Mrv0541 02231222252D          

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  6 38  1  0  0  0  0
 54 53  1  0  0  0  0
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M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008424

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)52-43-45(44-54-55(49,50)53-42-40-47(3,4)5)51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14,16-17,19-20,22,25,27,38,41,45H,6-13,15,18,21,23-24,26,28-37,39-40,42-44H2,1-5H3/b16-14-,19-17-,22-20-,27-25-,41-38-

> <INCHI_KEY>
CCNAQOMJOZUUNX-HPXLHRQISA-N

> <FORMULA>
C46H84NO7P

> <MOLECULAR_WEIGHT>
794.1354

> <EXACT_MASS>
793.598540559

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
97.32990555509798

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-({3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-2-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <ALOGPS_LOGP>
6.35

> <JCHEM_LOGP>
9.726296383528254

> <ALOGPS_LOGS>
-7.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550787802405306

> <JCHEM_PKA_STRONGEST_BASIC>
-4.757862141822442

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
248.27600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.43e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008424

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

$$$$