Mrv1652304251823492D          

 16 15  0  0  0  0            999 V2000
10018.531810018.7422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10018.531810019.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10019.246410020.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10019.959910019.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10020.673410020.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10021.391110019.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10019.246410020.9840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10019.254710018.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10019.254710017.5185    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
10018.153110016.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10019.965910017.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10019.110310016.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.817710018.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.103510018.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10016.389410018.3290    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
10017.103510019.5673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  CHG  2   9   1  15  -1
M  END
> <DATABASE_ID>
BMDB0002013

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H21NO4/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h9H,5-8H2,1-4H3/t9-/m1/s1

> <INCHI_KEY>
QWYFHHGCZUCMBN-SECBINFHSA-N

> <FORMULA>
C11H21NO4

> <MOLECULAR_WEIGHT>
231.292

> <EXACT_MASS>
231.14705816

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
24.796522551548037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.10

> <JCHEM_LOGP>
-3.3012761258050785

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.26892391250365

> <JCHEM_PKA_STRONGEST_BASIC>
-7.057078620656008

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
81.8647

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O-butanoylcarnitine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002013

> <GENERIC_NAME>
Butyrylcarnitine

> <SYNONYMS>
(3-carboxy-2-hydroxypropyl)trimethyl-L-butyrate; (R)-3-carboxy-N,N,N-trimethyl-2-(1-oxobutoxy)-1-Propanaminium; Butyryl-L-carnitine; ester with (3-carboxy-2-hydroxypropyl)trimethylammonium  L-Butyric acid; ester with L-(3-carboxy-2-hydroxypropyl)trimethylammonium Butyric acid; L-Carnitine butyryl ester; n-Butyryl-L(-)-carnitine; O-Butanoylcarnitine

$$$$