CHEBI:202240 - Warkmycin

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Warkmycin
ChEBI ID CHEBI:202240
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C50H67NO23
Net Charge 0
Average Mass 1050.070
Monoisotopic Mass 1049.41039
InChI InChI=1S/C50H67NO23/c1-18-14-31(72-33-16-30(64-9)43(21(4)67-33)74-47(51)60)49(62)37-36(42(59)46(70-24(7)53)50(49,63)44(18)69-23(6)52)41(58)35-26(40(37)57)11-10-25(39(35)56)28-15-29(38(55)20(3)65-28)71-34-17-48(8,61)45(22(5)68-34)73-32-13-12-27(54)19(2)66-32/h10-11,14,19-22,27-34,38,42-46,54-56,59,61-63H,12-13,15-17H2,1-9H3,(H2,51,60)/t19-,20-,21+,22-,27+,28-,29-,30-,31+,32+,33-,34+,38-,42+,43-,44-,45-,46+,48+,49-,50+/m1/s1
InChIKey GCXASLJTVIGYQE-RZXNCXFJSA-N
SMILES O=C1C2=C(C(=O)C3=C1[C@@]4(O)[C@](O)([C@H](OC(=O)C)C(C)=C[C@@H]4O[C@H]5O[C@H]([C@@H](OC(=O)N)[C@@H](C5)OC)C)[C@H]([C@H]3O)OC(=O)C)C(O)=C([C@@H]6O[C@@H]([C@@H](O)[C@@H](C6)O[C@@H]7O[C@@H]([C@@H](O[C@@H]8O[C@@H]([C@@H](O)CC8)C)[C@](C7)(O)C)C)C)C=C2
Metabolite of Species Details
Streptomyces (NCBI:txid1883) See: PubMed
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via saponin )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Warkmycin (CHEBI:202240) is a steroid saponin (CHEBI:61655)
IUPAC Name
[(1S,4R,4aS,5S,6S,12bS)-4-acetyloxy-1-[(2R,4R,5R,6S)-5-carbamoyloxy-4-methoxy-6-methyloxan-2-yl]oxy-4a,6,8,12b-tetrahydroxy-9-[(2R,4R,5R,6R)-5-hydroxy-4-[(2S,4S,5R,6R)-4-hydroxy-5-[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]-3-methyl-7,12-dioxo-1,4,5,6-tetrahydrobenzo[a]anthracen-5-yl] acetate
Manual Xref Database
78440882 ChemSpider
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