CHEBI:177433 - actodigin

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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 actodigin
ChEBI ID CHEBI:177433
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C29H44O9
Net Charge 0
Average Mass 536.662
Monoisotopic Mass 536.29853
InChI InChI=1S/C29H44O9/c1-27-9-5-16(37-26-24(33)23(32)22(31)21(14-30)38-26)13-15(27)3-4-20-19(27)6-10-28(2)18(7-11-29(20,28)35)17-8-12-36-25(17)34/h8,15-16,18-24,26,30-33,35H,3-7,9-14H2,1-2H3/t15-,16+,18-,19+,20-,21-,22-,23+,24-,26-,27+,28-,29+/m1/s1
InChIKey ACLJAFRNPZVVIW-ADFGDECNSA-N
SMILES O[C@@]12[C@]3([C@@]([C@@]4([C@](CC3)(C[C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)CC4)[H])C)(CC[C@@]1([C@H](CC2)C6=CCOC6=O)C)[H])[H]
Metabolite of Species Details
Sus scrofa (NCBI:txid9823) Found in sausage (ENVO:00002166). See: MetaboLights Study
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via saponin )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing actodigin (CHEBI:177433) is a steroid saponin (CHEBI:61655)
IUPAC Name
4-[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-uran-5-one
Manual Xrefs Databases
10128567 ChemSpider
D02763 KEGG DRUG
View more database links
Registry Number Type Source
36983-69-4 CAS Registry Number ChemIDplus