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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:30:17 UTC

Update Date

2021-09-26 22:55:36 UTC

HMDB ID

HMDB0246486

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-Mercaptobutyramidine

Description

4-Mercaptobutyramidine, also known as 4-MBA, belongs to the class of organic compounds known as carboxamidines. These are carboxylic acid derivatives containing the amidine group. Based on a literature review a small amount of articles have been published on 4-Mercaptobutyramidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-mercaptobutyramidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Mercaptobutyramidine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-MBA	HMDB

Chemical Formula

C₄H₁₀N₂S

Average Molecular Weight

118.2

Monoisotopic Molecular Weight

118.056469504

IUPAC Name

4-sulfanylbutanimidamide

Traditional Name

4-sulfanylbutanimidamide

CAS Registry Number

Not Available

SMILES

NC(=N)CCCS

InChI Identifier

InChI=1S/C4H10N2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H3,5,6)

InChI Key

XHSSRBLTUVPKQU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboxamidines. These are carboxylic acid derivatives containing the amidine group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amidines

Direct Parent

Carboxamidines

Alternative Parents

Substituents

Carboximidamide
Carboxylic acid amidine
Alkylthiol
Organopnictogen compound
Hydrocarbon derivative
Organosulfur compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.41	ALOGPS
logP	0.59	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	10.15	ChemAxon
pKa (Strongest Basic)	12.91	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	49.87 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	44.25 m³·mol⁻¹	ChemAxon
Polarizability	13.15 Å³	ChemAxon
Number of Rings	0	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
DeepCCS	[M+H]+	133.387	30932474
DeepCCS	[M-H]-	131.112	30932474
DeepCCS	[M-2H]-	166.728	30932474
DeepCCS	[M+Na]+	141.325	30932474
AllCCS	[M+H]+	128.0	32859911
AllCCS	[M+H-H2O]+	123.9	32859911
AllCCS	[M+NH4]+	131.9	32859911
AllCCS	[M+Na]+	133.0	32859911
AllCCS	[M-H]-	132.8	32859911
AllCCS	[M+Na-2H]-	136.8	32859911
AllCCS	[M+HCOO]-	141.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Mercaptobutyramidine	NC(=N)CCCS	2227.5	Standard polar	33892256
4-Mercaptobutyramidine	NC(=N)CCCS	1145.6	Standard non polar	33892256
4-Mercaptobutyramidine	NC(=N)CCCS	1423.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Mercaptobutyramidine,1TMS,isomer #1	C[Si](C)(C)SCCCC(=N)N	1486.7	Semi standard non polar	33892256
4-Mercaptobutyramidine,1TMS,isomer #1	C[Si](C)(C)SCCCC(=N)N	1348.3	Standard non polar	33892256
4-Mercaptobutyramidine,1TMS,isomer #1	C[Si](C)(C)SCCCC(=N)N	2788.8	Standard polar	33892256
4-Mercaptobutyramidine,1TMS,isomer #2	C[Si](C)(C)NC(=N)CCCS	1543.6	Semi standard non polar	33892256
4-Mercaptobutyramidine,1TMS,isomer #2	C[Si](C)(C)NC(=N)CCCS	1307.5	Standard non polar	33892256
4-Mercaptobutyramidine,1TMS,isomer #2	C[Si](C)(C)NC(=N)CCCS	2007.8	Standard polar	33892256
4-Mercaptobutyramidine,1TMS,isomer #3	C[Si](C)(C)N=C(N)CCCS	1456.4	Semi standard non polar	33892256
4-Mercaptobutyramidine,1TMS,isomer #3	C[Si](C)(C)N=C(N)CCCS	1261.4	Standard non polar	33892256
4-Mercaptobutyramidine,1TMS,isomer #3	C[Si](C)(C)N=C(N)CCCS	2081.5	Standard polar	33892256
4-Mercaptobutyramidine,2TMS,isomer #1	C[Si](C)(C)NC(=N)CCCS[Si](C)(C)C	1719.3	Semi standard non polar	33892256
4-Mercaptobutyramidine,2TMS,isomer #1	C[Si](C)(C)NC(=N)CCCS[Si](C)(C)C	1568.9	Standard non polar	33892256
4-Mercaptobutyramidine,2TMS,isomer #1	C[Si](C)(C)NC(=N)CCCS[Si](C)(C)C	2387.8	Standard polar	33892256
4-Mercaptobutyramidine,2TMS,isomer #2	C[Si](C)(C)N=C(N)CCCS[Si](C)(C)C	1679.0	Semi standard non polar	33892256
4-Mercaptobutyramidine,2TMS,isomer #2	C[Si](C)(C)N=C(N)CCCS[Si](C)(C)C	1509.2	Standard non polar	33892256
4-Mercaptobutyramidine,2TMS,isomer #2	C[Si](C)(C)N=C(N)CCCS[Si](C)(C)C	2422.5	Standard polar	33892256
4-Mercaptobutyramidine,2TMS,isomer #3	C[Si](C)(C)N(C(=N)CCCS)[Si](C)(C)C	1579.9	Semi standard non polar	33892256
4-Mercaptobutyramidine,2TMS,isomer #3	C[Si](C)(C)N(C(=N)CCCS)[Si](C)(C)C	1564.9	Standard non polar	33892256
