CHEBI:199823 - Scabronine B

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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 B
ChEBI ID CHEBI:199823
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C34H38O7
Net Charge 0
Average Mass 558.671
Monoisotopic Mass 558.26175
InChI InChI=1S/C34H38O7/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/h4-13,18,21,26-28,35H,14-17,19-20H2,1-3H3,(H,38,39)/t26-,27-,28+,33-,34+/m1/s1
InChIKey RIFCQBXYULQNTC-MVKHKYTLSA-N
SMILES O=C(O[C@H]1C(=C[C@H](O)[C@]2([C@H](C1)C3=C(C(C)C)CC[C@]3(C(=O)O)CC2)C)COC(=O)C4=CC=CC=C4)C5=CC=CC=C5
Metabolite of Species Details
Sarcodon scabrosus (NCBI:txid178525) See: DOI
ChEBI Ontology
Outgoing Scabronine B (CHEBI:199823) is a diterpenoid (CHEBI:23849)
IUPAC Name
(3aS,5aR,6S,9R,10aR)-9-benzoyloxy-8-(benzoyloxymethyl)-6-hydroxy-5a-methyl-1-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[g]indene-3a-carboxylic acid
Manual Xref Database
8048167 ChemSpider
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