EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:212451 - 12beta-chloro-3,9alpha,11beta,13beta,16-pentahydroxy-8,9,10,11,12,13-hexahydro-6(7H)-one

ChEBI IDCHEBI:212451
ChEBI Name12beta-chloro-3,9alpha,11beta,13beta,16-pentahydroxy-8,9,10,11,12,13-hexahydro-6(7H)-one
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H17ClO6
Net Charge0
Average Mass388.803
Monoisotopic Mass388.07137
SMILESO=C1CC[C@]2(O)c3c(ccc(O)c31)-c1ccc(O)c3c1C2[C@@H](O)[C@@H](Cl)[C@H]3O
InChIInChI=1S/C20H17ClO6/c21-17-18(25)14-10(23)3-1-7-8-2-4-9(22)13-11(24)5-6-20(27,15(8)13)16(12(7)14)19(17)26/h1-4,16-19,22-23,25-27H,5-6H2/t16?,17-,18-,19+,20-/m0/s1
InChIKeyOQMIVAJGCRDGIC-JPSKQPRPSA-N
Species of MetaboliteComponentSourceComments
Alternaria (ncbitaxon:5598) - PubMed (28300771)
Roles Classification
Biological Role:
xenobiotic  A xenobiotic (Greek, xenos "foreign"; bios "life") is a compound that is foreign to a living organism. Principal xenobiotics include: drugs, carcinogens and various compounds that have been introduced into the environment by artificial means.
ChEBI Ontology
Outgoing Relation(s)
12beta-chloro-3,9alpha,11beta,13beta,16-pentahydroxy-8,9,10,11,12,13-hexahydro-6(7H)-one (CHEBI:212451) is a phenanthrenes (CHEBI:25961)
IUPAC Name 
(10S,11R,12R,12bR)-11-chloro-4,9,10,12,12b-pentahydroxy-1,2,10,11,12,12a-hexahydroperylen-3-one
Manual XrefsDatabases
61708485ChemSpider