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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 15:16:49 UTC

Update Date

2023-02-21 17:18:10 UTC

HMDB ID

HMDB0014447

Secondary Accession Numbers

HMDB14447

Metabolite Identification

Common Name

Tranexamic Acid

Description

Tranexamic Acid, also known as tranexmate or acido tranexamico, belongs to the class of organic compounds known as amino acids. These are organic compounds that contain at least one carboxyl group and one amino group. Tranexamic Acid is a drug which is used for use in patients with hemophilia for short term use (two to eight days) to reduce or prevent hemorrhage and reduce the need for replacement therapy during and following tooth extraction. it can also be used for excessive bleeding in menstruation, surgery, or trauma cases. Tranexamic Acid is only found in individuals that have used or taken this drug. Tranexamic Acid is a very strong basic compound (based on its pKa). In humans, tranexamic Acid is involved in tranexamic acid action pathway. It is an antifibrinolytic hemostatic used in severe hemorrhage. Oral LD50 in mice is >10 gm/kg. In patients with hereditary angioedema, inhibition of the formation and activity of plasmin by tranexamic acid may prevent attacks of angioedema by decreasing plasmin-induced activation of the first complement protein (C1). Tranexamic acid in a concentration of 1 mg per mL does not aggregate platelets in vitro. Tranexamic acid is about 10 times more potent in vitro than aminocaproic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Acide tranexamique	ChEBI
Acido tranexamico	ChEBI
Acidum tranexamicum	ChEBI
Cyklokapron	ChEBI
Tranexamsaeure	ChEBI
Tranexmic acid	ChEBI
Tranhexamic acid	ChEBI
trans AMCHA	ChEBI
trans-4-(Aminomethyl)cyclohexanecarboxylic acid	ChEBI
trans-4-AMINOMETHYLCYCLOHEXANE-1-carboxylIC ACID	ChEBI
trans-Amcha	ChEBI
trans-Tranexamic acid	ChEBI
Tranexmate	Generator
Tranhexamate	Generator
trans-4-(Aminomethyl)cyclohexanecarboxylate	Generator
trans-4-AMINOMETHYLCYCLOHEXANE-1-carboxylate	Generator
trans-Tranexamate	Generator
Tranexamate	Generator

Chemical Formula

C₈H₁₅NO₂

Average Molecular Weight

157.2102

Monoisotopic Molecular Weight

157.110278729

IUPAC Name

(1r,4r)-4-(aminomethyl)cyclohexane-1-carboxylic acid

Traditional Name

tranexamic acid

CAS Registry Number

1197-18-8

SMILES

NC[C@H]1CC[C@@H](CC1)C(O)=O

InChI Identifier

InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)/t6-,7-

InChI Key

GYDJEQRTZSCIOI-LJGSYFOKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as amino acids. These are organic compounds that contain at least one carboxyl group and one amino group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Amino acids

Alternative Parents

Substituents

Amino acid
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

monocarboxylic acid (CHEBI:48669 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Extracellular (HMDB: HMDB0014447)

