Mrv0541 02231222102D          

 53 52  0  0  0  0            999 V2000
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   11.9219  -10.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6363  -10.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3508  -10.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2950  -11.7452    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
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  5 34  1  0  0  0  0
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 43 42  1  0  0  0  0
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 49 48  1  0  0  0  0
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 51 50  1  0  0  0  0
  6 36  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008195

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCC\C=C/CCCCCC\C=C/OC(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C44H80NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,20-23,27,29,36,39,43H,6-14,16,18-19,24-26,28,30-35,37-38,40-42H2,1-5H3/b17-15-,22-20-,23-21-,29-27-,39-36-

> <INCHI_KEY>
KNUHCOXKVDQBIW-UPRXZTSASA-N

> <FORMULA>
C44H80NO7P

> <MOLECULAR_WEIGHT>
766.0823

> <EXACT_MASS>
765.567240431

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
93.36574345486173

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl[2-({2-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphonato}oxy)ethyl]azanium

> <ALOGPS_LOGP>
6.06

> <JCHEM_LOGP>
8.837159053528254

> <ALOGPS_LOGS>
-7.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550787802405289

> <JCHEM_PKA_STRONGEST_BASIC>
-4.757862151694669

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
239.07400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.48e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008195

> <GENERIC_NAME>
PC(18:3(6Z,9Z,12Z)/P-18:1(9Z))

$$$$