Structure Database (LMSD)
Common Name
Malonyl-CoA semialdehyde
Systematic Name
3-Oxopropanoyl-CoA
Synonyms
- 3-Oxopropionyl-CoA
LM ID
LMFA07050347
Formula
Exact Mass
Calculate m/z
837.120699
Sum Composition
Status
Active
3D model of Malonyl-CoA semialdehyde
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)
NMEYBPUHJHMRHU-IEXPHMLFSA-N
InChi (Click to copy)
InChI=1S/C24H38N7O18P3S/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/h7,11-13,17-19,23,35-36H,3-6,8-10H2,1-2H3,(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(SCCNC(=O)CCNC([C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O1)N1C=NC2C(N)=NC=NC1=2)=O)(=O)CC=O
References
Calculated Physicochemical Properties
Heavy Atoms
53
Rings
3
Aromatic Rings
2
Rotatable Bonds
22
Van der Waals Molecular Volume
656.98
Topological Polar Surface Area
382.77
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
25
logP
1.51
Molar Refractivity
181.73
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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Admin
Created at
-
Updated at
25th Apr 2022