Pretubulysin A (CHEBI:205852)

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CHEBI:205852 - Pretubulysin A

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ChEBI ID	CHEBI:205852
ChEBI Name	Pretubulysin A
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Submitter	MetaboLights
Downloads	Molfile

Formula	C36H55N5O6S
Net Charge	0
Average Mass	685.932
Monoisotopic Mass	685.38731
SMILES	CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[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/C36H55N5O6S/c1-8-23(4)32(39-34(44)30-11-9-10-18-40(30)6)35(45)41(7)29(22(2)3)16-17-31-38-28(21-48-31)33(43)37-26(19-24(5)36(46)47)20-25-12-14-27(42)15-13-25/h12-15,21-24,26,29-30,32,42H,8-11,16-20H2,1-7H3,(H,37,43)(H,39,44)(H,46,47)/t23-,24-,26+,29+,30+,32-/m0/s1
InChIKey	OPSFAUGRWOZBRK-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)
	Pretubulysin A (CHEBI:205852) is a dipeptide (CHEBI:46761)

IUPAC Name
(2S,4R)-5-(4-hydroxyphenyl)-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]pentanoic acid

Manual Xrefs	Databases
78442688	ChemSpider