4-Mercaptobutyramidine,2TMS,isomer #3	C[Si](C)(C)N(C(=N)CCCS)[Si](C)(C)C	1965.9	Standard polar	33892256
4-Mercaptobutyramidine,2TMS,isomer #4	C[Si](C)(C)N=C(CCCS)N[Si](C)(C)C	1568.7	Semi standard non polar	33892256
4-Mercaptobutyramidine,2TMS,isomer #4	C[Si](C)(C)N=C(CCCS)N[Si](C)(C)C	1480.8	Standard non polar	33892256
4-Mercaptobutyramidine,2TMS,isomer #4	C[Si](C)(C)N=C(CCCS)N[Si](C)(C)C	1845.0	Standard polar	33892256
4-Mercaptobutyramidine,3TMS,isomer #1	C[Si](C)(C)SCCCC(=N)N([Si](C)(C)C)[Si](C)(C)C	1764.9	Semi standard non polar	33892256
4-Mercaptobutyramidine,3TMS,isomer #1	C[Si](C)(C)SCCCC(=N)N([Si](C)(C)C)[Si](C)(C)C	1774.1	Standard non polar	33892256
4-Mercaptobutyramidine,3TMS,isomer #1	C[Si](C)(C)SCCCC(=N)N([Si](C)(C)C)[Si](C)(C)C	2015.9	Standard polar	33892256
4-Mercaptobutyramidine,3TMS,isomer #2	C[Si](C)(C)N=C(CCCS[Si](C)(C)C)N[Si](C)(C)C	1723.1	Semi standard non polar	33892256
4-Mercaptobutyramidine,3TMS,isomer #2	C[Si](C)(C)N=C(CCCS[Si](C)(C)C)N[Si](C)(C)C	1635.6	Standard non polar	33892256
4-Mercaptobutyramidine,3TMS,isomer #2	C[Si](C)(C)N=C(CCCS[Si](C)(C)C)N[Si](C)(C)C	2053.7	Standard polar	33892256
4-Mercaptobutyramidine,3TMS,isomer #3	C[Si](C)(C)N=C(CCCS)N([Si](C)(C)C)[Si](C)(C)C	1632.0	Semi standard non polar	33892256
4-Mercaptobutyramidine,3TMS,isomer #3	C[Si](C)(C)N=C(CCCS)N([Si](C)(C)C)[Si](C)(C)C	1651.3	Standard non polar	33892256
4-Mercaptobutyramidine,3TMS,isomer #3	C[Si](C)(C)N=C(CCCS)N([Si](C)(C)C)[Si](C)(C)C	1775.1	Standard polar	33892256
4-Mercaptobutyramidine,4TMS,isomer #1	C[Si](C)(C)N=C(CCCS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1815.4	Semi standard non polar	33892256
4-Mercaptobutyramidine,4TMS,isomer #1	C[Si](C)(C)N=C(CCCS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1789.2	Standard non polar	33892256
4-Mercaptobutyramidine,4TMS,isomer #1	C[Si](C)(C)N=C(CCCS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1797.4	Standard polar	33892256
4-Mercaptobutyramidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)SCCCC(=N)N	1712.1	Semi standard non polar	33892256
4-Mercaptobutyramidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)SCCCC(=N)N	1592.2	Standard non polar	33892256
4-Mercaptobutyramidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)SCCCC(=N)N	3011.3	Standard polar	33892256
4-Mercaptobutyramidine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=N)CCCS	1739.8	Semi standard non polar	33892256
4-Mercaptobutyramidine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=N)CCCS	1526.5	Standard non polar	33892256
4-Mercaptobutyramidine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=N)CCCS	2115.3	Standard polar	33892256
4-Mercaptobutyramidine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(N)CCCS	1651.2	Semi standard non polar	33892256
4-Mercaptobutyramidine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(N)CCCS	1466.1	Standard non polar	33892256
4-Mercaptobutyramidine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(N)CCCS	2233.8	Standard polar	33892256
4-Mercaptobutyramidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)CCCS[Si](C)(C)C(C)(C)C	2211.2	Semi standard non polar	33892256
4-Mercaptobutyramidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)CCCS[Si](C)(C)C(C)(C)C	2003.6	Standard non polar	33892256
4-Mercaptobutyramidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)CCCS[Si](C)(C)C(C)(C)C	2349.9	Standard polar	33892256
4-Mercaptobutyramidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N)CCCS[Si](C)(C)C(C)(C)C	2080.7	Semi standard non polar	33892256
4-Mercaptobutyramidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N)CCCS[Si](C)(C)C(C)(C)C	1908.1	Standard non polar	33892256
4-Mercaptobutyramidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N)CCCS[Si](C)(C)C(C)(C)C	2564.4	Standard polar	33892256
4-Mercaptobutyramidine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=N)CCCS)[Si](C)(C)C(C)(C)C	2014.8	Semi standard non polar	33892256
4-Mercaptobutyramidine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=N)CCCS)[Si](C)(C)C(C)(C)C	1956.0	Standard non polar	33892256
4-Mercaptobutyramidine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=N)CCCS)[Si](C)(C)C(C)(C)C	2067.8	Standard polar	33892256
