EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:208021 - Cladosporisteroid A

ChEBI IDCHEBI:208021
ChEBI NameCladosporisteroid A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H44O5
Net Charge0
Average Mass460.655
Monoisotopic Mass460.31887
SMILESC[C@@H]([C@@H](O)[C@@H](O)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)(C)O
InChIInChI=1S/C28H44O5/c1-16(25(2,3)32)23(30)24(31)28(6,33)22-10-9-20-19-8-7-17-15-18(29)11-13-26(17,4)21(19)12-14-27(20,22)5/h7-8,15-16,19-24,30-33H,9-14H2,1-6H3/t16-,19-,20-,21-,22-,23+,24+,26-,27-,28+/m0/s1
InChIKeySZOUQAKVOGMLFN-AAZRRUSXSA-N
Species of MetaboliteComponentSourceComments
Cladosporium (ncbitaxon:5498) - PubMed (29223616)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Cladosporisteroid A (CHEBI:208021) is a bile acid (CHEBI:3098)
IUPAC Name 
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(2R,3R,4R,5S)-2,3,4,6-tetrahydroxy-5,6-dimethylheptan-2-yl]-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
Manual XrefsDatabases
71048971ChemSpider