Structure Database (LMSD)
Common Name
[(1R)-2,2,3-trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA
Systematic Name
[(1R)-2,2,3-trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA
Synonyms
- 2-oxo-Delta(3)-4,5,5-trimethylcyclopentenylacetyl-coenzyme A
LM ID
LMFA07050166
Formula
Exact Mass
Calculate m/z
931.198949
Sum Composition
Status
Active
3D model of [(1R)-2,2,3-trimethyl-5-oxocyclopent-3-enyl]acetyl-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)
QRPFCCJPSQOMPY-WNZSEHGDSA-N
InChi (Click to copy)
InChI=1S/C31H48N7O18P3S/c1-16-10-18(39)17(31(16,4)5)11-21(41)60-9-8-33-20(40)6-7-34-28(44)25(43)30(2,3)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)38-15-37-22-26(32)35-14-36-27(22)38/h10,14-15,17,19,23-25,29,42-43H,6-9,11-13H2,1-5H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t17-,19+,23+,24+,25-,29+/m0/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(C[C@@H]2C(C)(C)C(C)=CC2=O)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
60
Rings
4
Aromatic Rings
2
Rotatable Bonds
22
Van der Waals Molecular Volume
763.08
Topological Polar Surface Area
382.77
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
22
logP
3.48
Molar Refractivity
211.70
Admin
Created at
-
Updated at
25th Apr 2022