Structure Database (LMSD)

Common Name
trans-3-methylglutaconyl-CoA
Systematic Name
(E)-5-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-3-methyl-5-oxopent-3-enoic acid
Synonyms
  • (E)-3-Methylglutaconyl-1-CoA
LM ID
LMFA07050388
Status
Active
Exact Mass
Calculate m/z
893.146914
Formula
Abbrev


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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
GXKSHRDAHFLWPN-RKYLSHMCSA-N
InChi (Click to copy)
InChI=1S/C27H42N7O19P3S/c1-14(8-17(36)37)9-18(38)57-7-6-29-16(35)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-15-21(52-54(42,43)44)20(39)26(51-15)34-13-33-19-23(28)31-12-32-24(19)34/h9,12-13,15,20-22,26,39-40H,4-8,10-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/b14-9+/t15-,20-,21-,22+,26-/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)/C=C(\C)/CC(O)=O)C)O1)N1C=NC2C(N)=NC=NC1=2

References

Other Databases

Wikipedia
KEGG ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 3
Aromatic Rings 2
Rotatable Bonds 23
Van der Waals Molecular Volume 715.03
Topological Polar Surface Area 403.00
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 26
logP 2.34
Molar Refractivity 197.06

Reactions

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Reactions graph legend

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Created at
-
Updated at
25th Apr 2022