Metabolomics Structure Database

 
MW REGNO: 42456
Common Name:Lipoyl-GMP
Systematic Name:{[(2R,3S,4R,5R)-5-{2-[5-(1,2-dithiolan-3-yl)pentanamido]-6-oxo-6,9-dihydro-1H-purin-9-yl}-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid
Synonyms: [PubChem Synonyms]
Exact Mass:
551.0910 (neutral)    Calculate m/z:
Formula:C18H26N5O9PS2
InChIKey:DVZGUOFXTLKZTJ-LQLSJNDNSA-N
ClassyFire superclass:Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:Purine nucleotides [C0001506]
ClassyFire subclass:Purine ribonucleotides [C0001544]
ClassyFire direct parent:Purine ribonucleoside monophosphates [C0001617]
SMILES:C(CCC(=O)Nc1nc2c(c(=O)[nH]1)ncn2[C@H]1[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O1)O)O)CC1CCSS1
Studies:-

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External database links:

PubChem CID:136948350
HMDB ID:HMDB0013617

Calculated physicochemical properties (?):

Heavy Atoms: 35  
Rings: 4  
Aromatic Rings: 2  
Rotatable Bonds: 10  
van der Waals Molecular volume: 426.48 Å3 molecule-1  
Toplogical Polar Sufrace Area: 211.19 Å2 molecule-1  
Hydrogen Bond Donors: 6  
Hydrogen Bond Acceptors: 12  
logP: 3.30  
Molar Refractivity: 130.41  
Fraction sp3 Carbons: 0.67  
sp3 Carbons: 12  

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y

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