3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA (Q27121574)

3-hydroxycyclohex-1,5-diene-1-carboxy-CoA (English)

6 October 2016

chemical formula

C₂₈H₄₂N₇O₁₈P₃S

1 reference

3-hydroxycyclohex-1,5-diene-1-carboxy-CoA (English)

6 October 2016

canonical SMILES

CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C4=CC(CC=C4)O)O

1 reference

3-hydroxycyclohex-1,5-diene-1-carboxy-CoA (English)

6 October 2016

isomeric SMILES

CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC(CC=C4)O)O

1 reference

3-hydroxycyclohex-1,5-diene-1-carboxy-CoA (English)

InChI=1S/C28H42N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-4,10,13-14,16-17,20-22,26,36,38-39H,5-9,11-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t16?,17-,20-,21-,22+,26-/m1/s1

6 October 2016

Identifiers

InChI

1 reference

3-hydroxycyclohex-1,5-diene-1-carboxy-CoA (English)

QDXKTBIXZUTNGC-CRVKRRNDSA-N

6 October 2016

InChIKey

2 references

3-hydroxycyclohex-1,5-diene-1-carboxy-CoA (English)

6 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)

6 October 2016

1 reference