Structure Database (LMSD)
Common Name
3-hydroxypropionyl-CoA
Systematic Name
3-hydroxypropanoyl-CoA
Synonyms
- 3-Hydroxypropanoyl coenzymeA
- 3-Hydroxypropionyl coenzyme A
LM ID
LMFA07050226
Formula
Exact Mass
Calculate m/z
839.136349
Sum Composition
Status
Curated
3D model of 3-hydroxypropionyl-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)
BERBFZCUSMQABM-IEXPHMLFSA-N
InChi (Click to copy)
InChI=1S/C24H40N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,32,35-36H,3-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t13-,17-,18-,19+,23-/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(=O)CCO)O1)N1C=NC2C(N)=NC=NC1=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
53
Rings
3
Aromatic Rings
2
Rotatable Bonds
22
Van der Waals Molecular Volume
659.62
Topological Polar Surface Area
385.93
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
22
logP
1.58
Molar Refractivity
183.24
Admin
Created at
-
Updated at
25th Apr 2022