(Q27162489)

2-methylhexenoyl-coenzyme A (English)

9 October 2016

chemical formula

C₂₈H₄₆N₇O₁₇P₃S

1 reference

2-methylhexenoyl-coenzyme A (English)

9 October 2016

canonical SMILES

CCCC=C(C)C(=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

2-methylhexenoyl-coenzyme A (English)

9 October 2016

isomeric SMILES

CCCC=C(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](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

2-methylhexenoyl-coenzyme A (English)

InChI=1S/C28H46N7O17P3S/c1-5-6-7-16(2)27(40)56-11-10-30-18(36)8-9-31-25(39)22(38)28(3,4)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h7,14-15,17,20-22,26,37-38H,5-6,8-13H2,1-4H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1

9 October 2016

Identifiers

InChI

1 reference

2-methylhexenoyl-coenzyme A (English)

MIAFVRYGHZDNEJ-TYHXJLICSA-N

9 October 2016

InChIKey

2 references

2-methylhexenoyl-coenzyme A (English)

9 October 2016

stated in

ChEBI release 2020-09-01

1 reference

2-methylhexenoyl-coenzyme A (English)

9 October 2016

ChEBI ID

90362

mapping relation type

1 reference