N-hydroxymethyl pretubulysin (CHEBI:197978)

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CHEBI:197978 - N-hydroxymethyl pretubulysin

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ChEBI ID	CHEBI:197978
ChEBI Name	N-hydroxymethyl pretubulysin
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C36H55N5O7S
Net Charge	0
Average Mass	701.931
Monoisotopic Mass	701.38222
SMILES	CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(CO)[C@H](CCc1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)O)cs1)C(C)C
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

Species of Metabolite	Component	Source	Comments
Cystobacterspecies SBCb004 (ncbitaxon:764904)	-	PubMed (20338521)

Roles Classification

Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).

ChEBI Ontology

Outgoing Relation(s)
	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 Xrefs	Databases
78442448	ChemSpider