EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:225528 - 7-Carboxypenicitrinol C

ChEBI IDCHEBI:225528
ChEBI Name7-Carboxypenicitrinol C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC16H20O6
Net Charge0
Average Mass308.330
Monoisotopic Mass308.12599
SMILESCC(=O)C[C@@H]1O[C@H](C)[C@@H](C)c2c(C)c(O)c(C(=O)O)c(O)c21
InChIInChI=1S/C16H20O6/c1-6(17)5-10-12-11(7(2)9(4)22-10)8(3)14(18)13(15(12)19)16(20)21/h7,9-10,18-19H,5H2,1-4H3,(H,20,21)/t7-,9-,10+/m1/s1
InChIKeyPKONROABJCPGSC-QNSHHTMESA-N
ChEBI Ontology
Outgoing Relation(s)
7-Carboxypenicitrinol C (CHEBI:225528) is a benzenes (CHEBI:22712)
7-Carboxypenicitrinol C (CHEBI:225528) is a carbonyl compound (CHEBI:36586)
IUPAC Name 
(1S,3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-1-(2-oxopropyl)-3,4-dihydro-1H-isochromene-7-carboxylic acid
Manual XrefsDatabases
30770801ChemSpider