Mrv0541 02241201282D          

 60 59  0  0  1  0            999 V2000
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  3  2  1  0  0  0  0
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  2 17  1  1  0  0  0
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 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
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  5 18  1  0  0  0  0
 34 33  1  0  0  0  0
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 47 48  1  0  0  0  0
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 51 52  1  0  0  0  0
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 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>
BMDB0011297

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C50H96NO7P/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/h17,19-20,22,42,45,49H,6-16,18,21,23-41,43-44,46-48H2,1-5H3/b19-17-,22-20-,45-42-/t49-/m1/s1

> <INCHI_KEY>
JSYLSPXKJLUURP-AGCBSNCXSA-N

> <FORMULA>
C50H96NO7P

> <MOLECULAR_WEIGHT>
854.2735

> <EXACT_MASS>
853.692440943

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
107.879453243651

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-3-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]-2-[(15Z)-tetracos-15-enoyloxy]propyl phosphonato]oxy}ethyl)azanium

> <ALOGPS_LOGP>
6.98

> <JCHEM_LOGP>
12.22841435686159

> <ALOGPS_LOGS>
-7.59

> <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>
264.44680000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.32e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl(2-{[(2R)-3-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]-2-[(15Z)-tetracos-15-enoyloxy]propyl phosphonato]oxy}ethyl)azanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011297

> <GENERIC_NAME>
PC(P-18:1(11Z)/24:1(15Z))

$$$$