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
Status
Active
Exact Mass
Calculate m/z
911.157479
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

References

Other Databases

KEGG ID
HMDB ID
CHEBI ID
PubChem CID

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
-