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CHEBI:220043 - Langkocycline A3

ChEBI IDCHEBI:220043
ChEBI NameLangkocycline A3
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC49H66O19
Net Charge0
Average Mass959.048
Monoisotopic Mass958.41983
SMILESC[C@@H]1O[C@H](O[C@@H]2CC[C@@H](O[C@@H]3C[C@H](O[C@H]4CC[C@H](O[C@]56C(=O)C[C@](C)(O)C[C@@]5(O)C=CC5=C6C(=O)c6cccc(O)c6C5=O)O[C@H]4C)O[C@H](C)[C@H]3O)O[C@@H]2C)C[C@H](O[C@@H]2CC[C@@H](O)[C@@H](C)O2)[C@H]1O
InChIInChI=1S/C49H66O19/c1-22-29(50)10-13-36(59-22)66-33-18-39(62-25(4)43(33)53)64-31-11-14-37(60-23(31)2)67-34-19-40(63-26(5)44(34)54)65-32-12-15-38(61-24(32)3)68-49-35(52)20-47(6,57)21-48(49,58)17-16-28-42(49)46(56)27-8-7-9-30(51)41(27)45(28)55/h7-9,16-17,22-26,29,31-34,36-40,43-44,50-51,53-54,57-58H,10-15,18-21H2,1-6H3/t22-,23-,24+,25+,26-,29-,31-,32+,33+,34-,36-,37-,38+,39-,40+,43+,44-,47+,48+,49+/m1/s1
InChIKeySEGRBHINVDUFID-VIPGCNFHSA-N
Species of MetaboliteComponentSourceComments
Streptomycesspecies Acta 3034 (ncbitaxon:1312505) - PubMed (23820614)
ChEBI Ontology
Outgoing Relation(s)
Langkocycline A3 (CHEBI:220043) is a anthraquinone (CHEBI:22580)
Langkocycline A3 (CHEBI:220043) is a glycoside (CHEBI:24400)
IUPAC Name 
(3R,4aR,12bS)-3,4a,8-trihydroxy-12b-[(2S,5S,6S)-5-[(2S,4R,5R,6R)-5-hydroxy-4-[(2R,5R,6R)-5-[(2R,4S,5S,6S)-5-hydroxy-4-[(2R,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
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