CHEBI:168172 - 16beta-16-Hydroxy-3-oxo-1,12-oleanadien-28-oic acid

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ChEBI Name 16beta-16-Hydroxy-3-oxo-1,12-oleanadien-28-oic acid
ChEBI ID CHEBI:168172
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H44O4
Net Charge 0
Average Mass 468.678
Monoisotopic Mass 468.32396
InChI InChI=1S/C30H44O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h8,11-12,19-21,23,32H,9-10,13-17H2,1-7H3,(H,33,34)
InChIKey DFSIQVYXMRYQGI-UHFFFAOYSA-N
SMILES OC1C2(C(C=3C(C4(C(C5(C(CC4)C(C(=O)C=C5)(C)C)C)CC3)C)(C1)C)CC(CC2)(C)C)C(O)=O
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing 16beta-16-Hydroxy-3-oxo-1,12-oleanadien-28-oic acid (CHEBI:168172) is a triterpenoid (CHEBI:36615)
IUPAC Name
5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-4a-carboxylic acid
Manual Xrefs Databases
35015009 ChemSpider
HMDB0040711 HMDB
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