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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2007-05-23 10:14:53 UTC

Update Date

2021-09-14 15:20:06 UTC

HMDB ID

HMDB0006462

Secondary Accession Numbers

HMDB06462

Metabolite Identification

Common Name

Homocysteinesulfinic acid

Description

Homocysteinesulfinic acid, also known as homocysteinesulphinate, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Homocysteinesulfinic acid has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make homocysteinesulfinic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Homocysteinesulfinic 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
Homocysteinesulfinate	Generator
Homocysteinesulphinate	Generator
Homocysteinesulphinic acid	Generator
Homocysteine sulfinic acid	MeSH
Homocysteinesulfinic acid, (D)-isomer	MeSH
Homocysteinesulfinic acid, (L)-isomer	MeSH
2-amino-4-Sulfino-butanoate	HMDB
2-amino-4-Sulfino-butanoic acid	HMDB
2-amino-4-Sulfino-butyric acid	HMDB
2-amino-4-Sulfinobutyric acid	HMDB
2-Amino-4-sulfinobutanoate	Generator, HMDB
2-Amino-4-sulphinobutanoate	Generator, HMDB
2-Amino-4-sulphinobutanoic acid	Generator, HMDB
Homocysteinesulfinic acid	MeSH

Chemical Formula

C₄H₉NO₄S

Average Molecular Weight

167.184

Monoisotopic Molecular Weight

167.025228471

IUPAC Name

2-amino-4-sulfinobutanoic acid

Traditional Name

homocysteine sulfinic acid

CAS Registry Number

31523-80-5

SMILES

NC(CCS(O)=O)C(O)=O

InChI Identifier

InChI=1S/C4H9NO4S/c5-3(4(6)7)1-2-10(8)9/h3H,1-2,5H2,(H,6,7)(H,8,9)

InChI Key

PDNJLMZEGXHSCU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Thia fatty acid
Fatty acyl
Fatty acid
Sulfinic acid
Sulfinic acid derivative
Amino acid
Alkanesulfinic acid or derivatives
Alkanesulfinic acid
Carboxylic acid
Monocarboxylic acid or derivatives
Organopnictogen compound
Organic oxygen compound
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0006462)

