1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3R)-2,3-dihydroxybutanedioic acid;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate

2.1.2 InChI

InChI=1S/C7H15NO3.C4H6O6/c1-8(2,3)5-6(9)4-7(10)11;5-1(3(7)8)2(6)4(9)10/h6,9H,4-5H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t6-;1-,2-/m11/s1

2.1.3 InChI Key

RZALONVQKUWRRY-XOJLQXRJSA-N

2.1.4 Canonical SMILES

C[N+](C)(C)CC(CC(=O)[O-])O.C(C(C(=O)O)O)(C(=O)O)O

2.1.5 Isomeric SMILES

C[N+](C)(C)C[C@@H](CC(=O)[O-])O.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Akos024437838

2.3 Create Date

2013-02-18

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₂₁NO₉
Molecular Weight	311.29 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	6
Exact Mass	311.12163125 g/mol
Monoisotopic Mass	311.12163125 g/mol
Topological Polar Surface Area	175 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	267
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

L-Carnitine Tartrate