Structure Database (LMSD)

H O O HO HO N O OH N OH N N NH 2 P HO OH O O P O O O O P O N N S H H O
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
Formula
C27H44N7O17P3S
Exact Mass
Calculate m/z
863.172734
Sum Composition
CoA 6:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Fatty acyl CoAs [FA0705]

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
121225619

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

Admin

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