CHEBI:197978 - N-hydroxymethyl pretubulysin

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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-hydroxymethyl pretubulysin
ChEBI ID CHEBI:197978
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C36H55N5O7S
Net Charge 0
Average Mass 701.920
Monoisotopic Mass 701.38222
InChI InChI=1S/C36H55N5O7S/c1-7-23(4)32(39-34(45)30-10-8-9-17-40(30)6)35(46)41(21-42)29(22(2)3)15-16-31-38-28(20-49-31)33(44)37-26(18-24(5)36(47)48)19-25-11-13-27(43)14-12-25/h11-14,20,22-24,26,29-30,32,42-43H,7-10,15-19,21H2,1-6H3,(H,37,44)(H,39,45)(H,47,48)/t23-,24-,26+,29+,30+,32-/m0/s1
InChIKey XAFVAXJSLRHROK-HQURSRCASA-N
SMILES S1C(=NC(=C1)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C[C@@H](C(=O)O)C)CC[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-hydroxymethyl pretubulysin (CHEBI:197978) is a dipeptide (CHEBI:46761)
IUPAC Name
(2S,4R)-4-[[2-[(3R)-3-[hydroxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid
Manual Xref Database
78442448 ChemSpider
View more database links