CHEBI:203954 - PI-087

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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 PI-087
ChEBI ID CHEBI:203954
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C49H58O18
Net Charge 0
Average Mass 934.985
Monoisotopic Mass 934.36232
InChI InChI=1S/C49H58O18/c1-22-30(50)9-13-37(60-22)64-33-11-15-38(62-24(33)3)65-34-12-16-40(63-25(34)4)67-47(6)20-36(53)49(58)42-29(17-18-48(49,57)21-47)44(55)41-28(45(42)56)8-7-27(43(41)54)35-19-32(52)46(26(5)59-35)66-39-14-10-31(51)23(2)61-39/h7-10,13-14,17-18,22-26,32-35,37-40,46,52,54,57-58H,11-12,15-16,19-21H2,1-6H3/t22-,23-,24-,25-,26+,32+,33-,34-,35+,37-,38-,39-,40-,46+,47-,48-,49-/m0/s1
InChIKey UKWGAYLBMIKNLS-XURVNGJNSA-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[C@@H]7O[C@H](C(=O)C=C7)C)CC6)C)CC5)C)(C)C4)O)[C@@H]8O[C@@H]([C@@H](O[C@@H]9O[C@H](C(=O)C=C9)C)[C@@H](C8)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 )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing PI-087 (CHEBI:203954) is a angucycline (CHEBI:48130)
IUPAC Name
(3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]-3-methyl-3-[(2S,5S,6S)-6-methyl-5-[(2S,5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
Manual Xref Database
78437074 ChemSpider
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