(Q27225252)

inferred from isomeric SMILES

25 May 2022

mass

849.1228825856401 dalton

1 reference

based on heuristic

chemical formula

C₂₅H₃₈N₇O₁₈P₃S⁴⁻

1 reference

based on heuristic

inferred from SMILES

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)C(C)(C)O)O

1 reference

2-hydroxyisobutanoyl-CoA (English)

12 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)C(C)(C)O)O

1 reference

2-hydroxyisobutanoyl-CoA (English)

InChI=1S/C25H42N7O18P3S/c1-24(2,18(35)21(36)28-6-5-14(33)27-7-8-54-23(37)25(3,4)38)10-47-53(44,45)50-52(42,43)46-9-13-17(49-51(39,40)41)16(34)22(48-13)32-12-31-15-19(26)29-11-30-20(15)32/h11-13,16-18,22,34-35,38H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13-,16-,17-,18+,22-/m1/s1

12 October 2016

Identifiers

InChI

1 reference

2-hydroxyisobutanoyl-CoA (English)

FFVUICCDNWZCRC-ZSJPKINUSA-J

12 October 2016

InChIKey

2 references

2-hydroxyisobutanoyl-CoA (English)

12 October 2016

stated in

ChEBI release 2020-09-01

2 references

2-hydroxyisobutanoyl-CoA (English)

matched by identifier from

12 October 2016

InChIKey

FFVUICCDNWZCRC-ZSJPKINUSA-J

ChEBI ID

131780

mapping relation type

2 references

2-hydroxyisobutanoyl-CoA(4-) (English)