Structure Database (LMSD)
Common Name
5-oxo-furan-2-acetyl-CoA
Systematic Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(5-oxooxolan-2-yl)acetyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] dihydrogen diphosphate}
Synonyms
- 3-hydroxyadipoyl-CoA lactone
- 5-oxo-furan-2-acetyl-coenzyme A
- 5-oxo-furan-2-ethanoyl-CoA
- 5-oxo-furan-2-ethanoyl-coenzyme A
- beta-hydroxyadipyl-CoA lactone
LM ID
LMFA07050270
Formula
Exact Mass
Calculate m/z
893.146914
Sum Composition
Status
Curated
3D model of 5-oxo-furan-2-acetyl-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)
NTLIHRNVJLBCQK-FOLKQPSDSA-N
InChi (Click to copy)
InChI=1S/C27H42N7O19P3S/c1-27(2,22(39)25(40)30-6-5-16(35)29-7-8-57-18(37)9-14-3-4-17(36)50-14)11-49-56(46,47)53-55(44,45)48-10-15-21(52-54(41,42)43)20(38)26(51-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,38-39H,3-11H2,1-2H3,(H,29,35)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t14?,15-,20-,21-,22+,26-/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)CC2CCC(=O)O2)C)O1)N1C=NC2C(N)=NC=NC1=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
57
Rings
4
Aromatic Rings
2
Rotatable Bonds
22
Van der Waals Molecular Volume
705.31
Topological Polar Surface Area
394.07
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
23
logP
2.30
Molar Refractivity
195.29
Admin
Created at
-
Updated at
25th Apr 2022