3,8-dioxooct-5-enoyl-CoA (Q27132525)

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)

retrieved

7 October 2016

chemical formula

C₂₉H₄₄N₇O₁₉P₃S

0 references

canonical SMILES

CC(C)(COP(O)(=O)OP(O)(=O)OCC1(C(C(C(N2C=NC3=C(N)N=CN=C32)(O1)[H])(O)[H])(OP(O)(O)=O)[H])[H])C(C(=NCCC(=NCCSC(CC(CC=CCC=O)=O)=O)O)O)(O)[H]

1 reference

language of work or name

English

title

3,8-dioxooct-5-enoyl-CoA (English)

retrieved

7 October 2016

isomeric SMILES

CC(C)(COP(O)(=O)OP(O)(=O)OC[C@@]1([C@]([C@]([C@](N2C=NC3=C(N)N=CN=C32)(O1)[H])(O)[H])(OP(O)(O)=O)[H])[H])[C@](C(=NCCC(=NCCSC(CC(CC=CCC=O)=O)=O)O)O)(O)[H]

1 reference

language of work or name

English

title

3,8-dioxooct-5-enoyl-CoA (English)

retrieved

7 October 2016

Identifiers

InChI

InChI=1S/C29H44N7O19P3S/c1-29(2,24(42)27(43)32-8-7-19(39)31-9-11-59-20(40)12-17(38)6-4-3-5-10-37)14-52-58(49,50)55-57(47,48)51-13-18-23(54-56(44,45)46)22(41)28(53-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-4,10,15-16,18,22-24,28,41-42H,5-9,11-14H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/t18-,22-,23-,24+,28-/m1/s1

1 reference

language of work or name

English

title

3,8-dioxooct-5-enoyl-CoA (English)

retrieved

7 October 2016

InChIKey

XYGQIZWAZKPGNV-CECATXLMSA-N

2 references

language of work or name

English

title

3,8-dioxooct-5-enoyl-CoA (English)

retrieved

7 October 2016

stated in

ChEBI release 2020-09-01

1 reference

language of work or name

English

title

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

2 references

26 December 2021

matched by identifier from