Mrv0541 02231221592D          

 55 54  0  0  1  0            999 V2000
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    8.4156   -9.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1300  -10.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8445   -9.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5603   -9.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  9  2  0  0  0  0
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  5 34  1  0  0  0  0
 37 36  1  0  0  0  0
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 51 50  1  0  0  0  0
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 53 52  1  0  0  0  0
 54 53  2  0  0  0  0
  6 53  1  0  0  0  0
  2 55  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008041

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,42H,6-8,10,12-14,16,18-20,22,24-41H2,1-5H3/b11-9-,17-15-,23-21-/t42-/m1/s1

> <INCHI_KEY>
WZCLAXMADUBPSG-RIXBAXMTSA-N

> <FORMULA>
C44H82NO8P

> <MOLECULAR_WEIGHT>
784.0975

> <EXACT_MASS>
783.577805117

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
94.90665914483465

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.77

> <JCHEM_LOGP>
8.806306069194918

> <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>
-6.744159309169722

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
237.61890000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.61e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008041

> <GENERIC_NAME>
PC(18:0/18:3(9Z,12Z,15Z))

$$$$