CHEBI:210596 - 1-acetoxychevalone C

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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 1-acetoxychevalone C
ChEBI ID CHEBI:210596
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H42O7
Net Charge 0
Average Mass 514.659
Monoisotopic Mass 514.29305
InChI InChI=1S/C30H42O7/c1-16-13-20(33)19-14-23-28(6)11-9-21-27(4,5)24(35-17(2)31)15-25(36-18(3)32)30(21,8)22(28)10-12-29(23,7)37-26(19)34-16/h13,21-25H,9-12,14-15H2,1-8H3/t21-,22-,23-,24-,25+,28+,29-,30-/m0/s1
InChIKey VPBJICBXNDLSCK-AWQWWIMYSA-N
SMILES O=C1C2=C(OC(=C1)C)O[C@]3(CC[C@H]4[C@]([C@@H]3C2)(CC[C@@H]5[C@@]4([C@H](OC(=O)C)C[C@H](OC(=O)C)C5(C)C)C)C)C
Metabolite of Species Details
Neosartorya (NCBI:txid36629) See: PubMed
ChEBI Ontology
Outgoing 1-acetoxychevalone C (CHEBI:210596) is a organic heterotricyclic compound (CHEBI:26979)
1-acetoxychevalone C (CHEBI:210596) is a organooxygen compound (CHEBI:36963)
IUPAC Name
[(1R,2S,11S,14S,15R,16R,18S,20S)-16-acetyloxy-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-18-yl] acetate
Manual Xref Database
78442038 ChemSpider
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