Mrv0541 02241201232D          

 52 51  0  0  1  0            999 V2000
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   20.2417   -5.5369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   22.7646   -5.8350    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.9502   -4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0626   -4.7227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7678   -5.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4731   -4.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1783   -5.1298    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   25.8835   -5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5576   -6.1758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6799   -5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9628   -5.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2457   -5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5286   -5.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8114   -5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1058   -5.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3887   -5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6716   -5.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9544   -5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2374   -5.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5202   -5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8032   -5.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0860   -5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3685   -5.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6960   -6.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4106   -6.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1251   -6.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5541   -6.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1285   -6.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8430   -6.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8430   -7.4134    0.0000 O   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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
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  2 17  1  1  0  0  0
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 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
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 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
  5 18  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  2  0  0  0  0
 41 40  1  0  0  0  0
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 43 42  2  0  0  0  0
 44 43  1  0  0  0  0
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 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  2  0  0  0  0
 16 51  1  0  0  0  0
M  CHG  2   7  -1  12   1
M  END
> <DATABASE_ID>
BMDB0011211

> <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/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H80NO7P/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/h14,16,20,22,34,37,41H,6-13,15,17-19,21,23-33,35-36,38-40H2,1-5H3/b16-14-,22-20-,37-34-/t41-/m1/s1

> <INCHI_KEY>
QLEHHUPUHJPURI-PWYDUFMYSA-N

> <FORMULA>
C42H80NO7P

> <MOLECULAR_WEIGHT>
742.0609

> <EXACT_MASS>
741.567240431

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
91.07177599460434

> <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)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.86

> <JCHEM_LOGP>
8.671865036861588

> <ALOGPS_LOGS>
-7.48

> <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>
227.63880000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.66e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011211

> <GENERIC_NAME>
PC(P-16:0/18:2(9Z,12Z))

$$$$