Mrv0541 02231222512D          

 63 62  0  0  1  0            999 V2000
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  3  5  1  0  0  0  0
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 51 52  1  0  0  0  0
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 55 56  1  0  0  0  0
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 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61  6  1  0  0  0  0
 61 62  2  0  0  0  0
  2 63  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008802

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C52H98NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-28-23-21-19-17-15-13-11-9-7-2/h15,17,20-23,50H,6-14,16,18-19,24-49H2,1-5H3/b17-15-,22-20-,23-21-/t50-/m1/s1

> <INCHI_KEY>
MMQODVXKUZQVBY-OSGOGHEWSA-N

> <FORMULA>
C52H98NO8P

> <MOLECULAR_WEIGHT>
896.3102

> <EXACT_MASS>
895.703005629

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
112.26650237015798

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-[(15Z)-tetracos-15-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.82

> <JCHEM_LOGP>
12.36285538919492

> <ALOGPS_LOGS>
-7.58

> <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>
274.42690000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
49

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.48e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008802

> <GENERIC_NAME>
PC(24:1(15Z)/20:2(11Z,14Z))

$$$$