CHEBI:220067 - N-hydroxymethyl12-keto pretubulysin D

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name N-hydroxymethyl12-keto pretubulysin D
ChEBI ID CHEBI:220067
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C36H53N5O7S
Net Charge 0
Average Mass 699.910
Monoisotopic Mass 699.36657
InChI InChI=1S/C36H53N5O7S/c1-7-23(4)31(39-34(45)28-15-11-12-16-40(28)6)35(46)41(21-42)32(22(2)3)29(43)19-30-38-27(20-49-30)33(44)37-26(17-24(5)36(47)48)18-25-13-9-8-10-14-25/h8-10,13-14,20,22-24,26,28,31-32,42H,7,11-12,15-19,21H2,1-6H3,(H,37,44)(H,39,45)(H,47,48)/t23-,24-,26+,28+,31-,32-/m0/s1
InChIKey QFLHIKUPIBOTKU-XXIVNECHSA-N
SMILES S1C(=NC(=C1)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H](C(=O)O)C)CC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H]3N(CCCC3)C)[C@H](CC)C)CO)C(C)C
Metabolite of Species Details
Cystobacterspecies SBCb004 (NCBI:txid764904) See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing N-hydroxymethyl12-keto pretubulysin D (CHEBI:220067) is a dipeptide (CHEBI:46761)
IUPAC Name
(2S,4R)-4-[[2-[(3S)-3-[hydroxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-2-oxopentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
Manual Xref Database
78442722 ChemSpider
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