Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37177
Common Name:	Saccharopine
Systematic Name:	(2S)-2-{[(5S)-5-amino-5-carboxypentyl]amino}pentanedioic acid
RefMet Name:	Saccharopine
Synonyms:	[PubChem Synonyms]
Exact Mass:	276.1321 (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:	C11H20N2O6
InChIKey:	ZDGJAHTZVHVLOT-YUMQZZPRSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	Glutamic acid and derivatives [C0004323]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C(CCN[C@@H](CCC(=O)O)C(=O)O)C[C@@H](C(=O)O)N
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:	160556
CHEBI ID:	16927
HMDB ID:	HMDB0000279
KEGG ID:	C00449
Chemspider ID:	141086
METLIN ID:	383
MetaCyc ID:	SACCHAROPINE
NP-MRD ID(NMR):	NP0001133
Plant Metabolite Hub(Pmhub):	MS000000408

Calculated physicochemical properties (?):

Heavy Atoms:	19
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	11
van der Waals Molecular volume:	265.68 Å3 molecule-1
Toplogical Polar Sufrace Area:	149.95 Å2 molecule-1
Hydrogen Bond Donors:	5
Hydrogen Bond Acceptors:	6
logP:	0.33
Molar Refractivity:	67.27
Fraction sp3 Carbons:	0.73
sp3 Carbons:	8

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME pathways containing this metabolite

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