4-Mercaptobutyramidine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(CCCS)N[Si](C)(C)C(C)(C)C	2006.2	Semi standard non polar	33892256
4-Mercaptobutyramidine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(CCCS)N[Si](C)(C)C(C)(C)C	1858.4	Standard non polar	33892256
4-Mercaptobutyramidine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(CCCS)N[Si](C)(C)C(C)(C)C	2024.7	Standard polar	33892256
4-Mercaptobutyramidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)SCCCC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2469.6	Semi standard non polar	33892256
4-Mercaptobutyramidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)SCCCC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2368.0	Standard non polar	33892256
4-Mercaptobutyramidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)SCCCC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2242.3	Standard polar	33892256
4-Mercaptobutyramidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(CCCS[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2395.3	Semi standard non polar	33892256
4-Mercaptobutyramidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(CCCS[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2195.0	Standard non polar	33892256
4-Mercaptobutyramidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(CCCS[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2226.7	Standard polar	33892256
4-Mercaptobutyramidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(CCCS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2266.1	Semi standard non polar	33892256
4-Mercaptobutyramidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(CCCS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2243.9	Standard non polar	33892256
4-Mercaptobutyramidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(CCCS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2064.4	Standard polar	33892256
4-Mercaptobutyramidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(CCCS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2681.9	Semi standard non polar	33892256
4-Mercaptobutyramidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(CCCS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2515.6	Standard non polar	33892256
4-Mercaptobutyramidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(CCCS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2203.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Mercaptobutyramidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-054x-9000000000-557b883eb6a61d48a652	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Mercaptobutyramidine 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Mercaptobutyramidine 10V, Positive-QTOF	splash10-0gb9-1900000000-37158931f6e1902a6fa6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Mercaptobutyramidine 20V, Positive-QTOF	splash10-014i-9100000000-78551d6a49b79e96d2ec	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Mercaptobutyramidine 40V, Positive-QTOF	splash10-014i-9000000000-a23711b75d3073755ab7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Mercaptobutyramidine 10V, Negative-QTOF	splash10-014i-0900000000-89b8044455883695266a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Mercaptobutyramidine 20V, Negative-QTOF	splash10-014i-3900000000-75942bcee77f10a613b4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Mercaptobutyramidine 40V, Negative-QTOF	splash10-0006-9000000000-e6c8b70a8ac01465e887	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

115298

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

130303

PDB ID

Not Available

ChEBI ID

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 4-Mercaptobutyramidine (HMDB0246486)

MOL for HMDB0246486 (4-Mercaptobutyramidine)

3D MOL for HMDB0246486 (4-Mercaptobutyramidine)

3D SDF for HMDB0246486 (4-Mercaptobutyramidine)

3D-SDF for HMDB0246486 (4-Mercaptobutyramidine)

PDB for HMDB0246486 (4-Mercaptobutyramidine)

3D PDB for HMDB0246486 (4-Mercaptobutyramidine)

SMILES for HMDB0246486 (4-Mercaptobutyramidine)

INCHI for HMDB0246486 (4-Mercaptobutyramidine)

Structure for HMDB0246486 (4-Mercaptobutyramidine)

3D Structure for HMDB0246486 (4-Mercaptobutyramidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra