Mrv0541 02231221542D          

 48 47  0  0  0  0            999 V2000
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   18.8569  -11.5021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.6777  -12.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6333  -12.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4914  -12.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2061  -11.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9204  -12.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6238  -11.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3381  -12.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0528  -11.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7672  -12.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5735  -13.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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  0  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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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 22 23  1  0  0  0  0
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 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 31 32  2  0  0  0  0
 31  5  1  0  0  0  0
 34 33  2  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
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 43 42  1  0  0  0  0
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 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
  6 33  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0007961

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCC\C=C/OC(COC(=O)CCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C39H78NO7P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-34-44-38(37-47-48(42,43)46-35-33-40(3,4)5)36-45-39(41)32-30-28-26-24-22-19-17-15-13-11-9-7-2/h31,34,38H,6-30,32-33,35-37H2,1-5H3/b34-31-

> <INCHI_KEY>
UVNCAZWEIMSFQV-NMSHJFGGSA-N

> <FORMULA>
C39H78NO7P

> <MOLECULAR_WEIGHT>
704.0129

> <EXACT_MASS>
703.551590367

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
88.64279925310797

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-({2-[(1Z)-hexadec-1-en-1-yloxy]-3-(pentadecanoyloxy)propyl phosphonato}oxy)ethyl]trimethylazanium

> <ALOGPS_LOGP>
5.56

> <JCHEM_LOGP>
8.06200235519492

> <ALOGPS_LOGS>
-7.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550787802405306

> <JCHEM_PKA_STRONGEST_BASIC>
-4.757862141822196

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
211.60260000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.72e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007961

> <GENERIC_NAME>
PC(15:0/P-16:0)

$$$$