CHEBI:216294 - Scabronine 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 Scabronine C
ChEBI ID CHEBI:216294
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C34H36O7
Net Charge 0
Average Mass 556.655
Monoisotopic Mass 556.24610
InChI InChI=1S/C34H36O7/c1-21(2)25-14-15-34(32(38)39)17-16-33(3)26(29(25)34)19-27(41-31(37)23-12-8-5-9-13-23)24(18-28(33)35)20-40-30(36)22-10-6-4-7-11-22/h4-13,18,21,26-27H,14-17,19-20H2,1-3H3,(H,38,39)/t26-,27-,33-,34+/m1/s1
InChIKey BHACRICJKFFIAH-ABENWPRUSA-N
SMILES O=C1C=C([C@H](OC(=O)C2=CC=CC=C2)C[C@H]3[C@]1(CC[C@@]4(C3=C(C(C)C)CC4)C(=O)O)C)COC(=O)C5=CC=CC=C5
Metabolite of Species Details
Sarcodon scabrosus (NCBI:txid178525) See: DOI
ChEBI Ontology
Outgoing Scabronine C (CHEBI:216294) is a diterpenoid (CHEBI:23849)
IUPAC Name
(3aS,5aR,9R,10aR)-9-benzoyloxy-8-(benzoyloxymethyl)-5a-methyl-6-oxo-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[g]indene-3a-carboxylic acid
Manual Xref Database
8228998 ChemSpider
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