99265-02-8 Purity
96%
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The molecular formula of crotonoyl-CoA is C25H40N7O17P3S.
Crotonoyl-CoA was created on 2005-06-01 and modified on 2023-12-30.
Another name for crotonoyl-CoA is but-2-enoyl-CoA.
The molecular weight of crotonoyl-CoA is 835.6 g/mol.
Crotonoyl-CoA is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).
The IUPAC name of crotonoyl-CoA is S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (E)-but-2-enethioate.
The InChIKey for crotonoyl-CoA is KFWWCMJSYSSPSK-PAXLJYGASA-N.
The Canonical SMILES representation of crotonoyl-CoA is CC=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(O1)N2C=NC3=C(N=CN=C32)N)OP(=O)(O)O.
The CAS number for crotonoyl-CoA is 992-67-6.
The XLogP3 value of crotonoyl-CoA is -4.8.