CHEBI:207010 - Kalihinol J

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ChEBI Name Kalihinol J
ChEBI ID CHEBI:207010
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H35ClN2O3S
Net Charge 0
Average Mass 443.040
Monoisotopic Mass 442.20569
InChI InChI=1S/C22H35ClN2O3S/c1-19(2)16(23)8-11-22(5,28-19)15-6-9-20(3,25-13-29)14-7-10-21(4,27)18(17(14)15)24-12-26/h12,14-18,27H,6-11H2,1-5H3,(H,24,26)/t14-,15-,16-,17-,18+,20+,21+,22+/m0/s1
InChIKey JJCHVOBKBZMVBH-JJAPNAJXSA-N
SMILES Cl[C@@H]1C(O[C@]([C@@H]2[C@H]3[C@@H](NC=O)[C@](O)(CC[C@@H]3[C@@](N=C=S)(C)CC2)C)(C)CC1)(C)C
Metabolite of Species Details
Bacillus (NCBI:txid1386) See: DOI
ChEBI Ontology
Outgoing Kalihinol J (CHEBI:207010) is a diterpenoid (CHEBI:23849)
IUPAC Name
N-[(1R,2R,4aS,5R,8S,8aS)-8-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-2-hydroxy-5-isothiocyanato-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]ormamide
Manual Xref Database
8179081 ChemSpider
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