Mrv0541 02231221512D          

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  2  6  1  6  0  0  0
  4  7  1  0  0  0  0
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 50 51  1  0  0  0  0
 51  6  1  0  0  0  0
 51 52  2  0  0  0  0
  2 53  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0007916

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H74NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h13-16,19-20,22-23,27,29,40H,6-12,17-18,21,24-26,28,30-39H2,1-5H3/b15-13-,16-14-,20-19-,23-22-,29-27-/t40-/m1/s1

> <INCHI_KEY>
QVSPZSNXLLWRIJ-UFHOOPDGSA-N

> <FORMULA>
C42H74NO8P

> <MOLECULAR_WEIGHT>
752.0126

> <EXACT_MASS>
751.515204861

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
88.50539125100823

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.20

> <JCHEM_LOGP>
7.193325425861589

> <ALOGPS_LOGS>
-7.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064466984

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744217246680202

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
230.65010000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.25e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007916

> <GENERIC_NAME>
PC(14:1(9Z)/20:4(5Z,8Z,11Z,14Z))

$$$$