Pretubulysin (CHEBI:211666)

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CHEBI:211666 - Pretubulysin

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ChEBI ID	CHEBI:211666
ChEBI Name	Pretubulysin
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C36H55N5O5S
Net Charge	0
Average Mass	669.933
Monoisotopic Mass	669.39239
SMILES	CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](CCc1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C
InChI	InChI=1S/C36H55N5O5S/c1-8-24(4)32(39-34(43)30-16-12-13-19-40(30)6)35(44)41(7)29(23(2)3)17-18-31-38-28(22-47-31)33(42)37-27(20-25(5)36(45)46)21-26-14-10-9-11-15-26/h9-11,14-15,22-25,27,29-30,32H,8,12-13,16-21H2,1-7H3,(H,37,42)(H,39,43)(H,45,46)/t24-,25-,27+,29+,30+,32-/m0/s1
InChIKey	IUQKJKPHUBJDJV-UMNBWOBWSA-N

Species of Metabolite	Component	Source	Comments
Archangium disciforme (ncbitaxon:38)	-	PubMed (19431172)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Pretubulysin (CHEBI:211666) is a dipeptide (CHEBI:46761)

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

Manual Xrefs	Databases
28286343	ChemSpider