EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:221339 - Warkmycin CS1

ChEBI IDCHEBI:221339
ChEBI NameWarkmycin CS1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H65NO22
Net Charge0
Average Mass1008.033
Monoisotopic Mass1007.39982
SMILESCO[C@@H]1C[C@@H](O[C@H]2C=C(C)[C@@H](O)[C@]3(O)[C@@H](OC(C)=O)[C@@H](O)C4=C(C(=O)c5ccc([C@H]6C[C@@H](O[C@H]7C[C@](C)(O)[C@H](O[C@H]8CC[C@H](OC(N)=O)[C@@H](C)O8)[C@@H](C)O7)[C@H](O)[C@@H](C)O6)c(O)c5C4=O)[C@]23O)O[C@@H](C)[C@H]1O
InChIInChI=1S/C48H65NO22/c1-17-13-29(70-31-15-27(62-8)36(51)20(4)65-31)47(60)35-34(41(56)44(67-22(6)50)48(47,61)42(17)57)40(55)33-24(39(35)54)10-9-23(38(33)53)26-14-28(37(52)19(3)63-26)68-32-16-46(7,59)43(21(5)66-32)71-30-12-11-25(18(2)64-30)69-45(49)58/h9-10,13,18-21,25-32,36-37,41-44,51-53,56-57,59-61H,11-12,14-16H2,1-8H3,(H2,49,58)/t18-,19-,20+,21-,25+,26-,27-,28-,29+,30+,31-,32+,36-,37-,41+,42-,43-,44+,46+,47-,48+/m1/s1
InChIKeyBVFQLQJRBYDONH-DDEJJMJQSA-N
Species of MetaboliteComponentSourceComments
Streptomycesspecies (ncbitaxon:1931) - PubMed (29441046)
ChEBI Ontology
Outgoing Relation(s)
Warkmycin CS1 (CHEBI:221339) is a anthraquinone (CHEBI:22580)
Warkmycin CS1 (CHEBI:221339) is a glycoside (CHEBI:24400)
IUPAC Name 
[(1S,4R,4aS,5S,6S,12bS)-9-[(2R,4R,5R,6R)-4-[(2S,4S,5R,6R)-5-[(2S,5S,6R)-5-carbamoyloxy-6-methyloxan-2-yl]oxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]-4,4a,6,8,12b-pentahydroxy-1-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3-methyl-7,12-dioxo-1,4,5,6-tetrahydrobenzo[a]anthracen-5-yl] acetate
Manual XrefsDatabases
92169445ChemSpider