EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:221532 - Langkocycline B1

ChEBI IDCHEBI:221532
ChEBI NameLangkocycline B1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC53H61NO18
Net Charge0
Average Mass1000.060
Monoisotopic Mass999.38886
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]1O
InChIInChI=1S/C53H61NO18/c1-23-34(68-40-18-33(56)46(58)25(3)66-40)12-14-38(64-23)70-36-19-41(67-26(4)47(36)59)69-35-13-15-39(65-24(35)2)72-53-37(57)20-51(5,62)22-52(53,63)17-16-29-45(53)49-43-28(10-11-32(55)44(43)48(29)60)42(50(61)71-49)30-21-54-31-9-7-6-8-27(30)31/h6-11,16-17,21,23-26,33-36,38-41,46-47,55-56,58-60,62-63H,12-15,18-20,22H2,1-5H3/t23-,24+,25+,26-,33+,34-,35+,36-,38-,39+,40-,41+,46+,47-,51+,52+,53+/m1/s1
InChIKeyZVJOQUQNKVBWSE-OVBJUMGYSA-N
Species of MetaboliteComponentSourceComments
Streptomycesspecies Acta 3034 (ncbitaxon:1312505) - PubMed (23820614)
ChEBI Ontology
Outgoing Relation(s)
Langkocycline B1 (CHEBI:221532) is a organic heterotricyclic compound (CHEBI:26979)
Langkocycline B1 (CHEBI:221532) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(3S,6R,8R)-3-[(2S,5S,6S)-5-[(2S,4R,5R,6R)-4-[(2R,5R,6R)-5-[(2R,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6,8,12,14-tetrahydroxy-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
Manual XrefsDatabases
78441394ChemSpider