Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70664
Common Name:	Antirhine
Systematic Name:	(2R)-2-[(2S,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-3-en-1-ol
RefMet Name:	Antirhine
Synonyms:	C09033; AC1L42WY [PubChem Synonyms]
Exact Mass:	296.1889 (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:	C19H24N2O
InChIKey:	RYMNVEAAYOFGCI-RFQFSVLTSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Indoles and derivatives [C0000211]
ClassyFire subclass:	Pyridoindoles [C0001213]
ClassyFire direct parent:	Beta carbolines [C0001914]
MoNA MS spectra:	View MS spectra
SMILES:	C=C[C@H](CO)C1CCN2CCc3c4ccccc4[nH]c3[C@@H]2C1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

Calculated physicochemical properties (?):

Heavy Atoms:	22
Rings:	4
Aromatic Rings:	1
Rotatable Bonds:	3
van der Waals Molecular volume:	294.51 Å3 molecule-1
Toplogical Polar Sufrace Area:	35.50 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	2
logP:	4.24
Molar Refractivity:	92.44
Fraction sp3 Carbons:	0.47
sp3 Carbons:	9

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