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CHEBI:225321 - Langkocycline B2

ChEBI IDCHEBI:225321
ChEBI NameLangkocycline B2
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SubmitterMetaboLights
DownloadsMolfile
FormulaC59H71NO20
Net Charge0
Average Mass1114.204
Monoisotopic Mass1113.45694
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=Cc5c6c6oc(=O)c(=C7C=Nc8ccccc87)c7ccc(O)c(c5O)c67)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/C59H71NO20/c1-26-36(61)13-16-43(70-26)77-40-21-46(73-29(4)52(40)64)75-38-14-17-44(71-27(38)2)78-41-22-47(74-30(5)53(41)65)76-39-15-18-45(72-28(39)3)80-59-42(63)23-57(6,68)25-58(59,69)20-19-33-51(59)55-49-32(11-12-37(62)50(49)54(33)66)48(56(67)79-55)34-24-60-35-10-8-7-9-31(34)35/h7-12,19-20,24,26-30,36,38-41,43-47,52-53,61-62,64-66,68-69H,13-18,21-23,25H2,1-6H3/t26-,27-,28+,29+,30-,36-,38-,39+,40+,41-,43-,44-,45+,46-,47+,52+,53-,57+,58+,59+/m1/s1
InChIKeyPZGQTSAHVDEFSP-AUAXOKSISA-N
Species of MetaboliteComponentSourceComments
Streptomycesspecies Acta 3034 (ncbitaxon:1312505) - PubMed (23820614)
ChEBI Ontology
Outgoing Relation(s)
Langkocycline B2 (CHEBI:225321) is a organic heterotricyclic compound (CHEBI:26979)
Langkocycline B2 (CHEBI:225321) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(3S,6R,8R)-6,8,12,14-tetrahydroxy-3-[(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-18-indol-3-ylidene-6-methyl-20-oxapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1,9,11,13,15,17(21)-hexaene-4,19-dione
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