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CHEBI:222177 - Kanglemycin A

ChEBI IDCHEBI:222177
ChEBI NameKanglemycin A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC50H63NO19
Net Charge0
Average Mass982.042
Monoisotopic Mass981.39943
SMILESCC(=O)O[C@@H]1[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H]([C@@H](C)OC(=O)C(C)(C)CC(=O)O)/C=C/C=C(\C)C(=O)NC2=CC(=O)c3c(c(O)c(C)c4c3C(=O)[C@](C)(O/C=C/[C@H](O[C@@H]3C[C@@H]5OCO[C@@H]5[C@H](C)O3)[C@H]1C)O4)C2=O
InChIInChI=1S/C50H63NO19/c1-21-13-12-14-29(26(6)67-48(62)49(9,10)19-34(54)55)40(57)23(3)39(56)24(4)43(68-28(8)52)22(2)32(69-35-18-33-45(27(7)66-35)64-20-63-33)15-16-65-50(11)46(60)38-36-31(53)17-30(51-47(21)61)42(59)37(36)41(58)25(5)44(38)70-50/h12-17,22-24,26-27,29,32-33,35,39-40,43,45,56-58H,18-20H2,1-11H3,(H,51,61)(H,54,55)/b14-12+,16-15+,21-13+/t22-,23-,24+,26-,27+,29-,32+,33+,35-,39+,40-,43+,45-,50-/m1/s1
InChIKeyKRBOMQKIXLJMRA-DIXSRAFLSA-N
Species of MetaboliteComponentSourceComments
Nocardia (ncbitaxon:1817) - PubMed (3281924)
ChEBI Ontology
Outgoing Relation(s)
Kanglemycin A (CHEBI:222177) is a naphthofuran (CHEBI:39270)
IUPAC Name 
4-[(1R)-1-[(7R,9E,11S,12R,13R,14S,15S,16R,17R,18S,19E,21E)-11-[[(3aR,4S,6S,7aS)-4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-13-acetyloxy-2,15,17-trihydroxy-3,7,12,14,16,22-hexamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-18-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid
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