2-succinylbenzoyl-CoA (Q27089491)

2-Succinylbenzoyl-coenzyme A (English)

4-[2-[2-[3-[[(2R)-4-[[[(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanylcarbonyl]phenyl]-4-oxobutanoic acid

3 October 2016

stereoisomer of

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₃₂H₄₄N₇O₂₀P₃S

1 reference

2-Succinylbenzoyl-coenzyme A (English)

3 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=C4C(=O)CCC(=O)O)O

1 reference

2-Succinylbenzoyl-coenzyme A (English)

3 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=C4C(=O)CCC(=O)O)O

1 reference

2-Succinylbenzoyl-coenzyme A (English)

InChI=1S/C32H44N7O20P3S/c1-32(2,26(45)29(46)35-10-9-21(41)34-11-12-63-31(47)18-6-4-3-5-17(18)19(40)7-8-22(42)43)14-56-62(53,54)59-61(51,52)55-13-20-25(58-60(48,49)50)24(44)30(57-20)39-16-38-23-27(33)36-15-37-28(23)39/h3-6,15-16,20,24-26,30,44-45H,7-14H2,1-2H3,(H,34,41)(H,35,46)(H,42,43)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t20-,24-,25-,26+,30-/m1/s1

3 October 2016

Identifiers

InChI

1 reference

2-Succinylbenzoyl-coenzyme A (English)

AVOVYFCDODUXLY-HSJNEKGZSA-N

3 October 2016

InChIKey

1 reference

2-Succinylbenzoyl-coenzyme A (English)

3 October 2016

1 reference

2-succinylbenzoyl-CoA (English)

3 October 2016

1 reference

4-(2-{(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-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda (English)

3 October 2016

2 references