Structure Database (LMSD)
Common Name
3-hydroxybutyryl-CoA
Systematic Name
3-hydroxybutanoyl-CoA
Synonyms
- S-(3-hydroxybutanoyl)-CoA
- S-(3-hydroxybutanoyl)-coenzyme A
- S-(3-hydroxybutyryl)-CoA
- S-(3-hydroxybutyryl)-coenzyme A
LM ID
LMFA07050212
Formula
Exact Mass
Calculate m/z
853.151999
Sum Composition
Status
Active
3D model of 3-hydroxybutyryl-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)
QHHKKMYHDBRONY-RMNRSTNRSA-N
InChi (Click to copy)
InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13?,14-,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)[C@@H](O)C(=O)NCCC(=O)NCCSC(CC(O)C)=O)O1)N1C=NC2C(N)=NC=NC1=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
54
Rings
3
Aromatic Rings
2
Rotatable Bonds
22
Van der Waals Molecular Volume
676.92
Topological Polar Surface Area
385.93
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
22
logP
1.97
Molar Refractivity
187.86
Admin
Created at
-
Updated at
25th Apr 2022