Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	57693
Common Name:	Futalosine
Systematic Name:	3-{3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1,6-dihydro-9H-purin-9-yl)tetrahydrofuran-2-yl]propanoyl}benzoic acid
RefMet Name:	Futalosine
Synonyms:	[PubChem Synonyms]
Exact Mass:	414.1175 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C19H18N4O7
InChIKey:	VEDWXCWBMDQNCV-SCFUHWHPSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:	5'-deoxyribonucleosides [C0004502]
ClassyFire subclass:	5'-deoxyribonucleosides [C0004502]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1cc(cc(c1)C(=O)O)C(=O)CC[C@@H]1[C@H]([C@H]([C@H](n2cnc3c2nc[nH]c3=O)O1)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	135464322
CHEBI ID:	51310
KEGG ID:	C16999
Natural Products Atlas ID:	NP002809
NP-MRD ID(NMR):	NP0003069
Plant Metabolite Hub(Pmhub):	MS000006164

Calculated physicochemical properties (?):

Heavy Atoms:	30
Rings:	4
Aromatic Rings:	3
Rotatable Bonds:	6
van der Waals Molecular volume:	336.89 Å3 molecule-1
Toplogical Polar Sufrace Area:	169.70 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	10
logP:	1.70
Molar Refractivity:	102.61
Fraction sp3 Carbons:	0.32
sp3 Carbons:	6

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