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CHEBI:213741 - Aspereline A

ChEBI IDCHEBI:213741
ChEBI NameAspereline A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H80N10O11
Net Charge0
Average Mass937.194
Monoisotopic Mass936.60080
SMILESCC[C@H](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]1CO
InChIInChI=1S/C45H80N10O11/c1-19-25(4)30(48-35(62)40(7,8)51-32(59)29(24(2)3)47-36(63)42(11,12)53-37(64)43(13,14)49-27(6)57)33(60)52-44(15,16)38(65)54-41(9,10)34(61)46-26(5)31(58)50-45(17,18)39(66)55-22-20-21-28(55)23-56/h24-26,28-30,56H,19-23H2,1-18H3,(H,46,61)(H,47,63)(H,48,62)(H,49,57)(H,50,58)(H,51,59)(H,52,60)(H,53,64)(H,54,65)/t25-,26-,28-,29-,30-/m0/s1
InChIKeyTYDXSTUVLGPNBK-VGHYBOITSA-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 A (CHEBI:213741) is a oligopeptide (CHEBI:25676)
IUPAC Name 
(2S,3S)-2-[[2-[[(2S)-2-[[2-[(2-acetamido-2-methylpropanoyl)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
27024079ChemSpider