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CHEBI:200811 - PI-080

ChEBI IDCHEBI:200811
ChEBI NamePI-080
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC55H68O20
Net Charge0
Average Mass1049.129
Monoisotopic Mass1048.43039
SMILESC[C@@H]1O[C@@H](O[C@H]2CC[C@H](O[C@H]3[C@H](O)C[C@H](c4ccc5c(c4O)C(=O)C4=C(C5=O)[C@@]5(O)C(=O)C[C@](C)(O[C@H]6CC[C@H](O[C@H]7CC[C@H](O[C@H]8C=CC(=O)[C@H](C)O8)[C@H](C)O7)[C@H](C)O6)C[C@@]5(O)C=C4)O[C@@H]3C)O[C@H]2C)C=CC1=O
InChIInChI=1S/C55H68O20/c1-25-34(56)10-15-42(66-25)71-37-12-17-44(68-27(37)3)73-39-14-19-46(70-29(39)5)75-53(7)23-41(59)55(64)48-33(20-21-54(55,63)24-53)50(61)47-32(51(48)62)9-8-31(49(47)60)40-22-36(58)52(30(6)65-40)74-45-18-13-38(28(4)69-45)72-43-16-11-35(57)26(2)67-43/h8-11,15-16,20-21,25-30,36-40,42-46,52,58,60,63-64H,12-14,17-19,22-24H2,1-7H3/t25-,26-,27-,28-,29-,30+,36+,37-,38-,39-,40+,42-,43-,44-,45-,46-,52+,53-,54-,55-/m0/s1
InChIKeyQVMPJBSAFIVFSW-JUWVUZEXSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (2632093)
Roles Classification
Biological Role:
bacterial metabolite  Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
ChEBI Ontology
Outgoing Relation(s)
PI-080 (CHEBI:200811) is a angucycline (CHEBI:48130)
IUPAC Name 
(3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-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]-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 XrefsDatabases
78436678ChemSpider