Structure Database (LMSD)
Common Name
Malyl-CoA
Systematic Name
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-3-carboxy-3-hydroxypropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms
- (3S)-3-carboxy-3-hydroxypropanoyl-coenzyme A
- (3S)-3-carboxy-3-hydroxypropionyl-coenzyme A
- (3S)-3-carboxy-3-hydroxypropanoyl-CoA
LM ID
LMFA07050115
Formula
Exact Mass
Calculate m/z
883.126179
Sum Composition
Status
Active
3D model of Malyl-CoA
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
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)
HJQWLHMLMCDAEL-ZTGLTYRUSA-N
InChi (Click to copy)
InChI=1S/C25H40N7O20P3S/c1-25(2,19(37)22(38)28-4-3-14(34)27-5-6-56-15(35)7-12(33)24(39)40)9-49-55(46,47)52-54(44,45)48-8-13-18(51-53(41,42)43)17(36)23(50-13)32-11-31-16-20(26)29-10-30-21(16)32/h10-13,17-19,23,33,36-37H,3-9H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/t12-,13+,17+,18+,19-,23+/m0/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)C[C@H](O)C(O)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
56
Rings
3
Aromatic Rings
2
Rotatable Bonds
23
Van der Waals Molecular Volume
691.86
Topological Polar Surface Area
423.23
Hydrogen Bond Donors
11
Hydrogen Bond Acceptors
27
logP
1.04
Molar Refractivity
189.82
Admin
Created at
-
Updated at
14th Oct 2024