Source

Exogenous

Exogenous (HMDB: HMDB0014447)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Tranexamic Acid Action Pathway (PathBank: SMP0000287)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	> 300 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	18.2 g/L	Not Available
LogP	0.3	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	18.2 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-1.6	ChemAxon
logS	-0.94	ALOGPS
pKa (Strongest Acidic)	4.56	ChemAxon
pKa (Strongest Basic)	10.22	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	63.32 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	41.9 m³·mol⁻¹	ChemAxon
Polarizability	17.28 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	134.877	31661259
DarkChem	[M-H]-	132.969	31661259
DeepCCS	[M+H]+	134.358	30932474
DeepCCS	[M-H]-	130.749	30932474
DeepCCS	[M-2H]-	167.93	30932474
DeepCCS	[M+Na]+	143.468	30932474
AllCCS	[M+H]+	135.9	32859911
AllCCS	[M+H-H2O]+	131.6	32859911
AllCCS	[M+NH4]+	139.9	32859911
AllCCS	[M+Na]+	141.0	32859911
AllCCS	[M-H]-	136.8	32859911
AllCCS	[M+Na-2H]-	138.3	32859911
AllCCS	[M+HCOO]-	140.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tranexamic Acid	NC[C@H]1CC[C@@H](CC1)C(O)=O	2252.4	Standard polar	33892256
Tranexamic Acid	NC[C@H]1CC[C@@H](CC1)C(O)=O	1515.1	Standard non polar	33892256
Tranexamic Acid	NC[C@H]1CC[C@@H](CC1)C(O)=O	1490.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tranexamic Acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1CC[C@H](CN)CC1	1514.8	Semi standard non polar	33892256
Tranexamic Acid,1TMS,isomer #2	C[Si](C)(C)NC[C@H]1CC[C@H](C(=O)O)CC1	1645.5	Semi standard non polar	33892256
Tranexamic Acid,2TMS,isomer #1	C[Si](C)(C)NC[C@H]1CC[C@H](C(=O)O[Si](C)(C)C)CC1	1648.9	Semi standard non polar	33892256
Tranexamic Acid,2TMS,isomer #1	C[Si](C)(C)NC[C@H]1CC[C@H](C(=O)O[Si](C)(C)C)CC1	1684.2	Standard non polar	33892256
Tranexamic Acid,2TMS,isomer #1	C[Si](C)(C)NC[C@H]1CC[C@H](C(=O)O[Si](C)(C)C)CC1	1968.2	Standard polar	33892256
Tranexamic Acid,2TMS,isomer #2	C[Si](C)(C)N(C[C@H]1CC[C@H](C(=O)O)CC1)[Si](C)(C)C	1877.1	Semi standard non polar	33892256
Tranexamic Acid,2TMS,isomer #2	C[Si](C)(C)N(C[C@H]1CC[C@H](C(=O)O)CC1)[Si](C)(C)C	1827.4	Standard non polar	33892256
Tranexamic Acid,2TMS,isomer #2	C[Si](C)(C)N(C[C@H]1CC[C@H](C(=O)O)CC1)[Si](C)(C)C	2220.5	Standard polar	33892256
Tranexamic Acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1CC[C@H](CN([Si](C)(C)C)[Si](C)(C)C)CC1	1841.6	Semi standard non polar	33892256
Tranexamic Acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1CC[C@H](CN([Si](C)(C)C)[Si](C)(C)C)CC1	1852.0	Standard non polar	33892256
Tranexamic Acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1CC[C@H](CN([Si](C)(C)C)[Si](C)(C)C)CC1	1904.7	Standard polar	33892256
Tranexamic Acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1CC[C@H](CN)CC1	1734.6	Semi standard non polar	33892256
Tranexamic Acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC[C@H]1CC[C@H](C(=O)O)CC1	1901.0	Semi standard non polar	33892256
Tranexamic Acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC[C@H]1CC[C@H](C(=O)O[Si](C)(C)C(C)(C)C)CC1	2093.5	Semi standard non polar	33892256
Tranexamic Acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC[C@H]1CC[C@H](C(=O)O[Si](C)(C)C(C)(C)C)CC1	2141.5	Standard non polar	33892256
Tranexamic Acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC[C@H]1CC[C@H](C(=O)O[Si](C)(C)C(C)(C)C)CC1	2196.2	Standard polar	33892256
Tranexamic Acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C[C@H]1CC[C@H](C(=O)O)CC1)[Si](C)(C)C(C)(C)C	2280.0	Semi standard non polar	33892256
Tranexamic Acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C[C@H]1CC[C@H](C(=O)O)CC1)[Si](C)(C)C(C)(C)C	2248.2	Standard non polar	33892256
Tranexamic Acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C[C@H]1CC[C@H](C(=O)O)CC1)[Si](C)(C)C(C)(C)C	2343.0	Standard polar	33892256
Tranexamic Acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1CC[C@H](CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1	2491.0	Semi standard non polar	33892256
Tranexamic Acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1CC[C@H](CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1	2487.3	Standard non polar	33892256
Tranexamic Acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1CC[C@H](CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1	2245.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tranexamic Acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0089-9300000000-a2879e3e82ff6def0490	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tranexamic Acid GC-MS (1 TMS) - 70eV, Positive	splash10-0fl3-5900000000-1a913e8fabe0428ad408	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tranexamic Acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tranexamic Acid 35V, Positive-QTOF	splash10-0002-9000000000-112fa48ed4ac17a5179e	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tranexamic Acid 10V, Positive-QTOF	splash10-052f-1900000000-1962eee8311ed50bfeca	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tranexamic Acid 20V, Positive-QTOF	splash10-0007-5900000000-b105f678c513b707dc19	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tranexamic Acid 40V, Positive-QTOF	splash10-006t-9000000000-fbc5072e5d97dda1b7d7	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tranexamic Acid 10V, Negative-QTOF	splash10-0a4i-0900000000-34da1f51d1ee749e3aab	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tranexamic Acid 20V, Negative-QTOF	splash10-08fr-1900000000-935430d5dd848105bc78	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tranexamic Acid 40V, Negative-QTOF	splash10-01po-9400000000-087cae2e1f6218c2c233	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tranexamic Acid 10V, Positive-QTOF	splash10-0005-9600000000-9e76318f98dca56cd89e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tranexamic Acid 20V, Positive-QTOF	splash10-0005-9800000000-4d79429c64e7d679fcfb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tranexamic Acid 40V, Positive-QTOF	splash10-052g-9000000000-c75f4309991571d358f2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tranexamic Acid 10V, Negative-QTOF	splash10-0a4i-0900000000-0f7129c598f6efd38657	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tranexamic Acid 20V, Negative-QTOF	splash10-0bt9-1900000000-aff35fbd5bfb31783171	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tranexamic Acid 40V, Negative-QTOF	splash10-0006-9800000000-78de9bf4dc31cb5308a8	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Tranexamic Acid Action Pathway		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Available	Not Available	Normal	21059682	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	21059682 1740537	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Available	Not Available	Ulcerative colitis	21059682	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Ulcerative colitis	21059682 1740537	details