Source

Endogenous

Endogenous (HMDB: HMDB0006462)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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
Water Solubility	30 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-3	ChemAxon
logS	-0.75	ALOGPS
pKa (Strongest Acidic)	-0.27	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	100.62 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	34.27 m³·mol⁻¹	ChemAxon
Polarizability	14.93 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
DarkChem	[M+H]+	136.089	31661259
DarkChem	[M-H]-	129.345	31661259
DeepCCS	[M+H]+	127.275	30932474
DeepCCS	[M-H]-	124.341	30932474
DeepCCS	[M-2H]-	161.19	30932474
DeepCCS	[M+Na]+	135.966	30932474
AllCCS	[M+H]+	136.0	32859911
AllCCS	[M+H-H2O]+	132.2	32859911
AllCCS	[M+NH4]+	139.6	32859911
AllCCS	[M+Na]+	140.7	32859911
AllCCS	[M-H]-	129.5	32859911
AllCCS	[M+Na-2H]-	131.7	32859911
AllCCS	[M+HCOO]-	134.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Homocysteinesulfinic acid	NC(CCS(O)=O)C(O)=O	2864.9	Standard polar	33892256
Homocysteinesulfinic acid	NC(CCS(O)=O)C(O)=O	1417.7	Standard non polar	33892256
Homocysteinesulfinic acid	NC(CCS(O)=O)C(O)=O	1907.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Homocysteinesulfinic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCS(=O)O	1677.4	Semi standard non polar	33892256
Homocysteinesulfinic acid,1TMS,isomer #2	C[Si](C)(C)OS(=O)CCC(N)C(=O)O	1650.3	Semi standard non polar	33892256
Homocysteinesulfinic acid,1TMS,isomer #3	C[Si](C)(C)NC(CCS(=O)O)C(=O)O	1715.3	Semi standard non polar	33892256
Homocysteinesulfinic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCS(=O)O[Si](C)(C)C	1649.1	Semi standard non polar	33892256
Homocysteinesulfinic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCS(=O)O[Si](C)(C)C	1860.4	Standard non polar	33892256
Homocysteinesulfinic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCS(=O)O[Si](C)(C)C	2484.9	Standard polar	33892256
Homocysteinesulfinic acid,2TMS,isomer #2	C[Si](C)(C)NC(CCS(=O)O)C(=O)O[Si](C)(C)C	1762.1	Semi standard non polar	33892256
Homocysteinesulfinic acid,2TMS,isomer #2	C[Si](C)(C)NC(CCS(=O)O)C(=O)O[Si](C)(C)C	1916.5	Standard non polar	33892256
Homocysteinesulfinic acid,2TMS,isomer #2	C[Si](C)(C)NC(CCS(=O)O)C(=O)O[Si](C)(C)C	2287.1	Standard polar	33892256
Homocysteinesulfinic acid,2TMS,isomer #3	C[Si](C)(C)NC(CCS(=O)O[Si](C)(C)C)C(=O)O	1765.1	Semi standard non polar	33892256
Homocysteinesulfinic acid,2TMS,isomer #3	C[Si](C)(C)NC(CCS(=O)O[Si](C)(C)C)C(=O)O	1880.8	Standard non polar	33892256
Homocysteinesulfinic acid,2TMS,isomer #3	C[Si](C)(C)NC(CCS(=O)O[Si](C)(C)C)C(=O)O	2366.1	Standard polar	33892256
Homocysteinesulfinic acid,2TMS,isomer #4	C[Si](C)(C)N(C(CCS(=O)O)C(=O)O)[Si](C)(C)C	1913.7	Semi standard non polar	33892256
Homocysteinesulfinic acid,2TMS,isomer #4	C[Si](C)(C)N(C(CCS(=O)O)C(=O)O)[Si](C)(C)C	1985.7	Standard non polar	33892256
Homocysteinesulfinic acid,2TMS,isomer #4	C[Si](C)(C)N(C(CCS(=O)O)C(=O)O)[Si](C)(C)C	2528.1	Standard polar	33892256
Homocysteinesulfinic acid,3TMS,isomer #1	C[Si](C)(C)NC(CCS(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1762.9	Semi standard non polar	33892256
Homocysteinesulfinic acid,3TMS,isomer #1	C[Si](C)(C)NC(CCS(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2009.4	Standard non polar	33892256
Homocysteinesulfinic acid,3TMS,isomer #1	C[Si](C)(C)NC(CCS(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1953.6	Standard polar	33892256
Homocysteinesulfinic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCS(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1934.2	Semi standard non polar	33892256
Homocysteinesulfinic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCS(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2111.0	Standard non polar	33892256
Homocysteinesulfinic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCS(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2138.7	Standard polar	33892256
Homocysteinesulfinic acid,3TMS,isomer #3	C[Si](C)(C)OS(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1933.7	Semi standard non polar	33892256
Homocysteinesulfinic acid,3TMS,isomer #3	C[Si](C)(C)OS(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2086.8	Standard non polar	33892256
Homocysteinesulfinic acid,3TMS,isomer #3	C[Si](C)(C)OS(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2132.9	Standard polar	33892256
Homocysteinesulfinic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCS(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1953.0	Semi standard non polar	33892256
Homocysteinesulfinic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCS(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2195.2	Standard non polar	33892256
Homocysteinesulfinic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCS(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1887.2	Standard polar	33892256
Homocysteinesulfinic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCS(=O)O	1924.9	Semi standard non polar	33892256
Homocysteinesulfinic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)CCC(N)C(=O)O	1891.0	Semi standard non polar	33892256
Homocysteinesulfinic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCS(=O)O)C(=O)O	1972.6	Semi standard non polar	33892256
Homocysteinesulfinic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCS(=O)O[Si](C)(C)C(C)(C)C	2129.8	Semi standard non polar	33892256
Homocysteinesulfinic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCS(=O)O[Si](C)(C)C(C)(C)C	2392.8	Standard non polar	33892256
Homocysteinesulfinic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCS(=O)O[Si](C)(C)C(C)(C)C	2513.0	Standard polar	33892256
Homocysteinesulfinic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCS(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2217.0	Semi standard non polar	33892256
Homocysteinesulfinic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCS(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2464.6	Standard non polar	33892256
Homocysteinesulfinic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCS(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2386.8	Standard polar	33892256
