CHEBI:204785 - Saquayamycin 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 Saquayamycin J
ChEBI ID CHEBI:204785
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C43H52O16
Net Charge 0
Average Mass 824.873
Monoisotopic Mass 824.32554
InChI InChI=1S/C43H52O16/c1-18-25(44)8-10-32(53-18)57-27-9-11-33(54-20(27)3)59-41(5)16-31(46)43(51)35-24(12-13-42(43,50)17-41)37(48)34-23(38(35)49)7-6-22(36(34)47)28-15-29-39(21(4)52-28)58-40-30(56-29)14-26(45)19(2)55-40/h6-7,12-13,18-21,25,27-30,32-33,39-40,44,47,50-51H,8-11,14-17H2,1-5H3/t18-,19-,20-,21+,25-,27-,28+,29+,30-,32-,33-,39+,40-,41-,42-,43-/m0/s1
InChIKey CVLVPRNGMHOWPC-QEBONLAISA-N
SMILES O=C1C2=C(O)C(=CC=C2C(=O)C3=C1C=C[C@]4([C@]3(O)C(=O)C[C@@](O[C@@H]5O[C@H]([C@@H](O[C@@H]6O[C@H]([C@@H](O)CC6)C)CC5)C)(C)C4)O)[C@@H]7O[C@@H]([C@H]8O[C@@H]9O[C@@H](C)C(C[C@@H]9O[C@@H]8C7)=O)C
Metabolite of Species Details
Streptomyces (NCBI:txid1883) See: PubMed
Roles Classification
Biological Role(s): bacterial metabolite
Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
(via angucycline )
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ChEBI Ontology
Outgoing Saquayamycin J (CHEBI:204785) is a angucycline (CHEBI:48130)
IUPAC Name
(3R,4aR,12bS)-9-[(1R,3R,5S,8S,10R,12R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-4a,8,12b-trihydroxy-3-[(2S,5S,6S)-5-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
Manual Xref Database
28514167 ChemSpider
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