N-desmethyl 12-keto pretubulysin D (CHEBI:200925)

EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:200925 - N-desmethyl 12-keto pretubulysin D

Take structure to advanced search

ChEBI ID	CHEBI:200925
ChEBI Name	N-desmethyl 12-keto pretubulysin D
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C35H51N5O6S
Net Charge	0
Average Mass	669.889
Monoisotopic Mass	669.35601
SMILES	CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N[C@H](C(=O)Cc1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C
InChI	InChI=1S/C35H51N5O6S/c1-7-22(4)31(39-33(43)27-15-11-12-16-40(27)6)34(44)38-30(21(2)3)28(41)19-29-37-26(20-47-29)32(42)36-25(17-23(5)35(45)46)18-24-13-9-8-10-14-24/h8-10,13-14,20-23,25,27,30-31H,7,11-12,15-19H2,1-6H3,(H,36,42)(H,38,44)(H,39,43)(H,45,46)/t22-,23-,25+,27+,30-,31-/m0/s1
InChIKey	HGQBQUQITHSXOR-SDSVIOFZSA-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-desmethyl 12-keto pretubulysin D (CHEBI:200925) is a dipeptide (CHEBI:46761)

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

Manual Xrefs	Databases
78442522	ChemSpider