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CHEBI:211485 - Aspereline B

ChEBI IDCHEBI:211485
ChEBI NameAspereline B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H78N10O11
Net Charge0
Average Mass923.167
Monoisotopic Mass922.58515
SMILESCC[C@H](C)[C@H](NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](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]1CO
InChIInChI=1S/C44H78N10O11/c1-18-24(4)30(48-37(63)41(10,11)51-33(59)29(23(2)3)47-36(62)40(8,9)49-31(57)25(5)45-27(7)56)34(60)52-43(14,15)38(64)53-42(12,13)35(61)46-26(6)32(58)50-44(16,17)39(65)54-21-19-20-28(54)22-55/h23-26,28-30,55H,18-22H2,1-17H3,(H,45,56)(H,46,61)(H,47,62)(H,48,63)(H,49,57)(H,50,58)(H,51,59)(H,52,60)(H,53,64)/t24-,25-,26-,28-,29-,30-/m0/s1
InChIKeyMORKULGKMOXVCQ-QXUMGSNFSA-N
Species of MetaboliteComponentSourceComments
Trichoderma asperellum (ncbitaxon:101201) - PubMed (19514743)
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 B (CHEBI:211485) is a oligopeptide (CHEBI:25676)
IUPAC Name 
(2S,3S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-N-[1-[[1-[[(2S)-1-[[1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-3-methylpentanamide
Manual XrefsDatabases
27024080ChemSpider