Structure Database (LMSD)

Common Name
2M2PE-CoA
Systematic Name
2-methyl-2E-pentenoyl-CoA
Synonyms
  • Trans-2-Methyl-2-Pentenoyl-CoA
  • Trans-2-Methyl-Pentenoyl-Coenzyme A
LM ID
LMFA07050487
Status
Active
Exact Mass
Calculate m/z
863.172734
Formula
Abbrev


Download as...
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)
FYNQHQFYGJBYBJ-XMGKPRLXSA-N
InChi (Click to copy)
InChI=1S/C27H44N7O17P3S/c1-5-6-15(2)26(39)55-10-9-29-17(35)7-8-30-24(38)21(37)27(3,4)12-48-54(45,46)51-53(43,44)47-11-16-20(50-52(40,41)42)19(36)25(49-16)34-14-33-18-22(28)31-13-32-23(18)34/h6,13-14,16,19-21,25,36-37H,5,7-12H2,1-4H3,(H,29,35)(H,30,38)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/b15-6+/t16-,19-,20-,21+,25-/m1/s1
SMILES (Click to copy)
[C@@H]1(OP(=O)(O)O)[C@@H](COP(OP(=O)(OCC([C@@]([H])(O)C(N([H])CCC(N([H])CCSC(=O)/C(=C/CC)/C)=O)=O)(C)C)O)(=O)O)O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@@H]1O

References

Comments
Submitted by N Synder

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Direct anabolic metabolism of three carbon propionate to a six carbon metabolite occurs in vivo across tissues and species.,
J Lipid Res, 2022
Pubmed ID: 35568254

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 3
Aromatic Rings 2
Rotatable Bonds 22
Van der Waals Molecular Volume 700.09
Topological Polar Surface Area 365.70
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 24
logP 3.27
Molar Refractivity 195.09

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Created at
8th Feb 2022
Updated at
18th May 2022