Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52487
Common Name:	Tranexamic acid
Systematic Name:	trans-4-(aminomethyl)cyclohexanecarboxylic acid
RefMet Name:	Tranexamic acid
Synonyms:	Tranexamic acid; Tranexamsaeure; Tranhexamic acid; Trans AMCHA; tranexmic acid; trans-Amcha; trans-Tranexamic acid [PubChem Synonyms]
Exact Mass:	157.1103 (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:	C8H15NO2
InChIKey:	GYDJEQRTZSCIOI-LJGSYFOKSA-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:	Amino acids [C0004176]
SMILES:	C1C[C@@H](CC[C@H]1CN)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:	5526
CHEBI ID:	48669
HMDB ID:	HMDB0014447
EPA CompTox DB:	DTXCID1025350
Plant Metabolite Hub(Pmhub):	MS000001559

Calculated physicochemical properties (?):

Heavy Atoms:	11
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	2
van der Waals Molecular volume:	160.54 Å3 molecule-1
Toplogical Polar Sufrace Area:	63.32 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	2
logP:	1.12
Molar Refractivity:	42.63
Fraction sp3 Carbons:	0.88
sp3 Carbons:	7

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