Mrv0541 02231221542D          

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   14.2476   -9.9782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.2637   -9.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9781   -9.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6926   -9.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4071   -9.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5505   -9.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2650   -9.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9794   -9.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6939   -9.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4084   -9.9782    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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 32  5  1  0  0  0  0
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 39 40  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>
BMDB0007969

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h17,19,38H,6-16,18,20-37H2,1-5H3/b19-17-/t38-/m1/s1

> <INCHI_KEY>
QIBZFHLFHCIUOT-NPBIGWJUSA-N

> <FORMULA>
C40H78NO8P

> <MOLECULAR_WEIGHT>
732.023

> <EXACT_MASS>
731.546504989

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
89.46332041135862

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.25

> <JCHEM_LOGP>
7.751874722528251

> <ALOGPS_LOGS>
-7.47

> <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>
216.98170000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.66e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007969

> <GENERIC_NAME>
PC(16:0/16:1(9Z))

$$$$