EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:188034 - Ptilosteroid A

ChEBI IDCHEBI:188034
ChEBI NamePtilosteroid A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H34O8S
Net Charge0
Average Mass446.562
Monoisotopic Mass446.19744
SMILES[H][C@]12CC[C@]3(C)[C@@H](C=C)[C@@H](O)[C@@H](O)[C@@]3([H])[C@]1([H])CC[C@@]1([H])[C@@H](O)[C@@H](O)[C@@H](OS(=O)(=O)O)C[C@]21C
InChIInChI=1S/C21H34O8S/c1-4-11-16(22)19(25)15-10-5-6-13-17(23)18(24)14(29-30(26,27)28)9-21(13,3)12(10)7-8-20(11,15)2/h4,10-19,22-25H,1,5-9H2,2-3H3,(H,26,27,28)/t10-,11+,12+,13+,14+,15-,16-,17-,18+,19+,20-,21-/m1/s1
InChIKeyQRMSSNGYWMVNBN-CNBQIQBMSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood plasma (BTO:0000131) MetaboLights (MTBLS2224)
ChEBI Ontology
Outgoing Relation(s)
Ptilosteroid A (CHEBI:188034) is a steroid sulfate (CHEBI:16158)
IUPAC Name 
[(2S,3R,4R,5R,8R,9S,10R,13R,14S,15S,16R,17R)-17-ethenyl-3,4,15,16-tetrahydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] hydrogen sulate
Manual XrefsDatabases
26374735ChemSpider
LMST02030212LIPID MAPS