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CHEBI:215098 - Necthreonin B

ChEBI IDCHEBI:215098
ChEBI NameNecthreonin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H93N11O13
Net Charge0
Average Mass1080.380
Monoisotopic Mass1079.69543
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)NC(C)(C)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](CO)CC(C)C)[C@@H](C)O
InChIInChI=1S/C52H93N11O13/c1-18-30(8)39(59-41(68)31(9)54-48(75)51(14,15)61-42(69)35(23-28(4)5)55-33(11)66)46(73)62-52(16,17)49(76)63-21-19-20-37(63)44(71)57-36(24-29(6)7)43(70)60-50(12,13)47(74)53-25-38(67)58-40(32(10)65)45(72)56-34(26-64)22-27(2)3/h27-32,34-37,39-40,64-65H,18-26H2,1-17H3,(H,53,74)(H,54,75)(H,55,66)(H,56,72)(H,57,71)(H,58,67)(H,59,68)(H,60,70)(H,61,69)(H,62,73)/t30-,31-,32+,34-,35-,36-,37-,39-,40-/m0/s1
InChIKeyJVWFXNQZHLAOER-ZXARFVTMSA-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 B (CHEBI:215098) 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-[[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-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
Manual XrefsDatabases
78442255ChemSpider