Mrv1652303262019402D          

 14 13  0  0  0  0            999 V2000
   -6.1163   -0.1994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4017   -0.6130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6871   -0.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9725   -0.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6871    0.6256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1163    0.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8309    1.0364    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -7.5494    0.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8309    1.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6846    1.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8226   -0.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8226   -1.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1080   -1.8620    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -7.5372   -1.8620    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  6  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  CHG  2   7   1  13  -1
M  END
> <DATABASE_ID>
FDB093666

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1

> <INCHI_KEY>
RDHQFKQIGNGIED-MRVPVSSYSA-N

> <FORMULA>
C9H17NO4

> <MOLECULAR_WEIGHT>
203.238

> <EXACT_MASS>
203.115758031

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
20.822976329692786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.39

> <JCHEM_LOGP>
-4.4463806378050785

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.089406374301865

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0182421930796055

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
72.6368

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetyl-L-carnitine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB093666

> <GENERIC_NAME>
Acetyl-L-carnitine

$$$$