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CHEBI:207935 - A21459 A

ChEBI IDCHEBI:207935
ChEBI NameA21459 A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC41H46N10O8S
Net Charge0
Average Mass838.948
Monoisotopic Mass838.32208
SMILESC=C1NC(=O)C(CC)NC(=O)CNC(=O)C(Cc2cnc3ccc(OC)cc23)NC(=O)C(Cc2cnc3ccccc23)NC(=O)c2csc(n2)C(C)NC(=O)CN(C)C1=O
InChIInChI=1S/C41H46N10O8S/c1-6-28-37(55)46-22(3)41(58)51(4)19-35(53)45-21(2)40-50-33(20-60-40)39(57)49-32(13-23-16-42-29-10-8-7-9-26(23)29)38(56)48-31(36(54)44-18-34(52)47-28)14-24-17-43-30-12-11-25(59-5)15-27(24)30/h7-12,15-17,20-21,28,31-32,42-43H,3,6,13-14,18-19H2,1-2,4-5H3,(H,44,54)(H,45,53)(H,46,55)(H,47,52)(H,48,56)(H,49,57)
InChIKeyPSBVOIWKVJOOJJ-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Actinoplanesspecies (ncbitaxon:1871) - PubMed (8621355)
ChEBI Ontology
Outgoing Relation(s)
A21459 A (CHEBI:207935) is a azamacrocycle (CHEBI:52898)
A21459 A (CHEBI:207935) is a keratan 6'-sulfate (CHEBI:18331)
IUPAC Name 
13-ethyl-4-(1H-indol-3-ylmethyl)-7-[(5-methoxy-1H-indol-3-yl)methyl]-18,22-dimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone
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8970909ChemSpider