Mrv0541 02231221572D          

 53 52  0  0  1  0            999 V2000
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   15.3574   -9.8604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   20.2937   -9.4533    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    6.0879   -9.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8024   -9.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5169   -9.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2313   -9.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9458   -9.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0892   -9.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2326   -9.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0  0  0  0
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  3  5  1  0  0  0  0
  2  6  1  6  0  0  0
  4  7  1  0  0  0  0
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 32  5  1  0  0  0  0
 32 33  2  0  0  0  0
 35 34  1  0  0  0  0
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 43 42  2  0  0  0  0
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 49 48  1  0  0  0  0
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 51 50  1  0  0  0  0
 52 51  2  0  0  0  0
  6 51  1  0  0  0  0
  2 53  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008005

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h17,19-21,40H,6-16,18,22-39H2,1-5H3/b19-17-,21-20-/t40-/m1/s1

> <INCHI_KEY>
ZRCWDIULNHKQRD-RWGOWQMXSA-N

> <FORMULA>
C42H80NO8P

> <MOLECULAR_WEIGHT>
758.0603

> <EXACT_MASS>
757.562155053

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
92.22616506351454

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.45

> <JCHEM_LOGP>
8.279090395861585

> <ALOGPS_LOGS>
-7.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169755

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
227.30030000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.53e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008005

> <GENERIC_NAME>
PC(16:1(9Z)/18:1(9Z))

$$$$