3-hydroxy-3-methylglutaryl-CoA
AlkaPlorer ID: AK021925
Synonym: '', '(3S)-3-hydroxy-3-methylglutaryl-coenzyme A', '(3S)-3-hydroxy-3-methylglutaryl-CoA', '(4-carboxy-3-hydroxy-3-methylbutanoyl)-CoA', 'HMG-CoA', 'Hydroxymethylglutaryl-CoA', '3-Hydroxy-3-methylglutaryl CoA', '(S)-3-hydroxy-3-methylglutaryl-coenzyme A', '(4-carboxy-3-hydroxy-3-methylbutanoyl)-coenzyme A', '3-hydroxy-3-methylglutaryl-coenzyme A', 'HMG-coenzyme A', '3-Hydroxy-3-methylglutaryl-CoA', '(S)-3-hydroxy-3-methylglutaryl-CoA', 'Hydroxymethylglutaroyl coenzyme A', '(S)-3-Hydroxy-3-methylglutaryl-CoA'
IUPAC Name: (3S)-5-[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]ethylsulfanyl]-3-hydroxy-3-methyl-5-oxopentanoic acid
Structure
SMILES: CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@](C)(O)CC(=O)O
InChI: InChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,19-,20-,21+,25-,27+/m1/s1
InChIKey: CABVTRNMFUVUDM-VRHQGPGLSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Schizosaccharomyces pombe | Schizosaccharomyces | Schizosaccharomycetaceae | Schizosaccharomycetales | Schizosaccharomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 911.667
TPSA？: 421.16
MolLogP？: -1.719499999999992
Number of H-Donors: 11
Number of H-Acceptors: 21
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| None | Unchecked | Km | 19800.0 | nM | 10.1016/j.bmc.2011.04.019 |
| None | Unchecked | Km | 20000.0 | nM | 10.1016/j.bmc.2011.04.019 |
| None | Unchecked | Km | 40000.0 | nM | 10.1016/j.bmc.2011.04.019 |
| None | Unchecked | Km | 60000.0 | nM | 10.1016/j.bmc.2011.04.019 |
| None | Unchecked | Km | 75860.0 | nM | 10.1016/j.bmc.2011.04.019 |