Mrv0541 02241201262D          

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  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
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  5 18  1  0  0  0  0
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 37 38  1  0  0  0  0
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 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 17  1  0  0  0  0
 49 50  2  0  0  0  0
M  CHG  2   7  -1  12   1
M  END
> <DATABASE_ID>
BMDB0011270

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H76NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-17-15-13-11-9-7-2/h13,15-16,18,32,35,39H,6-12,14,17,19-31,33-34,36-38H2,1-5H3/b15-13-,18-16-,35-32-/t39-/m1/s1

> <INCHI_KEY>
BVSQFXUBMXTYRK-KPQUGMKHSA-N

> <FORMULA>
C40H76NO7P

> <MOLECULAR_WEIGHT>
714.0077

> <EXACT_MASS>
713.535940303

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
86.86130977408784

> <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-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)azanium

> <ALOGPS_LOGP>
5.49

> <JCHEM_LOGP>
7.782727706861589

> <ALOGPS_LOGS>
-7.40

> <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>
218.43680000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.04e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl(2-{[(2R)-3-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]-2-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)azanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011270

> <GENERIC_NAME>
PC(P-18:1(11Z)/14:1(9Z))

$$$$