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CHEBI:219308 - Aspercryptin

ChEBI IDCHEBI:219308
ChEBI NameAspercryptin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H79N7O12
Net Charge0
Average Mass934.186
Monoisotopic Mass933.57867
SMILESCCCCCCCCCC[C@@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCCC)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](CO)N1Cc2c(cc(O)c(C)c2OC)C1=O)[C@@H](C)O)[C@@H](C)CC
InChIInChI=1S/C47H79N7O12/c1-8-11-13-15-16-17-18-19-21-31(26-55)49-43(61)35(24-38(48)59)51-42(60)34(22-20-14-12-9-2)50-45(63)39(28(4)10-3)52-46(64)40(30(6)57)53-44(62)36(27-56)54-25-33-32(47(54)65)23-37(58)29(5)41(33)66-7/h23,28,30-31,34-36,39-40,55-58H,8-22,24-27H2,1-7H3,(H2,48,59)(H,49,61)(H,50,63)(H,51,60)(H,52,64)(H,53,62)/t28-,30+,31-,34-,35-,36-,39-,40+/m0/s1
InChIKeyXPHWGDOKBVDYOP-NQPCGIIESA-N
Species of MetaboliteComponentSourceComments
Aspergillus nidulans (ncbitaxon:162425) - PubMed (26563584)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Aspercryptin (CHEBI:219308) is a peptide (CHEBI:16670)
IUPAC Name 
(2S)-N-[(2S)-1-hydroxydodecan-2-yl]-2-[[(2S)-2-[[(2S,3S)-2-[[(2R,3R)-3-hydroxy-2-[[(2S)-3-hydroxy-2-(5-hydroxy-7-methoxy-6-methyl-3-oxo-1H-isoindol-2-yl)propanoyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]octanoyl]amino]butanediamide
Manual XrefsDatabases
44210705ChemSpider