Mrv0541 02231221512D          

 53 52  0  0  1  0            999 V2000
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   17.4101   -8.4461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   19.9329   -8.7441    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   10.2840   -8.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9985   -8.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7129   -8.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4274   -8.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5709   -8.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1206   -9.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1404   -9.0554    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
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 48 49  1  0  0  0  0
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 50 51  1  0  0  0  0
 51  6  1  0  0  0  0
 51 52  2  0  0  0  0
  2 53  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0007915

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h13-16,19-20,22-23,40H,6-12,17-18,21,24-39H2,1-5H3/b15-13-,16-14-,20-19-,23-22-/t40-/m1/s1

> <INCHI_KEY>
MGHZJKXUBUUNJR-PCBJBAEXSA-N

> <FORMULA>
C42H76NO8P

> <MOLECULAR_WEIGHT>
754.0285

> <EXACT_MASS>
753.530854925

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
90.0950613886985

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.30

> <JCHEM_LOGP>
7.555247082528254

> <ALOGPS_LOGS>
-7.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309192927

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
229.53350000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007915

> <GENERIC_NAME>
PC(14:1(9Z)/20:3(8Z,11Z,14Z))

$$$$