CHEBI:205887 - Aldgamycin J

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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 J
ChEBI ID CHEBI:205887
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C36H60O15
Net Charge 0
Average Mass 732.861
Monoisotopic Mass 732.39322
InChI InChI=1S/C36H60O15/c1-17-10-13-26(39)48-20(4)23(16-46-33-31(45-9)30(44-8)27(40)21(5)49-33)29-24(50-29)11-12-25(38)35(7,42)14-18(2)28(17)51-34-32(41)36(43,22(6)37)15-19(3)47-34/h10,13,17-24,27-34,37,40-43H,11-12,14-16H2,1-9H3/b13-10+/t17-,18-,19+,20+,21+,22-,23+,24-,27+,28+,29-,30+,31+,32-,33+,34-,35-,36-/m0/s1
InChIKey BJQCORCDYPATKL-JTVPIPBQSA-N
SMILES O=C1O[C@@H]([C@H]([C@@H]2O[C@H]2CCC(=O)[C@](C[C@@H]([C@@H]([C@H](C=C1)C)O[C@@H]3O[C@@H](C[C@]([C@H]3O)(O)[C@@H](O)C)C)C)(O)C)CO[C@@H]4O[C@@H]([C@@H](O)[C@H]([C@H]4OC)OC)C)C
Metabolite of Species Details
Streptomycesspecies HK-2006-1 (NCBI:txid1470402) See: PubMed
ChEBI Ontology
Outgoing Aldgamycin J (CHEBI:205887) is a macrolide (CHEBI:25106)
IUPAC Name
(1S,2R,3R,6E,8S,9S,10S,12S,16S)-9-[(2S,3R,4S,6R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-methyloxan-2-yl]oxy-12-hydroxy-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadec-6-ene-5,13-dione
Manual Xref Database
58197369 ChemSpider
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