Mrv0541 02231222132D          

 59 58  0  0  1  0            999 V2000
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   22.6352   -8.0434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   25.1579   -8.3414    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   25.4559   -7.2291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1610   -7.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8663   -7.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9367   -8.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6511   -8.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3656   -7.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.7959   -8.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5104   -7.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.5422   -8.6920    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
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  7  9  2  0  0  0  0
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 13 16  1  0  0  0  0
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  5 34  1  0  0  0  0
 36 37  1  0  0  0  0
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 50 51  1  0  0  0  0
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 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57  6  1  0  0  0  0
 57 58  2  0  0  0  0
  2 59  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008249

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,26,30,32,46H,6-8,10,12-14,16,18-20,22-25,27-29,31,33-45H2,1-5H3/b11-9-,17-15-,26-21-,32-30-/t46-/m1/s1

> <INCHI_KEY>
KISSKTFZLUEROR-MNPIPRPGSA-N

> <FORMULA>
C48H88NO8P

> <MOLECULAR_WEIGHT>
838.188

> <EXACT_MASS>
837.624755309

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
102.3663020840109

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-(docosanoyloxy)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.37

> <JCHEM_LOGP>
10.222659072528254

> <ALOGPS_LOGS>
-7.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469115

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744160265632107

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
257.13950000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.67e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008249

> <GENERIC_NAME>
PC(18:4(6Z,9Z,12Z,15Z)/22:0)

$$$$