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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 04:57:31 UTC

Update Date

2021-09-24 04:57:31 UTC

HMDB ID

HMDB0303829

Secondary Accession Numbers

None

Metabolite Identification

Common Name

mercaptoacetaldehyde

Description

2-sulfanylacetaldehyde belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. Based on a literature review very few articles have been published on 2-sulfanylacetaldehyde.

Structure

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

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Sulphanylacetaldehyde	Generator

Chemical Formula

C₂H₄OS

Average Molecular Weight

76.11

Monoisotopic Molecular Weight

75.998285923

IUPAC Name

2-sulfanylacetaldehyde

Traditional Name

sulfacet

CAS Registry Number

Not Available

SMILES

SCC=O

InChI Identifier

InChI=1S/C2H4OS/c3-1-2-4/h1,4H,2H2

InChI Key

FLJWVVUJGVNXMZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thiols

Sub Class

Alkylthiols

Direct Parent

Alkylthiols

Alternative Parents

Substituents

Alkylthiol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Odor

cabbage

Disposition

Not Available

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	0.49	ALOGPS
logP	-0.16	ChemAxon
logS	-0.66	ALOGPS
pKa (Strongest Acidic)	9.63	ChemAxon
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	19.55 m³·mol⁻¹	ChemAxon
Polarizability	7.3 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	122.855	32859911
AllCCS	[M+H-H2O]+	118.41	32859911
AllCCS	[M+Na]+	128.207	32859911
AllCCS	[M+NH4]+	127.008	32859911
AllCCS	[M-H]-	149.672	32859911
AllCCS	[M+Na-2H]-	156.441	32859911
AllCCS	[M+HCOO]-	163.852	32859911
DeepCCS	[M+H]+	119.92	30932474
DeepCCS	[M-H]-	118.057	30932474
DeepCCS	[M-2H]-	153.429	30932474
DeepCCS	[M+Na]+	127.723	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
mercaptoacetaldehyde,1TMS,isomer #1	C[Si](C)(C)SCC=O	979.7	Semi standard non polar	33892256
mercaptoacetaldehyde,1TMS,isomer #1	C[Si](C)(C)SCC=O	935.2	Standard non polar	33892256
mercaptoacetaldehyde,1TMS,isomer #1	C[Si](C)(C)SCC=O	1231.7	Standard polar	33892256
mercaptoacetaldehyde,1TMS,isomer #2	C[Si](C)(C)OC=CS	1012.1	Semi standard non polar	33892256
mercaptoacetaldehyde,1TMS,isomer #2	C[Si](C)(C)OC=CS	983.5	Standard non polar	33892256
mercaptoacetaldehyde,1TMS,isomer #2	C[Si](C)(C)OC=CS	1255.2	Standard polar	33892256
mercaptoacetaldehyde,2TMS,isomer #1	C[Si](C)(C)OC=CS[Si](C)(C)C	1154.9	Semi standard non polar	33892256
mercaptoacetaldehyde,2TMS,isomer #1	C[Si](C)(C)OC=CS[Si](C)(C)C	1114.1	Standard non polar	33892256
mercaptoacetaldehyde,2TMS,isomer #1	C[Si](C)(C)OC=CS[Si](C)(C)C	1244.5	Standard polar	33892256
mercaptoacetaldehyde,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)SCC=O	1198.4	Semi standard non polar	33892256
mercaptoacetaldehyde,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)SCC=O	1178.7	Standard non polar	33892256
mercaptoacetaldehyde,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)SCC=O	1373.6	Standard polar	33892256
mercaptoacetaldehyde,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=CS	1209.4	Semi standard non polar	33892256
mercaptoacetaldehyde,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=CS	1219.5	Standard non polar	33892256
mercaptoacetaldehyde,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=CS	1447.9	Standard polar	33892256
mercaptoacetaldehyde,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=CS[Si](C)(C)C(C)(C)C	1586.6	Semi standard non polar	33892256
mercaptoacetaldehyde,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=CS[Si](C)(C)C(C)(C)C	1558.5	Standard non polar	33892256
mercaptoacetaldehyde,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=CS[Si](C)(C)C(C)(C)C	1494.1	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - mercaptoacetaldehyde 10V, Positive-QTOF	splash10-004i-9000000000-1507eb1c0448cbccd745	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - mercaptoacetaldehyde 20V, Positive-QTOF	splash10-004i-9000000000-e8dc9c7cdd9bc9983cc1	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - mercaptoacetaldehyde 40V, Positive-QTOF	splash10-0a4i-9000000000-35bdbb0c30a4a215116b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - mercaptoacetaldehyde 10V, Negative-QTOF	splash10-00di-9000000000-5f8ad07724310fe766ca	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - mercaptoacetaldehyde 20V, Negative-QTOF	splash10-00di-9000000000-4020a561d07a54cc8864	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - mercaptoacetaldehyde 40V, Negative-QTOF	splash10-0006-9000000000-4f4925a40c235b94af14	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - mercaptoacetaldehyde 10V, Positive-QTOF	splash10-004i-9000000000-886681141b8f74349189	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - mercaptoacetaldehyde 20V, Positive-QTOF	splash10-052f-9000000000-479a45a00709b4dae128	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - mercaptoacetaldehyde 40V, Positive-QTOF	splash10-052f-9000000000-b383dff99c0988c6a629	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - mercaptoacetaldehyde 10V, Negative-QTOF	splash10-0089-9000000000-79a915d2f245d00853a0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - mercaptoacetaldehyde 20V, Negative-QTOF	splash10-001i-9000000000-942ac689538269d6ca7b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - mercaptoacetaldehyde 40V, Negative-QTOF	splash10-001i-9000000000-942ac689538269d6ca7b	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB029630

KNApSAcK ID

Not Available

Chemspider ID

70172

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Not Available

Showing metabocard for mercaptoacetaldehyde (HMDB0303829)

MOL for HMDB0303829 (mercaptoacetaldehyde)

3D MOL for HMDB0303829 (mercaptoacetaldehyde)

3D SDF for HMDB0303829 (mercaptoacetaldehyde)

3D-SDF for HMDB0303829 (mercaptoacetaldehyde)

PDB for HMDB0303829 (mercaptoacetaldehyde)

3D PDB for HMDB0303829 (mercaptoacetaldehyde)

SMILES for HMDB0303829 (mercaptoacetaldehyde)

INCHI for HMDB0303829 (mercaptoacetaldehyde)

Structure for HMDB0303829 (mercaptoacetaldehyde)

3D Structure for HMDB0303829 (mercaptoacetaldehyde)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra