Mrv0541 02231222482D          

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M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008754

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H82NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)54-45-47(46-56-57(51,52)55-44-42-49(3,4)5)53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-23,25-26,29,31,35,37,40,43,47H,6-7,9,11-13,15,17-19,24,27-28,30,32-34,36,38-39,41-42,44-46H2,1-5H3/b10-8-,16-14-,22-20-,23-21-,26-25-,31-29-,37-35-,43-40-

> <INCHI_KEY>
BETFSIOJEATXGY-WOCLASLBSA-N

> <FORMULA>
C48H82NO7P

> <MOLECULAR_WEIGHT>
816.1409

> <EXACT_MASS>
815.582890495

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
96.71806286935653

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-({3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <ALOGPS_LOGP>
6.25

> <JCHEM_LOGP>
9.529668743528255

> <ALOGPS_LOGS>
-7.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.855078780236115

> <JCHEM_PKA_STRONGEST_BASIC>
-4.757879949118615

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
260.8278

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.67e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008754

> <GENERIC_NAME>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/P-18:1(9Z))

$$$$