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3-Hydroxy-3-methylglutaryldithio-CoA

CAT: 0931-TXB-00779-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TXB-00779-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
134785-93-6
Target
Others
Related Pathways
Others
Bioactivity
3-Hydroxy-3-methylglutaryldithio-CoA (3-Hydroxy-3-methylglutaryldithio-Coenzyme A) is a derivative of coenzyme A.
Smiles
O[C@H]1[C@H](N2C=3C(N=C2)=C(N)N=CN3)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSSC(CC(CC(O)=O)(C)O)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]1OP(=O)(O)O
Molecular Formula
C27H44N7O20P3S2
Molecular Weight
943.72
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3-hydroxy-3-methylglutaryldithio-coenzyme A

an inhibitor of Pseudomonas mevalonii HMG-CoA reductase

CAS Number134785-93-6
PubChem CID3083215
IUPAC Name5-[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]ethyldisulfanyl]-3-hydroxy-3-methyl-5-oxopentanoic acid
Molecular FormulaC27H44N7O20P3S2
Molecular Weight943.7
XLogP-6.6
Topological Polar Surface Area472
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count26
Rotatable Bond Count25
Heavy Atom Count59
Formal Charge0
Complexity1640
SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSSC(=O)CC(C)(CC(=O)O)O)O
InChI
InChI=1S/C27H44N7O20P3S2/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-59-17(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
DLQIGXWYURVVQD-SJBCKIPMSA-N
Chemical Structure
2D Structure
2D structure of 3-hydroxy-3-methylglutaryldithio-coenzyme A
CAS: 134785-93-6
CID: 3083215
Formula: C27H44N7O20P3S2
MW: 943.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight943.7
XLogP3-6.6
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count26
Rotatable Bond Count25
Exact Mass943.12954016
Monoisotopic Mass943.12954016
Topological Polar Surface Area472 Ų
Heavy Atom Count59
Formal Charge0
Complexity1640
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
GTR19253597-013-Hydroxy-3-methylglutaryldithio-CoA
HY-CE008953-Hydroxy-OPC8-CoA
HY-CE008923-Hydroxy-OPC4-CoA
GTR19253233-013-Hydroxy-OPC6-CoA
HY-CE008623-Hydroxy-3- (3-hydroxy-4-methoxyphenyl) propionyl-CoA
046294HMG-CoA (HMGCR, 3-Hydroxy-3-Methylglutaryl-CoA Reductase)
HY-CE008593-Hydroxy-2-methylhexanoyl-CoA
GTR19253628-013-Hydroxy-2-methylbutyryl-CoA
GTR19253620-012-Hydroxy-3-methylbutanedioyl-CoA
GTR19253111-012-Hydroxy-3-methyllauroyl-CoA

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