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CHEBI:168713 - (2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid

Default Structure
ChEBI IDCHEBI:168713
ChEBI Name(2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H46O5
Net Charge0
Average Mass486.693
Monoisotopic Mass486.33452
SMILES[H][C@]12C3=CCC4[C@@]5(C)CC(O)C(=O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]1(C(=O)O)CC[C@](C)(O)[C@@H]2C
InChIInChI=1S/C30H46O5/c1-17-22-18-8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)10-11-28(21,6)27(18,5)12-14-30(22,24(33)34)15-13-29(17,7)35/h8,17,19-22,31,35H,9-16H2,1-7H3,(H,33,34)/t17-,19?,20?,21?,22+,26+,27-,28-,29+,30-/m1/s1
InChIKeyUYHSBQDAYWOYNS-LDQQKAIHSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
(2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid (CHEBI:168713) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(1R,2S,4aR,6aS,6bR,12aR,14bS)-2,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
Manual XrefsDatabases
35014178ChemSpider
HMDB0036652HMDB