Structure Database (LMSD)
Common Name
3-hydroxy-3-methylglutaryl-CoA
Systematic Name
3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-carboxy-3-hydroxy-3-methylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms
- (4-carboxy-3-hydroxy-3-methylbutanoyl)-CoA
- (4-carboxy-3-hydroxy-3-methylbutanoyl)-coenzyme A
- 3-hydroxy-3-methylglutaryl-coenzyme A
LM ID
LMFA07050209
Formula
Exact Mass
Calculate m/z
911.157479
Sum Composition
Status
Active
3D model of 3-hydroxy-3-methylglutaryl-CoA
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Reactions
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Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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String Representations
InChiKey (Click to copy)
CABVTRNMFUVUDM-SJBCKIPMSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
[C@@H]1([C@H](O)[C@H](OP(=O)(O)O)[C@@H](COP(O)(=O)OP(O)(=O)OCC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC(CC(O)(C)CC(O)=O)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
58
Rings
3
Aromatic Rings
2
Rotatable Bonds
24
Van der Waals Molecular Volume
726.46
Topological Polar Surface Area
423.23
Hydrogen Bond Donors
11
Hydrogen Bond Acceptors
24
logP
1.82
Molar Refractivity
199.05
Admin
Created at
-
Updated at
25th Apr 2022