Mrv0541 02241201302D          

 60 59  0  0  1  0            999 V2000
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   25.7079  -10.2763    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    8.8785   -9.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9261  -11.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6406  -10.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
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 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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 30 29  1  0  0  0  0
 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
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 37 38  1  0  0  0  0
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 51 52  1  0  0  0  0
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 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 16  1  0  0  0  0
 59 60  2  0  0  0  0
M  CHG  2   7  -1  12   1
M  END
> <DATABASE_ID>
BMDB0011329

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@]([H])(CO\C=C/CCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C50H98NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-43-50(52)58-49(48-57-59(53,54)56-46-44-51(3,4)5)47-55-45-42-40-38-36-34-32-30-23-21-19-17-15-13-11-9-7-2/h21,23,42,45,49H,6-20,22,24-41,43-44,46-48H2,1-5H3/b23-21-,45-42-/t49-/m1/s1

> <INCHI_KEY>
GJCSGDXRDRUPGA-NOOMALMASA-N

> <FORMULA>
C50H98NO7P

> <MOLECULAR_WEIGHT>
856.2894

> <EXACT_MASS>
855.708091007

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
109.68270100475851

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.96

> <JCHEM_LOGP>
12.590336013528256

> <ALOGPS_LOGS>
-7.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550574852835355

> <JCHEM_PKA_STRONGEST_BASIC>
-4.731743075588766

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
263.33020000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
48

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.86e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl(2-{[(2R)-3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]-2-(tetracosanoyloxy)propyl phosphonato]oxy}ethyl)azanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011329

> <GENERIC_NAME>
PC(P-18:1(9Z)/24:0)

$$$$