Tubulysin I (CHEBI:218315)

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CHEBI:218315 - Tubulysin I

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ChEBI ID	CHEBI:218315
ChEBI Name	Tubulysin I
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C40H59N5O10S
Net Charge	0
Average Mass	802.004
Monoisotopic Mass	801.39826
SMILES	CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(COC(C)=O)[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/C40H59N5O10S/c1-9-24(4)35(43-37(50)32-12-10-11-17-44(32)8)39(51)45(22-54-26(6)46)33(23(2)3)20-34(55-27(7)47)38-42-31(21-56-38)36(49)41-29(18-25(5)40(52)53)19-28-13-15-30(48)16-14-28/h13-16,21,23-25,29,32-35,48H,9-12,17-20,22H2,1-8H3,(H,41,49)(H,43,50)(H,52,53)/t24-,25-,29+,32+,33+,34+,35-/m0/s1
InChIKey	ADNHOQYEDVQAGD-XYFJCUIBSA-N

Species of Metabolite	Component	Source	Comments
Archangium gephyra (ncbitaxon:48)	-	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 I (CHEBI:218315) is a dipeptide (CHEBI:46761)

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

Manual Xrefs	Databases
9597815	ChemSpider