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CHEBI:218806 - Arbumelin

ChEBI IDCHEBI:218806
ChEBI NameArbumelin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H63N9O12
Net Charge0
Average Mass910.039
Monoisotopic Mass909.45962
SMILESCOc1ccc(C[C@H]2NC(=O)[C@@H](C(C)C)NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)CNC2=O)cc1
InChIInChI=1S/C44H63N9O12/c1-23(2)16-30-41(61)52-37(24(3)4)43(63)47-19-34(56)45-20-35(57)49-33(22-54)42(62)53-38(25(5)6)44(64)51-31(17-27-10-14-29(65-7)15-11-27)39(59)46-21-36(58)48-32(40(60)50-30)18-26-8-12-28(55)13-9-26/h8-15,23-25,30-33,37-38,54-55H,16-22H2,1-7H3,(H,45,56)(H,46,59)(H,47,63)(H,48,58)(H,49,57)(H,50,60)(H,51,64)(H,52,61)(H,53,62)/t30-,31+,32-,33-,37-,38+/m0/s1
InChIKeyNEYOGVGZRXFARK-PUSNUYKRSA-N
Species of MetaboliteComponentSourceComments
Calcarisporium arbuscula (ncbitaxon:240499) - PubMed (26013262)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Arbumelin (CHEBI:218806) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
(3S,6S,9S,15R,18R,21S)-21-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-15-[(4-methoxyphenyl)methyl]-6-(2-methylpropyl)-3,18-di(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacycloheptacosane-2,5,8,11,14,17,20,23,26-nonone
Manual XrefsDatabases
78438683ChemSpider