Mrv0541 02231222222D          

 61 60  0  0  1  0            999 V2000
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  3  2  1  0  0  0  0
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  2  6  1  6  0  0  0
  4  7  1  0  0  0  0
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  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
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 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
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 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59  6  1  0  0  0  0
 59 60  2  0  0  0  0
  2 61  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008386

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C50H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-23,25,27-28,30-31,33-34,36,48H,6-7,9,11-13,15,17-19,24,26,29,32,35,37-47H2,1-5H3/b10-8-,16-14-,22-20-,23-21-,27-25-,30-28-,33-31-,36-34-/t48-/m1/s1

> <INCHI_KEY>
OQNAAYQWAOIMNA-VOLOXLNMSA-N

> <FORMULA>
C50H84NO8P

> <MOLECULAR_WEIGHT>
858.1776

> <EXACT_MASS>
857.593455181

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
101.78794289202013

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.93

> <JCHEM_LOGP>
9.664109775861585

> <ALOGPS_LOGS>
-7.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064467632

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744219016508617

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
270.8079000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008386

> <GENERIC_NAME>
PC(20:3(5Z,8Z,11Z)/22:5(7Z,10Z,13Z,16Z,19Z))

$$$$