Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69594
Common Name:	Valeroidine
Systematic Name:	[(3R,6R)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-methylbutanoate
RefMet Name:	Valeroidine
Synonyms:	AC1L9DUZ; C10869 [PubChem Synonyms]
Exact Mass:	241.1678 (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:	C13H23NO3
InChIKey:	APLLVFVOTXZBFO-RUJICJSRSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Tropane alkaloids [C0000492]
ClassyFire subclass:	Tropane alkaloids [C0000492]
ClassyFire direct parent:	Aliphatic heteropolycyclic compounds
SMILES:	CC(C)CC(=O)O[C@@H]1CC2C[C@H](C(C1)N2C)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	443012
CHEBI ID:	9923
KEGG ID:	C10869
EPA CompTox DB:	DTXCID90964465
Plant Metabolite Hub(Pmhub):	MS000021986

Calculated physicochemical properties (?):

Heavy Atoms:	17
Rings:	2
Aromatic Rings:	0
Rotatable Bonds:	4
van der Waals Molecular volume:	243.47 Å3 molecule-1
Toplogical Polar Sufrace Area:	49.77 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	4
logP:	2.32
Molar Refractivity:	66.58
Fraction sp3 Carbons:	0.92
sp3 Carbons:	12

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