Structure Database (LMSD)

Common Name
Malonyl-CoA
Systematic Name
Malonyl CoA
Synonyms
  • Coenzyme A, S-(hydrogen propanedioate)
  • S-(Hydrogen malonyl)coenzyme A
LM ID
LMFA07050345
Formula
C24H38N7O19P3S
Exact Mass
Calculate m/z
853.115614
Sum Composition
CoA 3:1;O2
Status
Active
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Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Fatty acyl CoAs [FA0705]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]
Hydroxy fatty acids [FA0105]
Amino fatty acids [FA0110]
Carbocyclic fatty acids [FA0114]

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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Reactions graph legend

String Representations

InChiKey (Click to copy)
LTYOQGRJFJAKNA-DVVLENMVSA-N
InChi (Click to copy)
InChI=1S/C24H38N7O19P3S/c1-24(2,19(37)22(38)27-4-3-13(32)26-5-6-54-15(35)7-14(33)34)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)31-11-30-16-20(25)28-10-29-21(16)31/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,42,43)(H,44,45)(H2,25,28,29)(H2,39,40,41)/t12-,17-,18-,19+,23-/m1/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)CC(O)=O)C)O1)N1C=NC2C(N)=NC=NC1=2

Other Databases

KEGG ID
C00083
HMDB ID
HMDB01175
CHEBI ID
15531
PubChem CID
644066
SwissLipids ID
SLM:000000274
PDB ID
MLC
GuidePharm ID
5219

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 3
Aromatic Rings 2
Rotatable Bonds 22
Van der Waals Molecular Volume 665.77
Topological Polar Surface Area 403.00
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 23
logP 1.39
Molar Refractivity 183.30

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Created at
-
Updated at
25th Apr 2022