Mrv0541 02241201232D          

 52 51  0  0  1  0            999 V2000
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   25.9041   -6.3491    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   14.5337   -6.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8281   -6.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3939   -6.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2427   -6.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0912   -6.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  5 18  1  0  0  0  0
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 51 50  1  0  0  0  0
 52 51  2  0  0  0  0
 17 51  1  0  0  0  0
M  CHG  2   7  -1  12   1
M  END
> <DATABASE_ID>
BMDB0011213

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H78NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,34,37,41H,6-7,9,11-13,15,17-19,21,23-33,35-36,38-40H2,1-5H3/b10-8-,16-14-,22-20-,37-34-/t41-/m1/s1

> <INCHI_KEY>
WXQJKOUXCWEMOK-LUPMRSKMSA-N

> <FORMULA>
C42H78NO7P

> <MOLECULAR_WEIGHT>
740.045

> <EXACT_MASS>
739.551590367

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
89.93500027707526

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(1Z)-hexadec-1-en-1-yloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.80

> <JCHEM_LOGP>
8.30994338019492

> <ALOGPS_LOGS>
-7.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550574852835355

> <JCHEM_PKA_STRONGEST_BASIC>
-4.731743075587598

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
228.75540000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.43e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-[(1Z)-hexadec-1-en-1-yloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011213

> <GENERIC_NAME>
PC(P-16:0/18:3(9Z,12Z,15Z))

$$$$