Citric acid-13C6

CAT: 0127-OR1039757Size: 1 EachDry Ice: NoHazardous: No

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CAS Number

287389-42-8

MDL Number

MFCD01075573

Purity

98%

Smiles

O[13C]([13CH2][13C]([13C](O)=O)(O)[13CH2][13C](O)=O)=O

Chemical Information

2-Hydroxy(~13~C_3_)propane-1,2,3-(~13~C_3_)tricarboxylic acid

CAS Number	287389-42-8
PubChem CID	16217547
IUPAC Name	2-hydroxy(1,2,3-13C3)propane-1,2,3-tricarboxylic acid
Molecular Formula	C6H8O7
Molecular Weight	198.08
XLogP	-1.7
Topological Polar Surface Area	132
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Heavy Atom Count	13
Formal Charge	0
Complexity	227

SMILES

[13CH2]([13C](=O)O)[13C]([13CH2][13C](=O)O)([13C](=O)O)O

InChI

InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/i1+1,2+1,3+1,4+1,5+1,6+1

InChIKey

KRKNYBCHXYNGOX-IDEBNGHGSA-N

Chemical Structure

2D Structure

CAS: 287389-42-8

CID: 16217547

Formula: C6H8O7

MW: 198.08

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	198.08
XLogP3	-1.7
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	198.04713160
Monoisotopic Mass	198.04713160
Topological Polar Surface Area	132 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	227
Isotope Atom Count	6
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
BUP16648-01	Citric acid
DE2060	Citric acid-D4
BUP19074	Citric acid monohydrate
OR1006889	Dimethyl Citric acid
OR460066	Citric acid monohydrate
OR1022023	Citric acid, diammonium salt
DE2002	Hippuric acid-13C6
OR1039759	L-Ascorbic acid-13C6
OR1075460	Sodium a-ketoisocaproic acid-13C6
OR1075436	Homovanillic acid-13C6,18O

Catalog	Name
HY-N1428S1-01	Citric acid-13C6
B7297-500000	Citric acid