(Q27458903)

crotonyl-coenzyme A (English)

19 October 2016

chemical formula

C₂₅H₄₀N₇O₁₇P₃S

1 reference

crotonyl-coenzyme A (English)

19 October 2016

canonical SMILES

CC=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O

1 reference

crotonyl-coenzyme A (English)

19 October 2016

isomeric SMILES

CC=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O

1 reference

crotonyl-coenzyme A (English)

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)/t14-,18-,19-,20?,24-/m1/s1

19 October 2016

Identifiers

InChI

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crotonyl-coenzyme A (English)

KFWWCMJSYSSPSK-XBTRWLRFSA-N

19 October 2016

InChIKey

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crotonyl-coenzyme A (English)

19 October 2016

0 references

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Crotonoyl-CoA (English)

19 October 2016

1 reference

DSSTOX compound identifier

crotonyl-coenzyme A (English)

19 October 2016

1 reference

0 references

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2HW5 (English)

19 October 2016

1 reference

3GF3 (English)

19 October 2016

1 reference

4WAS (English)

19 October 2016

1 reference

3GLM (English)

19 October 2016

1 reference

4P7P (English)