Mrv1652303211800342D          

 11 10  0  0  0  0            999 V2000
10000.7151 9999.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4302 9999.7372    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
10002.1433 9999.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.428210000.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.143310000.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9999 9999.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2848 9999.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5707 9999.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8565 9999.3258    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
 9998.570710000.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.999910000.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  CHG  2   2   1   9  -1
M  END
> <DATABASE_ID>
FDB028811

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO3/c1-8(2,3)5-6(9)4-7(10)11/h4-5H2,1-3H3

> <INCHI_KEY>
YNOWULSFLVIUDH-UHFFFAOYSA-N

> <FORMULA>
C7H13NO3

> <MOLECULAR_WEIGHT>
159.183

> <EXACT_MASS>
159.089543287

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.077865287846002

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.21

> <JCHEM_LOGP>
-4.272329873805079

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.175051998558235

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9402081107442175

> <JCHEM_PKA_STRONGEST_BASIC>
-8.734853509924461

> <JCHEM_POLAR_SURFACE_AREA>
57.199999999999996

> <JCHEM_REFRACTIVITY>
62.7186

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-dehydrocarnitine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB028811

> <GENERIC_NAME>
3-Dehydrocarnitine

$$$$