Mrv0541 02241201272D          

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  6 52  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0011278

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H80NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15-18,21,23,27,29,36,39,43H,6-14,19-20,22,24-26,28,30-35,37-38,40-42H2,1-5H3/b17-15-,18-16-,23-21-,29-27-,39-36-

> <INCHI_KEY>
RWVKPDIHPPTVRQ-HWGQMOSASA-N

> <FORMULA>
C44H80NO7P

> <MOLECULAR_WEIGHT>
766.0823

> <EXACT_MASS>
765.567240431

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
92.9689038986428

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl[2-({3-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphonato}oxy)ethyl]azanium

> <ALOGPS_LOGP>
6.04

> <JCHEM_LOGP>
8.837159053528254

> <ALOGPS_LOGS>
-7.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550574852835338

> <JCHEM_PKA_STRONGEST_BASIC>
-4.731743084608281

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
239.07400000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.46e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl[2-({3-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphonato}oxy)ethyl]azanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011278

> <GENERIC_NAME>
PC(P-18:1(11Z)/18:3(6Z,9Z,12Z))

$$$$