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CHEBI:221345 - Warkmycin CS2

Default Structure
ChEBI IDCHEBI:221345
ChEBI NameWarkmycin CS2
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC50H67NO23
Net Charge0
Average Mass1050.070
Monoisotopic Mass1049.41039
SMILESCO[C@@H]1C[C@@H](O[C@H]2C=C(C)[C@@H](OC(C)=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/C50H67NO23/c1-18-14-31(73-33-16-29(64-9)38(54)21(4)67-33)49(62)37-36(43(59)46(70-24(7)53)50(49,63)44(18)69-23(6)52)42(58)35-26(41(37)57)11-10-25(40(35)56)28-15-30(39(55)20(3)65-28)71-34-17-48(8,61)45(22(5)68-34)74-32-13-12-27(19(2)66-32)72-47(51)60/h10-11,14,19-22,27-34,38-39,43-46,54-56,59,61-63H,12-13,15-17H2,1-9H3,(H2,51,60)/t19-,20-,21+,22-,27+,28-,29-,30-,31+,32+,33-,34+,38-,39-,43+,44-,45-,46+,48+,49-,50+/m1/s1
InChIKeyLNDXRPIAVUVECK-VQVSLIPMSA-N
Species of MetaboliteComponentSourceComments
Streptomycesspecies (ncbitaxon:1931) - PubMed (29441046)
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
Warkmycin CS2 (CHEBI:221345) is a steroid saponin (CHEBI:61655)
IUPAC Name 
[(1S,4R,4aS,5S,6S,12bS)-4-acetyloxy-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]-4a,6,8,12b-tetrahydroxy-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