EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:175689 - 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid

ChEBI IDCHEBI:175689
ChEBI Name19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H42O5
Net Charge0
Average Mass470.650
Monoisotopic Mass470.30322
SMILESC[C@@H]1CC[C@]2(C(=O)O)CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@@]34C)C2C1(C)O
InChIInChI=1S/C29H42O5/c1-16-7-13-29(24(32)33)14-8-18-17(22(29)28(16,6)34)15-19(30)23-26(18,4)11-9-20-25(2,3)21(31)10-12-27(20,23)5/h15-16,18,20,22-23,34H,7-14H2,1-6H3,(H,32,33)/t16-,18?,20?,22?,23?,26+,27+,28?,29+/m1/s1
InChIKeyLEDUTIHVUWXGHW-OVFLEQCASA-N
ChEBI Ontology
Outgoing Relation(s)
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid (CHEBI:175689) is a cyclohexenones (CHEBI:48953)
IUPAC Name 
(2R,4aR,6bS,12aS)-1-hydroxy-1,2,6b,9,9,12a-hexamethyl-10,13-dioxo-3,4,5,6,6a,6a,7,8,8a,11,12,14b-dodecahydro-2H-picene-4a-carboxylic acid