Untitled Document-11
  Mrv0541 02231220382D          

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M  CHG  2   2  -1   8   1
M  END
> <DATABASE_ID>
BMDB0006347

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C33H65NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-33(37)38-31(29-32(35)36)30-34(2,3)4/h31H,5-30H2,1-4H3

> <INCHI_KEY>
KOCKWDDTAHPJSX-UHFFFAOYSA-N

> <FORMULA>
C33H65NO4

> <MOLECULAR_WEIGHT>
539.8735

> <EXACT_MASS>
539.491359573

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
71.48750334216862

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(hexacosanoyloxy)-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
5.08

> <JCHEM_LOGP>
6.479234504194923

> <ALOGPS_LOGS>
-7.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.216763902737658

> <JCHEM_PKA_STRONGEST_BASIC>
-7.057186892022333

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
183.0867

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.30e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexacosanoyl carnitine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006347

> <GENERIC_NAME>
Hexacosanoyl carnitine

$$$$