Structure Database (LMSD)
Common Name
L-erythro-3-methylmalyl-CoA
Systematic Name
2S-methyl-3R-hydroxy-4-carboxybutanoyl-CoA
Synonyms
- L-erythro-3-methylmalyl-coenzyme A
LM ID
LMFA07050342
Formula
Exact Mass
Calculate m/z
897.141829
Sum Composition
Status
Curated
3D model of L-erythro-3-methylmalyl-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)
OTENCPQKSBPYCM-IGVLTWCCSA-N
InChi (Click to copy)
InChI=1S/C26H42N7O20P3S/c1-12(16(35)24(39)40)25(41)57-7-6-28-14(34)4-5-29-22(38)19(37)26(2,3)9-50-56(47,48)53-55(45,46)49-8-13-18(52-54(42,43)44)17(36)23(51-13)33-11-32-15-20(27)30-10-31-21(15)33/h10-13,16-19,23,35-37H,4-9H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t12-,13+,16+,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)[C@@H](O)C(=O)NCCC(=O)NCCSC([C@@H](C)[C@@H](O)C(O)=O)=O)O1)N1C=NC2C(N)=NC=NC1=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
57
Rings
3
Aromatic Rings
2
Rotatable Bonds
23
Van der Waals Molecular Volume
709.16
Topological Polar Surface Area
423.23
Hydrogen Bond Donors
11
Hydrogen Bond Acceptors
24
logP
1.28
Molar Refractivity
194.37
Admin
Created at
-
Updated at
25th Apr 2022