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CHEBI:168122 - Cyrneine A

ChEBI IDCHEBI:168122
ChEBI NameCyrneine A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H28O3
Net Charge0
Average Mass316.441
Monoisotopic Mass316.20384
SMILESCC(C)C1=C2C3=CC=C(C=O)C[C@H](O)[C@]3(C)CC[C@@]2(C)[C@H](O)C1
InChIInChI=1S/C20H28O3/c1-12(2)14-10-17(23)20(4)8-7-19(3)15(18(14)20)6-5-13(11-21)9-16(19)22/h5-6,11-12,16-17,22-23H,7-10H2,1-4H3/t16-,17+,19+,20-/m0/s1
InChIKeyIXBCZHOTZLYJDA-CUDHKJQZSA-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)
Cyrneine A (CHEBI:168122) is a diterpenoid (CHEBI:23849)
IUPAC Name 
(3R,3aR,5aR,6S)-3,6-dihydroxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carbaldehyde
Manual XrefsDatabases
10172891ChemSpider