trans,trans-octa-2,4-dienoyl-CoA (Q27131856)

(E,E)-octa-2,4-dienoyl-CoA (English)

7 October 2016

chemical formula

C₂₉H₄₆N₇O₁₇P₃S

1 reference

(E,E)-octa-2,4-dienoyl-CoA (English)

7 October 2016

canonical SMILES

CCCC=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

(E,E)-octa-2,4-dienoyl-CoA (English)

7 October 2016

isomeric SMILES

CCC/C=C/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

(E,E)-octa-2,4-dienoyl-CoA (English)

InChI=1S/C29H46N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h6-9,16-18,22-24,28,39-40H,4-5,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b7-6+,9-8+/t18-,22-,23-,24+,28-/m1/s1

7 October 2016

Identifiers

InChI

1 reference

(E,E)-octa-2,4-dienoyl-CoA (English)

HOQIPZYVEOMJGX-FPWOLYQWSA-N

7 October 2016

InChIKey

2 references

(E,E)-octa-2,4-dienoyl-CoA (English)

7 October 2016

stated in

ChEBI release 2020-09-01

1 reference

S-{(9R)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~- (English)

7 October 2016

1 reference