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CHEBI:217869 - Caldorin

ChEBI IDCHEBI:217869
ChEBI NameCaldorin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC19H31NO2
Net Charge0
Average Mass305.462
Monoisotopic Mass305.23548
SMILESCCC[C@]1(O)C=C[C@@H]2CC=CC[C@@H]2[C@H]1C(=O)NCCC(C)C
InChIInChI=1S/C19H31NO2/c1-4-11-19(22)12-9-15-7-5-6-8-16(15)17(19)18(21)20-13-10-14(2)3/h5-6,9,12,14-17,22H,4,7-8,10-11,13H2,1-3H3,(H,20,21)/t15-,16-,17-,19-/m0/s1
InChIKeyPLVLPRNEONNYSF-DWRORGKVSA-N
Species of MetaboliteComponentSourceComments
Caldora penicillata (ncbitaxon:1702241) - DOI (10.1016/j.tetlet.2018.02.046)
ChEBI Ontology
Outgoing Relation(s)
Caldorin (CHEBI:217869) is a tertiary alcohol (CHEBI:26878)
IUPAC Name 
(1R,2S,4aS,8aS)-2-hydroxy-N-(3-methylbutyl)-2-propyl-4a,5,8,8a-tetrahydro-1H-naphthalene-1-carboxamide
Manual XrefsDatabases
78439411ChemSpider