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CHEBI:197630 - Sesquicillin B

ChEBI IDCHEBI:197630
ChEBI NameSesquicillin B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC29H40O7
Net Charge0
Average Mass500.632
Monoisotopic Mass500.27740
SMILESC=C1CC[C@H]2[C@](C)(CC/C=C(\C)C(=O)O)[C@@H](OC(C)=O)CC[C@]2(C)[C@@H]1Cc1c(O)c(C)c(C)oc1=O
InChIInChI=1S/C29H40O7/c1-16-10-11-23-28(6,22(16)15-21-25(31)18(3)19(4)35-27(21)34)14-12-24(36-20(5)30)29(23,7)13-8-9-17(2)26(32)33/h9,22-24,31H,1,8,10-15H2,2-7H3,(H,32,33)/b17-9+/t22-,23-,24+,28-,29+/m1/s1
InChIKeyXDFBIURKLOXORC-IWTCPMMNSA-N
Species of MetaboliteComponentSourceComments
Albophoma (ncbitaxon:1635094) - PubMed (16156516)
ChEBI Ontology
Outgoing Relation(s)
Sesquicillin B (CHEBI:197630) is a diterpene lactone (CHEBI:49193)
IUPAC Name 
(E)-5-[(1S,2S,4aR,5R,8aR)-2-acetyloxy-5-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]-2-methylpent-2-enoic acid
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78436246ChemSpider