Mrv0541 02231220392D          

 30 29  0  0  0  0            999 V2000
   17.0706   -7.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7851   -6.8477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6402   -6.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3547   -7.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3561   -6.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0692   -6.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9258   -7.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6416   -7.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2113   -6.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7837   -7.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6389   -7.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534   -6.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4968   -7.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9271   -6.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4982   -6.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0679   -7.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2126   -7.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7824   -6.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9244   -6.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0706   -8.0852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3561   -8.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3561   -9.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6416   -8.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9271   -8.4977    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.5146   -7.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3396   -9.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2126   -8.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0706   -9.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0706  -10.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7851   -9.3227    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  1  1  0  0  0  0
  4  3  2  0  0  0  0
  7  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  5  1  0  0  0  0
 10  6  1  0  0  0  0
  9  7  1  0  0  0  0
 14  8  1  0  0  0  0
 13  9  1  0  0  0  0
 15 10  1  0  0  0  0
 12 11  1  0  0  0  0
 19 11  1  0  0  0  0
 16 12  1  0  0  0  0
 18 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  CHG  2  24   1  30  -1
M  END
> <DATABASE_ID>
BMDB0006464

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h12-13,23H,5-11,14-22H2,1-4H3/b13-12+

> <INCHI_KEY>
IPOLTUVFXFHAHI-OUKQBFOZSA-N

> <FORMULA>
C25H47NO4

> <MOLECULAR_WEIGHT>
425.645

> <EXACT_MASS>
425.350508997

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
53.394181189811846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(9E)-octadec-9-enoyloxy]-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
2.5607635275282545

> <ALOGPS_LOGS>
-7.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.216763902737658

> <JCHEM_PKA_STRONGEST_BASIC>
-7.057186892022398

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
147.39530000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.51e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
elaidic carnitine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006464

> <GENERIC_NAME>
Elaidic carnitine

$$$$