Structure Database (LMSD)
Common Name
2-Methylacetoacetyl-CoA
Systematic Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methyl-3-oxobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}
Synonyms
- 2-methyl-3-acetoacetyl-coenzyme A
- 2-methylacetoacetyl-coenzyme A
LM ID
LMFA07050189
Formula
Exact Mass
Calculate m/z
865.151999
Sum Composition
Status
Curated
3D model of 2-Methylacetoacetyl-CoA
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
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)
NHNODHRSCRALBF-NQNBQJKNSA-N
InChi (Click to copy)
InChI=1S/C26H42N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-13,15,18-20,24,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t13?,15-,18-,19-,20+,24-/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(=O)C(C)C(=O)C)C)O1)N1C=NC2C(N)=NC=NC1=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
55
Rings
3
Aromatic Rings
2
Rotatable Bonds
22
Van der Waals Molecular Volume
691.58
Topological Polar Surface Area
382.77
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
22
logP
2.14
Molar Refractivity
190.89
Admin
Created at
-
Updated at
25th Apr 2022