Mrv1652307041821362D          

 17 16  0  0  0  0            999 V2000
10011.039510012.2137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10011.753810011.8003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10012.468710012.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.182710011.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.896710012.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.610510011.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.324510012.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.468710013.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10011.039510013.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.325210013.4492    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
10009.606910013.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.325210014.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.471710013.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.331310011.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.331310010.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.045610010.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10009.619110010.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  6  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 15 16  1  0  0  0  0
M  CHG  1  10   1
M  END
> <DATABASE_ID>
BMDB0013128

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H23NO4/c1-5-6-7-12(16)17-10(8-11(14)15)9-13(2,3)4/h10H,5-9H2,1-4H3/p+1/t10-/m1/s1

> <INCHI_KEY>
VSNFQQXVMPSASB-SNVBAGLBSA-O

> <FORMULA>
C12H24NO4

> <MOLECULAR_WEIGHT>
246.326

> <EXACT_MASS>
246.169984677

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
27.220985724311852

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-3-carboxy-2-(pentanoyloxy)propyl]trimethylazanium

> <ALOGPS_LOGP>
-1.53

> <JCHEM_LOGP>
-2.8567074608050786

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.342854326087013

> <JCHEM_PKA_STRONGEST_BASIC>
-7.057185135307671

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
75.62859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R)-3-carboxy-2-(pentanoyloxy)propyl]trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0013128

> <GENERIC_NAME>
Valerylcarnitine

$$$$