Mrv0541 02231221512D          

 51 50  0  0  1  0            999 V2000
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   17.5673   -8.7800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   20.0900   -9.0781    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   21.0931   -8.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7984   -7.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2977   -8.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0122   -8.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7267   -8.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4411   -8.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1556   -8.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8701   -8.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5845   -8.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2990   -8.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0135   -8.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7280   -8.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4425   -8.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7067   -9.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
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  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  6  0  0  0
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  7  9  2  0  0  0  0
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 30  5  1  0  0  0  0
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 49 48  1  0  0  0  0
 50 49  2  0  0  0  0
  6 49  1  0  0  0  0
  2 51  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0007910

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H70NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-22-17-15-13-11-9-7-2/h8,10,13-16,19-20,23,25,38H,6-7,9,11-12,17-18,21-22,24,26-37H2,1-5H3/b10-8-,15-13-,16-14-,20-19-,25-23-/t38-/m1/s1

> <INCHI_KEY>
GQQJQXMNOAGLTM-FFXQNCORSA-N

> <FORMULA>
C40H70NO8P

> <MOLECULAR_WEIGHT>
723.9595

> <EXACT_MASS>
723.483904733

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
85.16202843207776

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)azanium

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
6.304188095861589

> <ALOGPS_LOGS>
-7.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469115

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744160237391408

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
221.44810000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.70e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007910

> <GENERIC_NAME>
PC(14:1(9Z)/18:4(6Z,9Z,12Z,15Z))

$$$$