N-desmethylpretubulysin D (CHEBI:201934)

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CHEBI:201934 - N-desmethylpretubulysin D

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ChEBI ID	CHEBI:201934
ChEBI Name	N-desmethylpretubulysin D
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C35H53N5O6S
Net Charge	0
Average Mass	671.905
Monoisotopic Mass	671.37166
SMILES	CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N[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/C35H53N5O6S/c1-7-22(4)31(39-33(43)29-10-8-9-17-40(29)6)34(44)38-27(21(2)3)15-16-30-37-28(20-47-30)32(42)36-25(18-23(5)35(45)46)19-24-11-13-26(41)14-12-24/h11-14,20-23,25,27,29,31,41H,7-10,15-19H2,1-6H3,(H,36,42)(H,38,44)(H,39,43)(H,45,46)/t22-,23-,25+,27+,29+,31-/m0/s1
InChIKey	NBGUCOVFEAKNNN-RKNQVCGKSA-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-desmethylpretubulysin D (CHEBI:201934) is a dipeptide (CHEBI:46761)

IUPAC Name
(2S,4R)-5-(4-hydroxyphenyl)-2-methyl-4-[[2-[(3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid

Manual Xrefs	Databases
78442535	ChemSpider