3-oxolacceroyl-CoA (Q27157887)

3-ketolacceroyl-CoA (English)

9 October 2016

chemical formula

C₅₃H₉₆N₇O₁₈P₃S

1 reference

3-ketolacceroyl-CoA (English)

9 October 2016

canonical SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)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

3-ketolacceroyl-CoA (English)

9 October 2016

isomeric SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=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

3-ketolacceroyl-CoA (English)

InChI=1S/C53H96N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(61)36-44(63)82-35-34-55-43(62)32-33-56-51(66)48(65)53(2,3)38-75-81(72,73)78-80(70,71)74-37-42-47(77-79(67,68)69)46(64)52(76-42)60-40-59-45-49(54)57-39-58-50(45)60/h39-40,42,46-48,52,64-65H,4-38H2,1-3H3,(H,55,62)(H,56,66)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/t42-,46-,47-,48+,52-/m1/s1

9 October 2016

Identifiers

InChI

1 reference

3-ketolacceroyl-CoA (English)

VVJMBDPTYGWBEY-YQUCNGBHSA-N

9 October 2016

InChIKey

2 references

3-ketolacceroyl-CoA (English)

9 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)

9 October 2016

1 reference