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CHEBI:211797 - A21459 B

ChEBI IDCHEBI:211797
ChEBI NameA21459 B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC40H44N10O8S
Net Charge0
Average Mass824.921
Monoisotopic Mass824.30643
SMILESC=C1NC(=O)C(C)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/C40H44N10O8S/c1-20-35(53)46-22(3)40(57)50(4)18-34(52)45-21(2)39-49-32(19-59-39)38(56)48-31(12-23-15-41-28-9-7-6-8-26(23)28)37(55)47-30(36(54)43-17-33(51)44-20)13-24-16-42-29-11-10-25(58-5)14-27(24)29/h6-11,14-16,19-21,30-31,41-42H,3,12-13,17-18H2,1-2,4-5H3,(H,43,54)(H,44,51)(H,45,52)(H,46,53)(H,47,55)(H,48,56)
InChIKeyLMCHTEAQLRMIOY-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Actinoplanesspecies (ncbitaxon:1871) - PubMed (8621355)
ChEBI Ontology
Outgoing Relation(s)
A21459 B (CHEBI:211797) is a azamacrocycle (CHEBI:52898)
A21459 B (CHEBI:211797) is a keratan 6'-sulfate (CHEBI:18331)
IUPAC Name 
4-(1H-indol-3-ylmethyl)-7-[(5-methoxy-1H-indol-3-yl)methyl]-13,18,22-trimethyl-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
Manual XrefsDatabases
8756690ChemSpider