583
  Mrv1652303182019232D          

 11 10  0  0  1  0            999 V2000
    3.7935   -0.6419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.5957    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.1832    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0791    0.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.1832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6500   -0.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <DATABASE_ID>
T3D2832

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1

> <INCHI_KEY>
PHIQHXFUZVPYII-ZCFIWIBFSA-N

> <FORMULA>
C7H15NO3

> <MOLECULAR_WEIGHT>
161.1989

> <EXACT_MASS>
161.105193351

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
16.92647114441721

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-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>
-3.569523257122939

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
63.48530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-carnitine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2832

> <NAME>
L-Carnitine

> <CAS>
541-15-1

> <SYNONYMS>
(-)-(R)-3-Hydroxy-4-(trimethylammonio)butyrate; (-)-carnitine; (-)-L-Carnitin; (-)-L-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-Carboxy-2-hydroxy-N,N,N-trimethyl-1-propanaminium hydroxide, inner salt; 3-Hydroxy-4-trimethylammoniobutanoate; 3-Hydroxy-4-trimethylammoniobutanoic acid; Albicar; Aveptol; Bicarnesine; Biocarn; Bitobionil; Cardimax; Cardispan; Carniben; Carnicor; Carniking; Carniking 50; Carnilean; Carnipass; Carnipass 20; 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-gamma-Trimethyl-beta-hydroxybutyrobetaine; Lecarna; Levocarnitin; Levocarnitina; Levocarnitine; Levocarnitinum; R-(-)-3-Hydroxy-4-trimethylaminobutyrate; Vitamin BT

> <TYPES>
Organic Compound; Drug; Vitamin B Complex; Food Toxin; Dietary Supplement; Nootropic Agent; Metabolite; Nutraceutical; Natural Compound

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