Homocysteinesulfinic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCS(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2233.7	Semi standard non polar	33892256
Homocysteinesulfinic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCS(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2398.0	Standard non polar	33892256
Homocysteinesulfinic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCS(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2409.0	Standard polar	33892256
Homocysteinesulfinic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(CCS(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2359.3	Semi standard non polar	33892256
Homocysteinesulfinic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(CCS(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2454.6	Standard non polar	33892256
Homocysteinesulfinic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(CCS(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2507.8	Standard polar	33892256
Homocysteinesulfinic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCS(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2412.5	Semi standard non polar	33892256
Homocysteinesulfinic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCS(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2744.1	Standard non polar	33892256
Homocysteinesulfinic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCS(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2303.5	Standard polar	33892256
Homocysteinesulfinic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCS(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2595.6	Semi standard non polar	33892256
Homocysteinesulfinic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCS(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2840.0	Standard non polar	33892256
Homocysteinesulfinic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCS(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2408.6	Standard polar	33892256
Homocysteinesulfinic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2586.2	Semi standard non polar	33892256
Homocysteinesulfinic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2758.2	Standard non polar	33892256
Homocysteinesulfinic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2390.8	Standard polar	33892256
Homocysteinesulfinic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCS(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2803.4	Semi standard non polar	33892256
Homocysteinesulfinic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCS(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3109.1	Standard non polar	33892256
Homocysteinesulfinic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCS(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2342.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Homocysteinesulfinic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0adl-9200000000-99981b86002cec40cf79	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Homocysteinesulfinic acid GC-MS (1 TMS) - 70eV, Positive	splash10-00di-7900000000-a651bf41bfcc5c375edc	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Homocysteinesulfinic 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homocysteinesulfinic acid 10V, Positive-QTOF	splash10-0g4i-0900000000-c0d87e3cb743cced26ec	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homocysteinesulfinic acid 20V, Positive-QTOF	splash10-0ab9-6900000000-aa578f102db2203bf15b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homocysteinesulfinic acid 40V, Positive-QTOF	splash10-0a6r-9000000000-9c8e1af460e0f35b3a68	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homocysteinesulfinic acid 10V, Negative-QTOF	splash10-02t9-3900000000-997a6757b1bdb7a3b7c6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homocysteinesulfinic acid 20V, Negative-QTOF	splash10-03di-9600000000-89ecc566fc499466b2b5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homocysteinesulfinic acid 40V, Negative-QTOF	splash10-03di-9000000000-14fbbb67c21c714bebc1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homocysteinesulfinic acid 10V, Positive-QTOF	splash10-0udi-1900000000-c145b584f210c309bb9b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homocysteinesulfinic acid 20V, Positive-QTOF	splash10-0pi0-9500000000-8f5efce8ea5e94cac24b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homocysteinesulfinic acid 40V, Positive-QTOF	splash10-0a4i-9000000000-01c42b642e4a84b4779c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homocysteinesulfinic acid 10V, Negative-QTOF	splash10-0udi-1900000000-c7ea161e44a49f692271	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homocysteinesulfinic acid 20V, Negative-QTOF	splash10-03di-9100000000-c0f54057602280ec4fd8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homocysteinesulfinic acid 40V, Negative-QTOF	splash10-03di-9000000000-f6f7d7518e9c164d1247	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)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

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

FDB023922

KNApSAcK ID

Not Available

Chemspider ID

142032

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

161712

PDB ID

Not Available

ChEBI ID

137439

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

olles-Bergeret, Bernadette. Synthesis and properties of L- and DL-homocysteine sulfinic and L-homocysteic acids. Bulletin de la Societe de Chimie Biologique (1966), 48(11), 1265-78.

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Homocysteinesulfinic acid (HMDB0006462)

MOL for HMDB0006462 (Homocysteinesulfinic acid)

3D MOL for HMDB0006462 (Homocysteinesulfinic acid)

3D SDF for HMDB0006462 (Homocysteinesulfinic acid)

3D-SDF for HMDB0006462 (Homocysteinesulfinic acid)

PDB for HMDB0006462 (Homocysteinesulfinic acid)

3D PDB for HMDB0006462 (Homocysteinesulfinic acid)

SMILES for HMDB0006462 (Homocysteinesulfinic acid)

INCHI for HMDB0006462 (Homocysteinesulfinic acid)

Structure for HMDB0006462 (Homocysteinesulfinic acid)

3D Structure for HMDB0006462 (Homocysteinesulfinic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra