EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:201069 - Cytosporin I

ChEBI IDCHEBI:201069
ChEBI NameCytosporin I
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H32O7
Net Charge0
Average Mass396.480
Monoisotopic Mass396.21480
SMILESCCCC(O)CC=CC1=C(COC(C)=O)[C@@H]2OC(C)(C)[C@@H](O)C[C@@]23O[C@H]3[C@@H]1O
InChIInChI=1S/C21H32O7/c1-5-7-13(23)8-6-9-14-15(11-26-12(2)22)18-21(19(28-21)17(14)25)10-16(24)20(3,4)27-18/h6,9,13,16-19,23-25H,5,7-8,10-11H2,1-4H3/t13?,16-,17+,18-,19-,21+/m0/s1
InChIKeyGUSAZRCIYCSTRL-XKSFVCNZSA-N
Species of MetaboliteComponentSourceComments
Pseudopestalotiopsis theae (ncbitaxon:218556) - DOI (10.1016/j.tetlet.2013.10.005)
ChEBI Ontology
Outgoing Relation(s)
Cytosporin I (CHEBI:201069) is a oxanes (CHEBI:46942)
IUPAC Name 
[(1aS,2R,4aS,7S,8aR)-2,7-dihydroxy-3-(4-hydroxyhept-1-enyl)-6,6-dimethyl-2,4a,7,8-tetrahydro-1aH-oxireno[2,3-e]chromen-4-yl]methyl acetate