Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70177
Common Name:	Muscaaurin VII
Systematic Name:	(2S)-2-amino-3-[3-[(E)-2-[(2S)-2,6-dicarboxy-2,3-dihydropyridin-4-yl]vinyl]-1H-imidazol-3-ium-5-yl]propanoate
RefMet Name:	Muscaaurin VII
Synonyms:	Musca-aurin-VII; AC1NQY6U; C08562 [PubChem Synonyms]
Exact Mass:	348.1070 (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:	C15H16N4O6
InChIKey:	OROLDOQHKPWCGQ-INISDOFMSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	Histidine and derivatives [C0004311]
SMILES:	C(=C[n+]1cc(C[C@@H](C(=O)[O-])N)[nH]c1)/C1=CC(=N[C@@H](C1)C(=O)O)C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281207
CHEBI ID:	7030
KEGG ID:	C08562
EPA CompTox DB:	DTXCID101321357
Plant Metabolite Hub(Pmhub):	MS000020014

Calculated physicochemical properties (?):

Heavy Atoms:	25
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	7
van der Waals Molecular volume:	308.06 Å3 molecule-1
Toplogical Polar Sufrace Area:	172.78 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	8
logP:	-1.24
Molar Refractivity:	85.98
Fraction sp3 Carbons:	0.27
sp3 Carbons:	4

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