Mrv0541 02231221502D          

 49 48  0  0  1  0            999 V2000
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   17.8423   -7.3756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   19.2527   -7.3756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.9579   -6.9685    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.3650   -7.6736    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.5508   -6.2632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.3682   -6.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0734   -6.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.4837   -7.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4293   -6.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8582   -6.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5727   -7.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2872   -6.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0017   -6.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7162   -7.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4306   -6.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1451   -7.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8596   -6.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5740   -7.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2885   -6.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0030   -7.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7175   -6.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4108   -8.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1253   -8.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4134   -8.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1278   -8.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4841   -7.9162    0.0000 H   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  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30  5  1  0  0  0  0
 30 31  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47  6  1  0  0  0  0
 47 48  2  0  0  0  0
  2 49  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0007902

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H74NO8P/c1-6-8-10-12-14-16-18-19-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39(3,4)5)34-44-37(40)30-28-26-24-22-20-17-15-13-11-9-7-2/h13,15,36H,6-12,14,16-35H2,1-5H3/b15-13-/t36-/m1/s1

> <INCHI_KEY>
ANKCYRKQDLQXGL-MRDDHZETSA-N

> <FORMULA>
C38H74NO8P

> <MOLECULAR_WEIGHT>
703.9698

> <EXACT_MASS>
703.515204861

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
85.44109532965388

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.91

> <JCHEM_LOGP>
6.8627373925282535

> <ALOGPS_LOGS>
-7.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7441593091697225

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
207.77970000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.44e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007902

> <GENERIC_NAME>
PC(14:1(9Z)/16:0)

$$$$