Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69496
Common Name:	Cusparine
Systematic Name:	2-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-quinoline
RefMet Name:	Cusparine
Synonyms:	AC1L9DLB; SureCN952682; C10655; CHEMBL456954; AKOS000277515 [PubChem Synonyms]
Exact Mass:	307.1208 (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:	C19H17NO3
InChIKey:	RIXOVHWIYRZQDC-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Quinolines and derivatives [C0001253]
ClassyFire subclass:	Quinolines and derivatives [C0001253]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	COc1cc(CCc2ccc3c(c2)OCO3)nc2ccccc12
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442893
CHEBI ID:	3964
KEGG ID:	C10655
EPA CompTox DB:	DTXCID50283088
Plant Metabolite Hub(Pmhub):	MS000021813

Calculated physicochemical properties (?):

Heavy Atoms:	23
Rings:	4
Aromatic Rings:	3
Rotatable Bonds:	4
van der Waals Molecular volume:	271.37 Å3 molecule-1
Toplogical Polar Sufrace Area:	44.72 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	4
logP:	3.76
Molar Refractivity:	88.27
Fraction sp3 Carbons:	0.21
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