Structure Database (LMSD)
Common Name
Malyl-CoA
Systematic Name
(2S)-4-{[2-(3-{3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-2-hydroxy-4-oxobutanoic acid
Synonyms
LM ID
LMFA07050348
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
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-NALABAGVSA-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)
N1(C=NC2C(N)=NC=NC1=2)[C@@H]1O[C@@H]([C@@H](OP(=O)(O)O)[C@H]1O)COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)C(=O)O
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
24
logP
1.04
Molar Refractivity
189.82
Admin
Created at
-
Updated at
25th Apr 2022