3-dehydroquinate

3-dehydroquinate




Chemical Formula:
C7H9O6
Molecular Weight:
189.144 Daltons
Monoisotopic Mass:
190.0477380536 Daltons
SMILES:
C(=O)([O-])C1(O)(CC(=O)C(O)C(O)C1)
InChI:
1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/p-1/t3-,5+,7-/m1/s1
InChIKey:
WVMWZWGZRAXUBK-SYTVJDICSA-M

Synonyms
  • 3-dehydroquinic acid
  • 5-dehydroquinic acid
  • 5-dehydroquinate
  • 5-de-H-quinate
  • rel-(1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexanecarboxylate

Databases
MetaCyc:  DEHYDROQUINATE
RefMet:  3-Dehydroquinate
BiGG:  3dhq
HMDB:  HMDB12710
ChemSpider:  4573866
PubChem (CID):  5460271 439351
ChEBI:  32364 17947
KEGG:  C00944
CAS:  10534-44-8
Reactome:  964921
Seed:  cpd00699
MetaNetX:  MNXM478
3DMET:  B01357
NIKKAJI:  J93.942K
PDB-CCD:  DQA
KNApSAcK:  C00019664
PupChem (SID):  4196