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CHEBI:215091 - Necthreonin A

ChEBI IDCHEBI:215091
ChEBI NameNecthreonin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC53H95N11O13
Net Charge0
Average Mass1094.407
Monoisotopic Mass1093.71108
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@](C)(CC)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](CO)CC(C)C)[C@@H](C)O
InChIInChI=1S/C53H95N11O13/c1-18-31(9)40(60-42(69)32(10)55-48(75)51(13,14)61-43(70)36(24-29(5)6)56-34(12)67)47(74)62-52(15,16)50(77)64-22-20-21-38(64)45(72)58-37(25-30(7)8)44(71)63-53(17,19-2)49(76)54-26-39(68)59-41(33(11)66)46(73)57-35(27-65)23-28(3)4/h28-33,35-38,40-41,65-66H,18-27H2,1-17H3,(H,54,76)(H,55,75)(H,56,67)(H,57,73)(H,58,72)(H,59,68)(H,60,69)(H,61,70)(H,62,74)(H,63,71)/t31-,32-,33+,35-,36-,37-,38-,40-,41-,53-/m0/s1
InChIKeyOUYPVHQJZQZJSV-SJEQYAIMSA-N
Species of MetaboliteComponentSourceComments
Nectriopsis (ncbitaxon:29865) - PubMed (28772192)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Necthreonin A (CHEBI:215091) is a peptide (CHEBI:16670)
IUPAC Name 
(2S)-1-[2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]-N-[(2S)-1-[[(2S)-1-[[2-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
Manual XrefsDatabases
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