CHEBI:221428 - Aldgamycin E

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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 Aldgamycin E
ChEBI ID CHEBI:221428
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C37H58O15
Net Charge 0
Average Mass 742.856
Monoisotopic Mass 742.37757
InChI InChI=1S/C37H58O15/c1-17-10-13-27(39)47-21(5)24(16-45-34-32(44-9)31(43-8)28(40)22(6)48-34)30-26(50-30)12-11-25(38)18(2)14-19(3)29(17)51-35-33(41)37(15-20(4)46-35)23(7)49-36(42)52-37/h10,13,17-24,26,28-35,40-41H,11-12,14-16H2,1-9H3/b13-10+/t17?,18?,19?,20-,21?,22-,23+,24?,26?,28-,29?,30?,31-,32-,33+,34-,35+,37+/m1/s1
InChIKey OQBVBRTUEKMEAX-LKOMEXITSA-N
SMILES O=C1OC(C(C2OC2CCC(=O)C(CC(C(C(C=C1)C)O[C@@H]3O[C@@H](C[C@]4([C@H]3O)OC(=O)O[C@H]4C)C)C)C)CO[C@@H]5O[C@@H]([C@@H](O)[C@H]([C@H]5OC)OC)C)C
ChEBI Ontology
Outgoing Aldgamycin E (CHEBI:221428) is a macrolide (CHEBI:25106)
IUPAC Name
(6E)-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9-[[(4S,5R,6R,7S,9R)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy]-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadec-6-ene-5,13-dione