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CHEBI:215200 - Aspereline H

ChEBI IDCHEBI:215200
ChEBI NameAspereline H
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H82N10O12
Net Charge0
Average Mass979.231
Monoisotopic Mass978.61137
SMILESCCC(C)[C@H](NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)C(C)(C)NC(C)=O)C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1COC(C)=O
InChIInChI=1S/C47H82N10O12/c1-20-26(4)32(50-37(64)42(8,9)53-34(61)31(25(2)3)49-38(65)44(12,13)55-39(66)45(14,15)51-28(6)58)35(62)54-46(16,17)40(67)56-43(10,11)36(63)48-27(5)33(60)52-47(18,19)41(68)57-23-21-22-30(57)24-69-29(7)59/h25-27,30-32H,20-24H2,1-19H3,(H,48,63)(H,49,65)(H,50,64)(H,51,58)(H,52,60)(H,53,61)(H,54,62)(H,55,66)(H,56,67)/t26?,27-,30-,31-,32-/m0/s1
InChIKeyKCNVGXNTEXQPAC-WCGFRGNPSA-N
Species of MetaboliteComponentSourceComments
Trichoderma asperellum (ncbitaxon:101201) - DOI (10.3987/com-12-12644)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Aspereline H (CHEBI:215200) is a peptide (CHEBI:16670)
IUPAC Name 
[(2S)-1-[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[(2-acetamido-2-methylpropanoyl)amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]pyrrolidin-2-yl]methyl acetate
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