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CHEBI:168083 - Macrocarpal I

ChEBI IDCHEBI:168083
ChEBI NameMacrocarpal I
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H42O7
Net Charge0
Average Mass490.637
Monoisotopic Mass490.29305
SMILES[H][C@@]1(C(C)(C)O)CC[C@]2(C)[C@@]([H])(C1)[C@](C)(O)CC[C@@]2([H])[C@@H](CC(C)C)c1c(O)c(C=O)c(O)c(C=O)c1O
InChIInChI=1S/C28H42O7/c1-15(2)11-17(22-24(32)18(13-29)23(31)19(14-30)25(22)33)20-8-10-28(6,35)21-12-16(26(3,4)34)7-9-27(20,21)5/h13-17,20-21,31-35H,7-12H2,1-6H3/t16-,17-,20+,21-,27+,28-/m1/s1
InChIKeyPXQFFMATXFLUPK-WFKARHRNSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
Macrocarpal I (CHEBI:168083) is a eudesmane sesquiterpenoid (CHEBI:62508)
IUPAC Name 
5-[(1R)-1-[(1S,4R,4aR,6R,8aS)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
Manual XrefsDatabases
8158640ChemSpider