Mrv0541 02231222382D          

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M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008617

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C54H104NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-43-45-47-54(57)63-52(51-62-64(58,59)61-49-48-55(3,4)5)50-60-53(56)46-44-42-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,52H,6-14,16,18-20,22,24-51H2,1-5H3/b17-15-,23-21-/t52-/m1/s1

> <INCHI_KEY>
UPYIIISLYUFMDM-WIXQEAAPSA-N

> <FORMULA>
C54H104NO8P

> <MOLECULAR_WEIGHT>
926.3792

> <EXACT_MASS>
925.749955821

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
118.14380715783489

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-(tetracosanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
7.05

> <JCHEM_LOGP>
13.613914375861587

> <ALOGPS_LOGS>
-7.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169687

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
282.51230000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
52

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.90e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008617

> <GENERIC_NAME>
PC(22:2(13Z,16Z)/24:0)

$$$$