Mrv1652305231918052D          

 20 19  0  0  0  0            999 V2000
 2501.7811 2499.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.0670 2499.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3529 2499.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6388 2499.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9247 2499.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2106 2499.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.4965 2499.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.7824 2499.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.4965 2500.5371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9247 2500.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3529 2500.5371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7811 2500.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.4952 2500.9484    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
 2503.2091 2500.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.4952 2501.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.2091 2501.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.5034 2499.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.5034 2498.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7893 2498.0757    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
 2503.2175 2498.0757    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  0  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
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  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>
FDB022112

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H23NO6/c1-9(5-11(15)16)6-13(19)20-10(7-12(17)18)8-14(2,3)4/h9-10H,5-8H2,1-4H3,(H-,15,16,17,18)

> <INCHI_KEY>
HFCPFJNSBPQJDP-UHFFFAOYSA-N

> <FORMULA>
C13H23NO6

> <MOLECULAR_WEIGHT>
289.3248

> <EXACT_MASS>
289.152537473

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
29.64786787455785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(4-carboxy-3-methylbutanoyl)oxy]-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
-1.75

> <JCHEM_LOGP>
-3.889930129471746

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.283411821813018

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4232354107940064

> <JCHEM_PKA_STRONGEST_BASIC>
-7.060302232707195

> <JCHEM_POLAR_SURFACE_AREA>
103.72999999999999

> <JCHEM_REFRACTIVITY>
92.67969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylglutarylcarnitine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022112

> <GENERIC_NAME>
3-Methylglutarylcarnitine

$$$$