CHEBI:176026 - Oxepahyperforin

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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 Oxepahyperforin
ChEBI ID CHEBI:176026
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C35H52O5
Net Charge 0
Average Mass 552.796
Monoisotopic Mass 552.38147
InChI InChI=1S/C35H52O5/c1-21(2)12-14-25-20-34(19-16-23(5)6)29(37)26(15-13-22(3)4)30-35(31(34)38,28(36)24(7)8)33(25,11)18-17-27(40-30)32(9,10)39/h12-13,16,24-25,27,39H,14-15,17-20H2,1-11H3/t25-,27-,33+,34+,35-/m0/s1
InChIKey SUFKQAGGNFAGTD-UXLXDXPVSA-N
SMILES O1C=2[C@@]3([C@@]([C@H](C[C@@](C3=O)(C(=O)C2CC=C(C)C)CC=C(C)C)CC=C(C)C)(CC[C@]1(C(O)(C)C)[H])C)C(=O)C(C)C
ChEBI Ontology
Outgoing Oxepahyperforin (CHEBI:176026) is a monoterpenoid (CHEBI:25409)
IUPAC Name
(1R,6S,9R,10S,13S)-6-(2-hydroxypropan-2-yl)-9-methyl-1,3,13-tris(3-methylbut-2-enyl)-10-(2-methylpropanoyl)-5-oxatricyclo[7.2.2.04,10]tridec-3-ene-2,11-dione
Manual Xref Database
8825718 ChemSpider
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