CHEBI:209617 - Tubulysin C

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Tubulysin C
ChEBI ID CHEBI:209617
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C41H61N5O10S
Net Charge 0
Average Mass 816.020
Monoisotopic Mass 815.41391
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
SMILES S1C(=NC(=C1)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C[C@@H](C(=O)O)C)[C@H](OC(=O)C)C[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H]3N(CCCC3)C)[C@H](CC)C)COC(=O)CC)C(C)C
Metabolite of Species Details
Archangium (NCBI:txid47) See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Xref Database
9437933 ChemSpider
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