Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68241
Common Name:	Lycobetaine
Systematic Name:	N-[(1S)-2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]butanamide
RefMet Name:	Lycobetaine
Synonyms:	Ungeremine; 1,2,3,3a,6,7,12b,12c-Octadehydro-2-hydroxylycoranium; Lycoranium, 1,2,3,3a,6,7,12b,12c-octadehydro-2-hydroxy- [PubChem Synonyms]
Exact Mass:	266.0817 (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:	C16H12NO3
InChIKey:	DFQOXFIPAAMFAU-UHFFFAOYSA-O
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Quinolines and derivatives [C0001253]
ClassyFire subclass:	Benzoquinolines [C0001908]
ClassyFire direct parent:	Phenanthridines and derivatives [C0000100]
SMILES:	C1C[n+]2cc3cc4c(cc3c3cc(cc1c23)O)OCO4
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	159646
CHEBI ID:	32277
KEGG ID:	C12189
Plant Metabolite Hub(Pmhub):	MS000022911

Calculated physicochemical properties (?):

Heavy Atoms:	20
Rings:	5
Aromatic Rings:	2
Rotatable Bonds:	0
van der Waals Molecular volume:	221.97 Å3 molecule-1
Toplogical Polar Sufrace Area:	45.84 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	4
logP:	2.71
Molar Refractivity:	73.81
Fraction sp3 Carbons:	0.19
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