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isovaleryl-CoA(4-)

AlkaPlorer ID: AK007435

Synonym: '', 'isovaleryl-coenzyme A', '3-methylbutyryl-coenzyme A', '3-methylbutanoyl-CoA(4-)', 'beta-methylbutanoyl-CoA', 'isopentanoyl-coenzyme A(4-)', '3-methylbutanoyl-CoA', '3-methylbutyryl-CoA', 'isovaleryl-CoA tetraanion', 'beta-methylbutanoyl-coenzyme A', 'beta-methylbutyryl-coenzyme A', 'isovaleryl-coenzyme A(4-)', 'isovaleryl-CoA', 'isopentanoyl-CoA(4-)', '3-Methylbutanoyl-CoA', 'beta-methylbutyryl-CoA', 'Isovaleryl-CoA', '3-methylbutanoyl-coenzyme A'

IUPAC Name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-methylbutanethioate

Structure

SMILES: CC(C)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O

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InChI: InChI=1S/C26H44N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,36-37H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1

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InChIKey: UYVZIWWBJMYRCD-ZMHDXICWSA-N

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Properties Information

Molecule Weight: 851.659

TPSA？: 370.61

MolLogP？: 1.3913999999999989

Number of H-Donors: 9

Number of H-Acceptors: 19

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi

Metabolism Information