CHEBI:218740 - Thyrsiferyl-23-acetate

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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 Thyrsiferyl-23-acetate
ChEBI ID CHEBI:218740
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C32H55BrO8
Net Charge 0
Average Mass 647.688
Monoisotopic Mass 646.30803
InChI InChI=1S/C32H55BrO8/c1-20(34)38-28(4,5)23-14-18-30(7,39-23)22(35)13-16-29(6,36)24-10-11-25-31(8,40-24)19-15-26(37-25)32(9)17-12-21(33)27(2,3)41-32/h21-26,35-36H,10-19H2,1-9H3/t21-,22+,23+,24?,25-,26-,29?,30+,31+,32+/m0/s1
InChIKey CFIPFJIKZAGWFH-BKVFCTNJSA-N
SMILES Br[C@@H]1C(O[C@]([C@H]2O[C@@H]3[C@@](OC(C(O)(CC[C@@H](O)[C@@]4(O[C@@H](C(OC(=O)C)(C)C)CC4)C)C)CC3)(C)CC2)(C)CC1)(C)C
ChEBI Ontology
Outgoing Thyrsiferyl-23-acetate (CHEBI:218740) is a triterpenoid (CHEBI:36615)
IUPAC Name
2-[(2R,5R)-5-[(1R)-4-[(2S,4aR,8aS)-2-[(2R,5S)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1,4-dihydroxypentyl]-5-methyloxolan-2-yl]propan-2-yl acetate
Manual Xref Database
78438165 ChemSpider
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