Crotonyl-coenzyme A

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Systematic / IUPAC Name: S-[2-[3-[[4-[[[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

ID: Reference382

Other Names: 2-Butenoyl-coa;
Crotonoyl-coa;
S-But-2-enoylcoenzyme A;
trans-But-2-enoyl-coa

Formula: C25H40N7O17P3S

Class: Endogenous Metabolites

Spectral Data

Crotonyl-coenzyme A mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Elite
No. of Spectral Trees 1
No. of Spectra 461
Tandem Spectra MS1, MS2, MS3, MS4, MS5
Ionization Methods ESI
Analyzers FT
Last Modification 1/28/2015 7:43:52 AM
View Mass Spec Data > >

Identificators

InChI InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4-5,12-14,18-20,24,35-36H,6-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/b5-4+
InChI Key KFWWCMJSYSSPSK-SNAWJCMRSA-N
Canonical SMILES C/C=C/C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
CAS 992676
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Other Names 2-Butenoyl-coa;
Crotonoyl-coa;
S-But-2-enoylcoenzyme A;
trans-But-2-enoyl-coa

In Other Databases

ChemSpider 24808054
ChEBI CHEBI:15473
Wikipedia Crotonyl-CoA
KEGG C00877
PubChem 5497143