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CHEBI:215111 - Necthreonin D

ChEBI IDCHEBI:215111
ChEBI NameNecthreonin D
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@H](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/C52H93N11O13/c1-17-30(9)40(60-43(69)32(11)54-42(68)31(10)55-44(70)36(23-28(5)6)56-34(13)66)48(74)61-51(14,15)50(76)63-21-19-20-38(63)46(72)58-37(24-29(7)8)45(71)62-52(16,18-2)49(75)53-25-39(67)59-41(33(12)65)47(73)57-35(26-64)22-27(3)4/h27-33,35-38,40-41,64-65H,17-26H2,1-16H3,(H,53,75)(H,54,68)(H,55,70)(H,56,66)(H,57,73)(H,58,72)(H,59,67)(H,60,69)(H,61,74)(H,62,71)/t30-,31-,32-,33+,35-,36-,37-,38-,40-,41-,52-/m0/s1
InChIKeyYPXZPIGWQIPLFY-SBWGTBJRSA-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 D (CHEBI:215111) is a peptide (CHEBI:16670)
IUPAC Name 
(2S)-1-[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoyl]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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