CHEBI:227492 - Tubulysin F

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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 F
ChEBI ID CHEBI:227492
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C41H61N5O9S
Net Charge 0
Average Mass 800.030
Monoisotopic Mass 799.41900
InChI InChI=1S/C41H61N5O9S/c1-9-26(5)36(44-38(50)32-18-14-15-19-45(32)8)40(51)46(24-54-35(48)10-2)33(25(3)4)22-34(55-28(7)47)39-43-31(23-56-39)37(49)42-30(20-27(6)41(52)53)21-29-16-12-11-13-17-29/h11-13,16-17,23,25-27,30,32-34,36H,9-10,14-15,18-22,24H2,1-8H3,(H,42,49)(H,44,50)(H,52,53)/t26-,27-,30+,32+,33+,34+,36-/m0/s1
InChIKey RWWMZVCEIUIEHQ-WIIAZBTESA-N
SMILES S1C(=NC(=C1)C(=O)N[C@@H](CC2=CC=CC=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 gephyra (NCBI:txid48) 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 F (CHEBI:227492) 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]-2-methyl-5-phenylpentanoic acid
Manual Xref Database
9460803 ChemSpider
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