Depositor: KEGG
External ID: C08350

Molecular Weight	194.1394 [g/mol]
Molecular Formula	C6H10O7
XLogP3-AA	-2.3
H-Bond Donor	5
H-Bond Acceptor	7
Rotatable Bond Count	1
Exact Mass	194.042653
MonoIsotopic Mass	194.042653
Topological Polar Surface Area	128
Heavy Atom Count	13
Formal Charge	0
Complexity	205
Isotope Atom Count	0
Defined Atom StereoCenter Count	5
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

IUPAC Name: (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
Canonical SMILES: C1(C(C(OC(C1O)O)C(=O)O)O)O
Isomeric SMILES: [C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)O)C(=O)O)O)O
InChI: InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,
11)/t1-,2-,3+,4-,6+/m0/s1
InChIKey: AEMOLEFTQBMNLQ-QIUUJYRFSA-N

SID 10547   
CID 441478   
Related Substances:

Similar Substances: 844 Links

ChEBI: 28860
PDB-CCD: BDP