Mrv0541 02231222432D          

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M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008684

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C54H96NO8P/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/h15,17,20-23,28,30,34,36,40,42,52H,6-14,16,18-19,24-27,29,31-33,35,37-39,41,43-51H2,1-5H3/b17-15-,22-20-,23-21-,30-28-,36-34-,42-40-/t52-/m1/s1

> <INCHI_KEY>
YPSRXBOUINOZKN-BFJWCGADSA-N

> <FORMULA>
C54H96NO8P

> <MOLECULAR_WEIGHT>
918.3157

> <EXACT_MASS>
917.687355565

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
111.85982630980482

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-2-[(15Z)-tetracos-15-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
7.06

> <JCHEM_LOGP>
12.166227749194917

> <ALOGPS_LOGS>
-7.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064424995

> <JCHEM_PKA_STRONGEST_BASIC>
-6.745888111558158

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
286.97870000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
48

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.92e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008684

> <GENERIC_NAME>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/24:1(15Z))

$$$$