Tubulysin C (CHEBI:209617)

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CHEBI:209617 - Tubulysin C

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ChEBI ID	CHEBI:209617
ChEBI Name	Tubulysin C
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C41H61N5O10S
Net Charge	0
Average Mass	816.031
Monoisotopic Mass	815.41391
SMILES	CCC(=O)OCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)O)cs1)C(C)C
InChI	InChI=1S/C41H61N5O10S/c1-9-25(5)36(44-38(51)32-13-11-12-18-45(32)8)40(52)46(23-55-35(49)10-2)33(24(3)4)21-34(56-27(7)47)39-43-31(22-57-39)37(50)42-29(19-26(6)41(53)54)20-28-14-16-30(48)17-15-28/h14-17,22,24-26,29,32-34,36,48H,9-13,18-21,23H2,1-8H3,(H,42,50)(H,44,51)(H,53,54)/t25-,26-,29+,32+,33+,34+,36-/m0/s1
InChIKey	NZCNGJHOIKMMCG-UZRVFEFTSA-N

Species of Metabolite	Component	Source	Comments
Archangium (ncbitaxon:47)	-	PubMed (15372566)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Tubulysin C (CHEBI:209617) is a dipeptide (CHEBI:46761)

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

Manual Xrefs	Databases
9437933	ChemSpider