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CHEBI:175704 - Macrocarpal B

ChEBI IDCHEBI:175704
ChEBI NameMacrocarpal B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H40O6
Net Charge0
Average Mass472.622
Monoisotopic Mass472.28249
SMILES[H][C@@]12CC[C@](C)([C@H](CC(C)C)c3c(O)c(C=O)c(O)c(C=O)c3O)[C@@]1([H])[C@]1([H])C(C)(C)[C@]1([H])CC[C@@]2(C)O
InChIInChI=1S/C28H40O6/c1-14(2)11-19(20-24(32)15(12-29)23(31)16(13-30)25(20)33)27(5)9-7-18-22(27)21-17(26(21,3)4)8-10-28(18,6)34/h12-14,17-19,21-22,31-34H,7-11H2,1-6H3/t17-,18-,19-,21-,22-,27-,28-/m1/s1
InChIKeyIBLPTYJTKWQCDX-NGLILROZSA-N
ChEBI Ontology
Outgoing Relation(s)
Macrocarpal B (CHEBI:175704) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name 
5-[(1S)-1-[(1aR,4R,4aR,7S,7aS,7bR)-4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
Manual XrefsDatabases
400193ChemSpider
Registry NumbersSources
CAS:142698-60-0ChemIDplus