CHEBI:197151 - Halobetasol

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Halobetasol
ChEBI ID CHEBI:197151
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C22H27ClF2O4
Net Charge 0
Average Mass 428.900
Monoisotopic Mass 428.15659
InChI InChI=1S/C22H27ClF2O4/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)21(14,25)17(27)9-20(13,3)22(11,29)18(28)10-23/h4-5,7,11,13-14,16-17,27,29H,6,8-10H2,1-3H3/t11-,13-,14-,16-,17-,19-,20-,21-,22-/m0/s1
InChIKey LEHFPXVYPMWYQD-XHIJKXOTSA-N
SMILES ClCC(=O)[C@]1(O)[C@@]2([C@]([C@]3([C@](F)([C@@H](O)C2)[C@@]4(C([C@@H](F)C3)=CC(=O)C=C4)C)[H])(C[C@@H]1C)[H])C
Metabolite of Species Details
Cannabis sativa (NCBI:txid3483) Found in inflorescence (BTO:0000628). of strain Cannabis sativa var. DMG265 See: MetaboLights Study
Roles Classification
Biological Role(s): hormone
Originally referring to an endogenous compound that is formed in specialized organ or group of cells and carried to another organ or group of cells, in the same organism, upon which it has a specific regulatory function, the term is now commonly used to include non-endogenous, semi-synthetic and fully synthetic analogues of such compounds.
(via steroid hormone )
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ChEBI Ontology
Outgoing Halobetasol (CHEBI:197151) is a corticosteroid hormone (CHEBI:36699)
IUPAC Name
(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-6,9-diluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
Manual Xrefs Databases
4470691 ChemSpider
D08660 KEGG DRUG
DB00596 KEGG DRUG
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