CHEBI:205852 - Pretubulysin A

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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 Pretubulysin A
ChEBI ID CHEBI:205852
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C36H55N5O6S
Net Charge 0
Average Mass 685.930
Monoisotopic Mass 685.38731
InChI InChI=1S/C36H55N5O6S/c1-8-23(4)32(39-34(44)30-11-9-10-18-40(30)6)35(45)41(7)29(22(2)3)16-17-31-38-28(21-48-31)33(43)37-26(19-24(5)36(46)47)20-25-12-14-27(42)15-13-25/h12-15,21-24,26,29-30,32,42H,8-11,16-20H2,1-7H3,(H,37,43)(H,39,44)(H,46,47)/t23-,24-,26+,29+,30+,32-/m0/s1
InChIKey OPSFAUGRWOZBRK-HQURSRCASA-N
SMILES S1C(=NC(=C1)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C[C@@H](C(=O)O)C)CC[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H]3N(CCCC3)C)[C@H](CC)C)C)C(C)C
Metabolite of Species Details
Cystobacterspecies SBCb004 (NCBI:txid764904) 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 Pretubulysin A (CHEBI:205852) is a dipeptide (CHEBI:46761)
IUPAC Name
(2S,4R)-5-(4-hydroxyphenyl)-2-methyl-4-[[2-[(3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
Manual Xref Database
78442688 ChemSpider
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