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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-22 14:17:43 UTC

Update Date

2023-02-21 17:16:17 UTC

HMDB ID

HMDB0002238

Secondary Accession Numbers

HMDB02238

Metabolite Identification

Common Name

L-Homocysteine sulfonic acid

Description

L-Homocysteine sulfonic acid, also known as L-homocysteine sulphonate, belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom). L-Homocysteine sulfonic 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 L-homocysteine sulfonic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on L-Homocysteine sulfonic acid.

Structure

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

View in JSmol View Stereo Labels

Synonyms

Value	Source
L-Homocysteine sulfonate	Generator
L-Homocysteine sulphonate	Generator
L-Homocysteine sulphonic acid	Generator
(S)-3-amino-3-Carboxy-1-propanesulfonate L-homocysteine (ester)	HMDB
(1R)-1-Amino-3-sulfanylpropane-1-sulfonate	Generator, HMDB
(1R)-1-Amino-3-sulphanylpropane-1-sulphonate	Generator, HMDB
(1R)-1-Amino-3-sulphanylpropane-1-sulphonic acid	Generator, HMDB

Chemical Formula

C₃H₉NO₃S₂

Average Molecular Weight

171.238

Monoisotopic Molecular Weight

171.002384539

IUPAC Name

(1R)-1-amino-3-sulfanylpropane-1-sulfonic acid

Traditional Name

L-homocysteine sulfonate

CAS Registry Number

59729-28-1

SMILES

N[C@@H](CCS)S(O)(=O)=O

InChI Identifier

InChI=1S/C3H9NO3S2/c4-3(1-2-8)9(5,6)7/h3,8H,1-2,4H2,(H,5,6,7)/t3-/m1/s1

InChI Key

MHHDKRFQNZZMOE-GSVOUGTGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfonic acids and derivatives

Sub Class

Organosulfonic acids and derivatives

Direct Parent

Organosulfonic acids

Alternative Parents

Substituents

Alkanesulfonic acid
Sulfonyl
Organosulfonic acid
Alkylthiol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Primary aliphatic amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0002238)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
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)

Equine

Horse (FooDB: FOOD00378)

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)

