Mrv0541 02241222092D          

 12 11  0  0  1  0            999 V2000
    1.7605    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5683    0.6752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  6 12  1  1  0  0  0
M  CHG  2   2   1  10  -1
M  END
> <DATABASE_ID>
YMDB00188

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m0/s1

> <INCHI_KEY>
PHIQHXFUZVPYII-LURJTMIESA-N

> <FORMULA>
C7H15NO3

> <MOLECULAR_WEIGHT>
161.1989

> <EXACT_MASS>
161.105193351

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.75716840796975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-hydroxy-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
-2.90

> <JCHEM_LOGP>
-4.887506048138412

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.524970024955305

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.196175564563187

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5695232571229383

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
63.4853

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-carnitine

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00188

> <GENERIC_NAME>
L-Carnitine

> <SYNONYMS>
(-)-(R)-3-Hydroxy-4-(trimethylammonio)butyrate; (-)-carnitine; (R)-(3-Carboxy-2-hydroxypropyl)trimethylammonium hydroxide; (r)-carnitine; (s)-carnitine; 1-carnitine; 3-carboxy-2-hydroxy-N,N,N-trimethyl-1-propanaminium; 3-hydroxy-4-trimethylammoniobutanoate; 3-hydroxy-4-trimethylammoniobutanoic acid; Bicarnesine; Carnilean; Carnitene; Carnitine; Carnitor; D-carnitine; delta-carnitine; DL-carnitine; Gamma-trimethyl-ammonium-beta-hydroxybutirate; Gamma-trimethyl-beta-hydroxybutyrobetaine; Gamma-trimethyl-hydroxybutyrobetaine; Karnitin; L-(-)-carnitine; L-carnitine; L-gamma-trimethyl-beta-hydroxybutyrobetaine; Levocarnitina; Levocarnitine; Levocarnitinum; R-(-)-3-hydroxy-4-trimethylaminobutyrate; Vitamin BT

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