Structure Database (LMSD)
Common Name
malonyl-CoA methyl ester
Systematic Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(3-methoxy-3-oxopropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}
Synonyms
- 5'-O-[hydroxy({hydroxy[(15-hydroxy-16,16-dimethyl-3,5,10,14-tetraoxo-2-oxa-6-thia-9,13-diazaheptadecan-17-yl)oxy]phosphoryl}oxy)phosphoryl]adenosine 3'-(dihydrogen phosphate)
- malonyl-coenzyme A methyl ester
LM ID
LMFA07050346
Formula
Exact Mass
Calculate m/z
867.131264
Sum Composition
Status
Curated
3D model of malonyl-CoA methyl ester
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)
CHQAJZULNPRMEN-ITIYDSSPSA-N
InChi (Click to copy)
InChI=1S/C25H40N7O19P3S/c1-25(2,20(37)23(38)28-5-4-14(33)27-6-7-55-16(35)8-15(34)46-3)10-48-54(44,45)51-53(42,43)47-9-13-19(50-52(39,40)41)18(36)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,36-37H,4-10H2,1-3H3,(H,27,33)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,18-,19-,20+,24-/m1/s1
SMILES (Click to copy)
S(CCNC(=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)C(CC(=O)OC)=O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
55
Rings
3
Aromatic Rings
2
Rotatable Bonds
23
Van der Waals Molecular Volume
683.07
Topological Polar Surface Area
392.00
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
26
logP
1.48
Molar Refractivity
187.68
Admin
Created at
-
Updated at
25th Apr 2022