CHEBI:184145 - 9(11)-dehydroxyhecogenin

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 9(11)-dehydroxyhecogenin
ChEBI ID CHEBI:184145
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H44O4
Net Charge 0
Average Mass 444.656
Monoisotopic Mass 444.32396
InChI InChI=1S/C28H44O4/c1-6-21-24(32-27(4)12-9-17(2)16-31-27)14-23-20-8-7-18-13-19(29)10-11-26(18,3)22(20)15-25(30)28(21,23)5/h15,17-21,23-24,29H,6-14,16H2,1-5H3/t17-,18+,19+,20-,21+,23+,24+,26+,27+,28-/m1/s1
InChIKey BAGNTPMCFKRYDU-NKGGLEGASA-N
SMILES O([C@@H]1[C@@H]([C@@]2([C@]([C@]3(C([C@@]4([C@@](CC3)(C[C@@H](O)CC4)[H])C)=CC2=O)[H])(C1)[H])C)CC)[C@@]5(OC[C@@H](CC5)C)C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in serum (BTO:0001239). See: MetaboLights Study
ChEBI Ontology
Outgoing 9(11)-dehydroxyhecogenin (CHEBI:184145) is a triterpenoid (CHEBI:36615)
IUPAC Name
(3S,5S,8S,10S,13S,14S,16S,17R)-16-[(2S,5R)-2,5-dimethyloxan-2-yl]oxy-17-ethyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one
Manual Xref Database
LMST01080093 LIPID MAPS
View more database links