Structure Database (LMSD)
Common Name
5-hydroxy-2-furoyl-CoA
Systematic Name
3'-phosphoadenosine 5'-{3-[(3R)3-hydroxy-4-{[3-({2-[(5-hydroxyfuran-2-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms
LM ID
LMFA07050267
Formula
Exact Mass
Calculate m/z
877.115614
Sum Composition
Status
Active
3D model of 5-hydroxy-2-furoyl-CoA
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
IDJHMFITFRNMIE-CITAKDKDSA-N
InChi (Click to copy)
InChI=1S/C26H38N7O19P3S/c1-26(2,20(37)23(38)29-6-5-15(34)28-7-8-56-25(39)13-3-4-16(35)49-13)10-48-55(45,46)52-54(43,44)47-9-14-19(51-53(40,41)42)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h3-4,11-12,14,18-20,24,35-37H,5-10H2,1-2H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t14-,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(C2OC(O)=CC=2)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
References
Calculated Physicochemical Properties
Heavy Atoms
56
Rings
4
Aromatic Rings
3
Rotatable Bonds
21
Van der Waals Molecular Volume
674.47
Topological Polar Surface Area
399.07
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
23
logP
2.53
Molar Refractivity
190.74
Reactions
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Admin
Created at
-
Updated at
25th Apr 2022