EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:205067 - Sumalarin A

ChEBI IDCHEBI:205067
ChEBI NameSumalarin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H26O8S
Net Charge0
Average Mass426.487
Monoisotopic Mass426.13484
SMILESCOC(=O)[C@H](O)CS[C@H]1CCC[C@H](C)OC(=O)Cc2cc(O)cc(O)c2C(=O)C1
InChIInChI=1S/C20H26O8S/c1-11-4-3-5-14(29-10-17(24)20(26)27-2)9-16(23)19-12(7-18(25)28-11)6-13(21)8-15(19)22/h6,8,11,14,17,21-22,24H,3-5,7,9-10H2,1-2H3/t11-,14-,17+/m0/s1
InChIKeyYXJPFYMQMMDSJU-PZSREKOKSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (24195466)
ChEBI Ontology
Outgoing Relation(s)
Sumalarin A (CHEBI:205067) is a macrolide (CHEBI:25106)
IUPAC Name 
methyl (2S)-3-[[(5S,9S)-13,15-dihydroxy-5-methyl-3,11-dioxo-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-9-yl]sulanyl]-2-hydroxypropanoate
Manual XrefsDatabases
30771276ChemSpider