CHEBI:203083 - (22E,24R)-3-acetoxy-19(10-->6)-abeo-ergosta-5,7,9,22-tetraen-3beta-OL

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 (22E,24R)-3-acetoxy-19(10-->6)-abeo-ergosta-5,7,9,22-tetraen-3beta-OL
ChEBI ID CHEBI:203083
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H44O2
Net Charge 0
Average Mass 436.680
Monoisotopic Mass 436.33413
InChI InChI=1S/C30H44O2/c1-18(2)19(3)8-9-20(4)28-12-13-29-27-16-21(5)26-17-23(32-22(6)31)10-11-24(26)25(27)14-15-30(28,29)7/h8-9,16,18-20,23,28-29H,10-15,17H2,1-7H3/b9-8+/t19-,20+,23-,28+,29-,30+/m0/s1
InChIKey CDIFLIYDTJYBDO-JZDBMQJNSA-N
SMILES O=C(O[C@@H]1CC2=C(C3=C([C@H]4[C@]([C@@H]([C@@H](/C=C/[C@@H](C(C)C)C)C)CC4)(C)CC3)C=C2C)CC1)C
Metabolite of Species Details
Colletotrichumspecies (NCBI:txid34409) See: PubMed
ChEBI Ontology
Outgoing (22E,24R)-3-acetoxy-19(10-->6)-abeo-ergosta-5,7,9,22-tetraen-3beta-OL (CHEBI:203083) is a cholestanoid (CHEBI:50401)
IUPAC Name
[(3S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,13-dimethyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
Manual Xref Database
27023899 ChemSpider
View more database links