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CHEBI:199823 - Scabronine B

ChEBI IDCHEBI:199823
ChEBI NameScabronine B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC34H38O7
Net Charge0
Average Mass558.671
Monoisotopic Mass558.26175
SMILESCC(C)C1=C2[C@H]3C[C@@H](OC(=O)c4ccccc4)C(COC(=O)c4ccccc4)=C[C@H](O)[C@]3(C)CC[C@@]2(C(=O)O)CC1
InChIInChI=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
InChIKeyRIFCQBXYULQNTC-MVKHKYTLSA-N
Species of MetaboliteComponentSourceComments
Sarcodon scabrosus (ncbitaxon:178525) - DOI (10.1016/s0040-4020(98)83045-7)
ChEBI Ontology
Outgoing Relation(s)
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
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8048167ChemSpider