Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70628
Common Name:	Atheriline
Systematic Name:	(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
RefMet Name:	Atheriline
Synonyms:	Atheroline; BRN 1628053; 7H-Dibenzo(de,g)quinolin-7-one, 9-hydroxy-1,2,10-trimethoxy- [PubChem Synonyms]
Exact Mass:	337.0950 (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:	C19H15NO5
InChIKey:	AEMFUIANPMSGQQ-UHFFFAOYSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Aporphines [C0000381]
ClassyFire subclass:	Aporphines [C0000381]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	COC1=Cc2c(=CC1=O)c(=O)c1c3c(cc[nH]1)cc(c(c23)OC)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	21222
CHEBI ID:	2906
KEGG ID:	C09343
Plant Metabolite Hub(Pmhub):	MS000020636

Calculated physicochemical properties (?):

Heavy Atoms:	25
Rings:	4
Aromatic Rings:	0
Rotatable Bonds:	3
van der Waals Molecular volume:	319.01 Å3 molecule-1
Toplogical Polar Sufrace Area:	73.86 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	5
logP:	1.72
Molar Refractivity:	88.64
Fraction sp3 Carbons:	0.16
sp3 Carbons:	3

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