQLJSA-N

> <FORMULA>
C44H80NO7P

> <MOLECULAR_WEIGHT>
766.098

> <EXACT_MASS>
765.567240918

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
94.17226270176903

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl[2-({2-[(1E,9E)-octadeca-1,9-dien-1-yloxy]-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyloxy]propyl phosphonato}oxy)ethyl]azanium

> <ALOGPS_LOGP>
6.04

> <JCHEM_LOGP>
8.837159053528255

> <ALOGPS_LOGS>
-7.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550787802405306

> <JCHEM_PKA_STRONGEST_BASIC>
-4.757862141823363

> <JCHEM_POLAR_SURFACE_AREA>
94.12000000000002

> <JCHEM_REFRACTIVITY>
239.07400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.48e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl[2-({2-[(1E,9E)-octadeca-1,9-dien-1-yloxy]-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyloxy]propyl phosphonato}oxy)ethyl]azanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
PC(18:3(9Z,12Z,15Z)/P-18:1(9Z))

$$$$