Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51381
Common Name:	Ectoine
Systematic Name:	(4S)-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid
RefMet Name:	Ectoine
Synonyms:	(+)-1,4,5,6-tetrahydro-2-methyl-4-pyrimidinecarboxylic acid; L-ectoine [PubChem Synonyms]
Exact Mass:	142.0742 (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:	C6H10N2O2
InChIKey:	WQXNXVUDBPYKBA-YFKPBYRVSA-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:	Alpha amino acids [C0002404]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC1=N[C@@H](CCN1)C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	126041
CHEBI ID:	27592
HMDB ID:	HMDB0240650
KEGG ID:	C06231
Natural Products Atlas ID:	NP024861
NP-MRD ID(NMR):	NP0021264
EPA CompTox DB:	DTXCID90817285
Plant Metabolite Hub(Pmhub):	MS000007701

Calculated physicochemical properties (?):

Heavy Atoms:	10
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	1
van der Waals Molecular volume:	134.30 Å3 molecule-1
Toplogical Polar Sufrace Area:	61.69 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	3
logP:	0.42
Molar Refractivity:	38.15
Fraction sp3 Carbons:	0.67
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