EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:212106 - Secomilbemycin D

ChEBI IDCHEBI:212106
ChEBI NameSecomilbemycin D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H42O6
Net Charge0
Average Mass510.671
Monoisotopic Mass510.29814
SMILESC/C(=C\C[C@@H]1C[C@H](O)C[C@]2(CC[C@H](C)[C@@H](C)O2)O1)C[C@@H](C)/C=C/C=C1/COC(=O)c2cc(C)c(O)cc21
InChIInChI=1S/C31H42O6/c1-19(7-6-8-24-18-35-30(34)28-14-22(4)29(33)16-27(24)28)13-20(2)9-10-26-15-25(32)17-31(37-26)12-11-21(3)23(5)36-31/h6-9,14,16,19,21,23,25-26,32-33H,10-13,15,17-18H2,1-5H3/b7-6+,20-9+,24-8-/t19-,21-,23+,25-,26+,31-/m0/s1
InChIKeyIBVJSVVYWINUJP-XJZPEPCSSA-N
Species of MetaboliteComponentSourceComments
Streptomyces bingchenggensis (ncbitaxon:379067) - PubMed (20183296)
ChEBI Ontology
Outgoing Relation(s)
Secomilbemycin D (CHEBI:212106) is a 2-benzopyran (CHEBI:38444)
IUPAC Name 
(4E)-6-hydroxy-4-[(2E,4R,6E)-8-[(2R,4S,6R,8R,9S)-4-hydroxy-8,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4,6-dimethylocta-2,6-dienylidene]-7-methylisochromen-1-one
Manual XrefsDatabases
78438539ChemSpider