Mrv1652303062019112D          

 20 19  0  0  0  0            999 V2000
 9999.133810001.3705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.847810000.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.562110001.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.276510000.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.990110001.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.706010000.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.419910001.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.135810000.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.849610001.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.563510000.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.562110002.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.133810002.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.419510002.6057    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
 9997.701110002.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.419510003.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.566010003.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.427610000.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.427610000.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1418 9999.7086    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
 9997.7133 9999.7086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  6  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  CHG  2  13   1  19  -1
M  END
> <DATABASE_ID>
FDB022246

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3/t13-/m1/s1

> <INCHI_KEY>
CXTATJFJDMJMIY-CYBMUJFWSA-N

> <FORMULA>
C15H29NO4

> <MOLECULAR_WEIGHT>
287.3951

> <EXACT_MASS>
287.209658421

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
33.279951202307146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-(octanoyloxy)-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
-1.22

> <JCHEM_LOGP>
-1.5230014658050801

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.216763902737658

> <JCHEM_PKA_STRONGEST_BASIC>
-7.05718689202227

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
100.2687

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.50e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-octanoylcarnitine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022246

> <GENERIC_NAME>
L-Octanoylcarnitine

$$$$