CHEBI:191082 - Caulophyllogenin

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Caulophyllogenin
ChEBI ID CHEBI:191082
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C30H48O5
Net Charge 0
Average Mass 488.709
Monoisotopic Mass 488.35017
InChI InChI=1S/C30H48O5/c1-25(2)13-14-30(24(34)35)19(15-25)18-7-8-21-26(3)11-10-22(32)27(4,17-31)20(26)9-12-28(21,5)29(18,6)16-23(30)33/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20+,21+,22-,23+,26-,27-,28+,29+,30+/m0/s1
InChIKey FABOBEOYNMHSHB-UAWZMHPWSA-N
SMILES O[C@@H]1C[C@]2([C@]3([C@@]([C@@]4([C@@](CC3)([C@@]([C@@H](O)CC4)(CO)C)[H])C)(CC=C2[C@]5([C@@]1(CCC(C5)(C)C)C(O)=O)[H])[H])C)C
Metabolite of Species Details
Rattus norvegicus (NCBI:txid10116) Found in INS-1 cell (BTO:0002135). See: MetaboLights Study
ChEBI Ontology
Outgoing Caulophyllogenin (CHEBI:191082) is a triterpenoid (CHEBI:36615)
IUPAC Name
(4aR,5R,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-5,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Manual Xrefs Databases
5VN PDBeChem
94216 ChemSpider
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Registry Number Type Source
52936-64-8 CAS Registry Number ChemIDplus