Mrv0541 02231222082D          

 51 50  0  0  1  0            999 V2000
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   19.5021   -9.5166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   22.3228   -8.7023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0280   -9.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7332   -8.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3746   -9.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5181   -9.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2326   -9.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6615   -9.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0904   -9.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8050   -9.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5194   -9.1042    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
  3  2  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  6  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
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  5 34  1  0  0  0  0
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 46 47  1  0  0  0  0
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 48 49  1  0  0  0  0
 49  6  1  0  0  0  0
 49 50  2  0  0  0  0
  2 51  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008164

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H72NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-22-17-15-13-11-9-7-2/h13-16,19-20,23-24,38H,6-12,17-18,21-22,25-37H2,1-5H3/b15-13-,16-14-,20-19-,24-23-/t38-/m1/s1

> <INCHI_KEY>
NPXTVNLLGVNVDJ-YJGZTRTOSA-N

> <FORMULA>
C40H72NO8P

> <MOLECULAR_WEIGHT>
725.9753

> <EXACT_MASS>
725.499554797

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
85.31070110971609

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.92

> <JCHEM_LOGP>
6.666109752528257

> <ALOGPS_LOGS>
-7.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469115

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744160265632141

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
220.33150000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.49e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008164

> <GENERIC_NAME>
PC(18:3(6Z,9Z,12Z)/14:1(9Z))

$$$$