CHEBI:231473 - (1S,3bR,4R,5aR,9aR,9bR,11aS)-1-(1-hydroxy-4-oxobutan-2-yl)-3b,6,6,9a,11a-pentamethyl-7-oxo-1H,2H,3bH,4H,5H,5aH,6H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-4-yl acetate

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ChEBI Name (1S,3bR,4R,5aR,9aR,9bR,11aS)-1-(1-hydroxy-4-oxobutan-2-yl)-3b,6,6,9a,11a-pentamethyl-7-oxo-1H,2H,3bH,4H,5H,5aH,6H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-4-yl acetate
ChEBI ID CHEBI:231473
ChEBI ASCII Name (1S,3bR,4R,5aR,9aR,9bR,11aS)-1-(1-hydroxy-4-oxobutan-2-yl)-3b,6,6,9a,11a-pentamethyl-7-oxo-1H,2H,3bH,4H,5H,5aH,6H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-4-yl acetate
Stars This entity has been manually annotated by a third party.
Submitter Kristian Axelsen
Supplier Information
Download Molfile XML SDF
Formula C28H40O5
Net Charge 0
Average Mass 456.623
Monoisotopic Mass 456.28757
InChI InChI=1S/C28H40O5/c1-17(31)33-24-15-22-25(2,3)23(32)10-13-27(22,5)21-9-12-26(4)19(18(16-30)11-14-29)7-8-20(26)28(21,24)6/h8,10,13-14,18-19,21-22,24,30H,7,9,11-12,15-16H2,1-6H3/t18?,19-,21+,22-,24+,26-,27+,28-/m0/s1
InChIKey GPXAIHWMFWUTGF-VYXIXSOMSA-N
SMILES C1=CC(C([C@]2([C@]1([C@@]3([C@@]([C@@H](C2)OC(C)=O)(C=4[C@@](CC3)([C@@](CC4)(C(CO)CC=O)[H])C)C)[H])C)[H])(C)C)=O
ChEBI Ontology
Outgoing (1S,3bR,4R,5aR,9aR,9bR,11aS)-1-(1-hydroxy-4-oxobutan-2-yl)-3b,6,6,9a,11a-pentamethyl-7-oxo-1H,2H,3bH,4H,5H,5aH,6H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-4-yl acetate (CHEBI:231473) is a acetate ester (CHEBI:47622)
(1S,3bR,4R,5aR,9aR,9bR,11aS)-1-(1-hydroxy-4-oxobutan-2-yl)-3b,6,6,9a,11a-pentamethyl-7-oxo-1H,2H,3bH,4H,5H,5aH,6H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-4-yl acetate (CHEBI:231473) is a tetracyclic triterpenoid (CHEBI:26893)
Synonym Source
(1S,3bR,4R,5aR,9aR,9bR,11aS)-1-(1-hydroxy-4-oxobutan-2-yl)-3b,6,6,9a,11a-pentamethyl-7-oxo-1H,2H,3bH,4H,5H,5aH,6H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-4-yl acetate UniProt
Citation Waiting for Citations Type Source
36701471 PubMed citation SUBMITTER