Associated Disorders and Diseases

Disease References

Ulcerative colitis

Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Nucleic Acids Res. 2011 Jan;39(Database issue):D1035-41. doi: 10.1093/nar/gkq1126. Epub 2010 Nov 8. [PubMed:21059682 ]
Almer S, Andersson T, Strom M: Pharmacokinetics of tranexamic acid in patients with ulcerative colitis and in healthy volunteers after the single instillation of 2 g rectally. J Clin Pharmacol. 1992 Jan;32(1):49-54. [PubMed:1740537 ]

Associated OMIM IDs

None

External Links

DrugBank ID

DB00302

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10482000

KEGG Compound ID

C12535

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Tranexamic_Acid

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

48669

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. Plasminogen

General function:: Involved in serine-type endopeptidase activity
Specific function:: Angiostatin is an angiogenesis inhibitor that blocks neovascularization and growth of experimental primary and metastatic tumors in vivo
Gene Name:: PLG
Uniprot ID:: P00747
Molecular weight:: 90568.4

References

Dunn CJ, Goa KL: Tranexamic acid: a review of its use in surgery and other indications. Drugs. 1999 Jun;57(6):1005-32. [PubMed:10400410 ]
Marti DN, Schaller J, Llinas M: Solution structure and dynamics of the plasminogen kringle 2-AMCHA complex: 3(1)-helix in homologous domains. Biochemistry. 1999 Nov 30;38(48):15741-55. [PubMed:10625440 ]
Jansen AJ, Andreica S, Claeys M, D'Haese J, Camu F, Jochmans K: Use of tranexamic acid for an effective blood conservation strategy after total knee arthroplasty. Br J Anaesth. 1999 Oct;83(4):596-601. [PubMed:10673876 ]
Bangert K, Thorsen S: Assay of functional plasminogen in rat plasma applicable to experimental studies of thrombolysis. Thromb Haemost. 2000 Aug;84(2):299-306. [PubMed:10959704 ]
Hanson AJ, Quinn MT: Effect of fibrin sealant composition on human neutrophil chemotaxis. J Biomed Mater Res. 2002 Sep 5;61(3):474-81. [PubMed:12115473 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

Showing metabocard for Tranexamic Acid (HMDB0014447)

MOL for HMDB0014447 (Tranexamic Acid)

3D MOL for HMDB0014447 (Tranexamic Acid)

3D SDF for HMDB0014447 (Tranexamic Acid)

3D-SDF for HMDB0014447 (Tranexamic Acid)

PDB for HMDB0014447 (Tranexamic Acid)

3D PDB for HMDB0014447 (Tranexamic Acid)

SMILES for HMDB0014447 (Tranexamic Acid)

INCHI for HMDB0014447 (Tranexamic Acid)

Structure for HMDB0014447 (Tranexamic Acid)

3D Structure for HMDB0014447 (Tranexamic Acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra

Enzymes

References