EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:190252 - Kalihinol A

ChEBI IDCHEBI:190252
ChEBI NameKalihinol A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H33ClN2O2
Net Charge0
Average Mass392.971
Monoisotopic Mass392.22306
SMILES[H][C@]1([C@@]2(C)CC[C@@H](Cl)C(C)(C)O2)CC[C@](C)([N+]#[C-])[C@@]2([H])CC[C@@](C)(O)[C@H]([N+]#[C-])[C@]12[H]
InChIInChI=1S/C22H33ClN2O2/c1-19(2)16(23)10-13-22(5,27-19)15-8-11-20(3,25-7)14-9-12-21(4,26)18(24-6)17(14)15/h14-18,26H,8-13H2,1-5H3/t14-,15-,16+,17-,18+,20-,21+,22+/m0/s1
InChIKeyULUHGZAAPMJKNO-JVKCDKLRSA-N
Species of MetaboliteComponentSourceComments
Synechococcus elongatus PCC 7942 (ncbitaxon:32046) cell culture (BTO:0000214) MetaboLights (MTBLS2825)
ChEBI Ontology
Outgoing Relation(s)
Kalihinol A (CHEBI:190252) is a diterpenoid (CHEBI:23849)
IUPAC Name 
(1R,2R,4aS,5S,8S,8aS)-8-[(2R,5R)-5-chloro-2,6,6-trimethyloxan-2-yl]-1,5-diisocyano-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol
Manual XrefsDatabases
160923ChemSpider
Registry NumbersSources
CAS:91294-83-6ChemIDplus