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	10.8 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	-1.4	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	-3.2	ChemAxon
pKa (Strongest Basic)	7.66	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	80.39 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	36.46 m³·mol⁻¹	ChemAxon
Polarizability	15.63 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]+	137.756	31661259
DarkChem	[M-H]-	130.594	31661259
DeepCCS	[M+H]+	133.822	30932474
DeepCCS	[M-H]-	129.993	30932474
DeepCCS	[M-2H]-	167.393	30932474
DeepCCS	[M+Na]+	142.933	30932474
AllCCS	[M+H]+	137.6	32859911
AllCCS	[M+H-H2O]+	133.8	32859911
AllCCS	[M+NH4]+	141.1	32859911
AllCCS	[M+Na]+	142.2	32859911
AllCCS	[M-H]-	133.4	32859911
AllCCS	[M+Na-2H]-	136.3	32859911
AllCCS	[M+HCOO]-	139.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
L-Homocysteine sulfonic acid	N[C@@H](CCS)S(O)(=O)=O	2449.0	Standard polar	33892256
L-Homocysteine sulfonic acid	N[C@@H](CCS)S(O)(=O)=O	1398.6	Standard non polar	33892256
L-Homocysteine sulfonic acid	N[C@@H](CCS)S(O)(=O)=O	1743.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
L-Homocysteine sulfonic acid,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)[C@@H](N)CCS	1658.7	Semi standard non polar	33892256
L-Homocysteine sulfonic acid,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)[C@@H](N)CCS	1549.4	Standard non polar	33892256
L-Homocysteine sulfonic acid,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)[C@@H](N)CCS	2820.9	Standard polar	33892256
L-Homocysteine sulfonic acid,1TMS,isomer #2	C[Si](C)(C)SCC[C@H](N)S(=O)(=O)O	1796.9	Semi standard non polar	33892256
L-Homocysteine sulfonic acid,1TMS,isomer #2	C[Si](C)(C)SCC[C@H](N)S(=O)(=O)O	1663.5	Standard non polar	33892256
L-Homocysteine sulfonic acid,1TMS,isomer #2	C[Si](C)(C)SCC[C@H](N)S(=O)(=O)O	3318.3	Standard polar	33892256
L-Homocysteine sulfonic acid,1TMS,isomer #3	C[Si](C)(C)N[C@@H](CCS)S(=O)(=O)O	1741.0	Semi standard non polar	33892256
L-Homocysteine sulfonic acid,1TMS,isomer #3	C[Si](C)(C)N[C@@H](CCS)S(=O)(=O)O	1539.1	Standard non polar	33892256
L-Homocysteine sulfonic acid,1TMS,isomer #3	C[Si](C)(C)N[C@@H](CCS)S(=O)(=O)O	2616.1	Standard polar	33892256
L-Homocysteine sulfonic acid,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)[C@@H](N)CCS[Si](C)(C)C	1815.4	Semi standard non polar	33892256
L-Homocysteine sulfonic acid,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)[C@@H](N)CCS[Si](C)(C)C	1806.4	Standard non polar	33892256
L-Homocysteine sulfonic acid,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)[C@@H](N)CCS[Si](C)(C)C	2883.3	Standard polar	33892256
L-Homocysteine sulfonic acid,2TMS,isomer #2	C[Si](C)(C)N[C@@H](CCS)S(=O)(=O)O[Si](C)(C)C	1780.3	Semi standard non polar	33892256
L-Homocysteine sulfonic acid,2TMS,isomer #2	C[Si](C)(C)N[C@@H](CCS)S(=O)(=O)O[Si](C)(C)C	1733.7	Standard non polar	33892256
L-Homocysteine sulfonic acid,2TMS,isomer #2	C[Si](C)(C)N[C@@H](CCS)S(=O)(=O)O[Si](C)(C)C	2259.7	Standard polar	33892256
L-Homocysteine sulfonic acid,2TMS,isomer #3	C[Si](C)(C)N[C@@H](CCS[Si](C)(C)C)S(=O)(=O)O	1879.0	Semi standard non polar	33892256
L-Homocysteine sulfonic acid,2TMS,isomer #3	C[Si](C)(C)N[C@@H](CCS[Si](C)(C)C)S(=O)(=O)O	1779.6	Standard non polar	33892256
L-Homocysteine sulfonic acid,2TMS,isomer #3	C[Si](C)(C)N[C@@H](CCS[Si](C)(C)C)S(=O)(=O)O	2694.9	Standard polar	33892256
L-Homocysteine sulfonic acid,2TMS,isomer #4	C[Si](C)(C)N([C@@H](CCS)S(=O)(=O)O)[Si](C)(C)C	1818.8	Semi standard non polar	33892256
L-Homocysteine sulfonic acid,2TMS,isomer #4	C[Si](C)(C)N([C@@H](CCS)S(=O)(=O)O)[Si](C)(C)C	1804.6	Standard non polar	33892256
L-Homocysteine sulfonic acid,2TMS,isomer #4	C[Si](C)(C)N([C@@H](CCS)S(=O)(=O)O)[Si](C)(C)C	2447.1	Standard polar	33892256
L-Homocysteine sulfonic acid,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CCS[Si](C)(C)C)S(=O)(=O)O[Si](C)(C)C	1910.6	Semi standard non polar	33892256
L-Homocysteine sulfonic acid,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CCS[Si](C)(C)C)S(=O)(=O)O[Si](C)(C)C	1925.7	Standard non polar	33892256
L-Homocysteine sulfonic acid,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CCS[Si](C)(C)C)S(=O)(=O)O[Si](C)(C)C	2316.2	Standard polar	33892256
L-Homocysteine sulfonic acid,3TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)[C@H](CCS)N([Si](C)(C)C)[Si](C)(C)C	1866.6	Semi standard non polar	33892256
L-Homocysteine sulfonic acid,3TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)[C@H](CCS)N([Si](C)(C)C)[Si](C)(C)C	1990.5	Standard non polar	33892256
L-Homocysteine sulfonic acid,3TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)[C@H](CCS)N([Si](C)(C)C)[Si](C)(C)C	2202.6	Standard polar	33892256
L-Homocysteine sulfonic acid,3TMS,isomer #3	C[Si](C)(C)SCC[C@H](N([Si](C)(C)C)[Si](C)(C)C)S(=O)(=O)O	1995.0	Semi standard non polar	33892256
L-Homocysteine sulfonic acid,3TMS,isomer #3	C[Si](C)(C)SCC[C@H](N([Si](C)(C)C)[Si](C)(C)C)S(=O)(=O)O	2008.8	Standard non polar	33892256
L-Homocysteine sulfonic acid,3TMS,isomer #3	C[Si](C)(C)SCC[C@H](N([Si](C)(C)C)[Si](C)(C)C)S(=O)(=O)O	2426.2	Standard polar	33892256
L-Homocysteine sulfonic acid,4TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)[C@H](CCS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2001.6	Semi standard non polar	33892256
L-Homocysteine sulfonic acid,4TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)[C@H](CCS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2160.2	Standard non polar	33892256
L-Homocysteine sulfonic acid,4TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)[C@H](CCS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2226.8	Standard polar	33892256
L-Homocysteine sulfonic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)[C@@H](N)CCS	1919.5	Semi standard non polar	33892256
L-Homocysteine sulfonic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)[C@@H](N)CCS	1841.2	Standard non polar	33892256
L-Homocysteine sulfonic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)[C@@H](N)CCS	2894.2	Standard polar	33892256
L-Homocysteine sulfonic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)SCC[C@H](N)S(=O)(=O)O	2063.0	Semi standard non polar	33892256
L-Homocysteine sulfonic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)SCC[C@H](N)S(=O)(=O)O	1962.5	Standard non polar	33892256
L-Homocysteine sulfonic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)SCC[C@H](N)S(=O)(=O)O	3442.6	Standard polar	33892256
L-Homocysteine sulfonic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCS)S(=O)(=O)O	2028.5	Semi standard non polar	33892256
L-Homocysteine sulfonic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCS)S(=O)(=O)O	1853.6	Standard non polar	33892256
L-Homocysteine sulfonic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCS)S(=O)(=O)O	2722.3	Standard polar	33892256
L-Homocysteine sulfonic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)[C@@H](N)CCS[Si](C)(C)C(C)(C)C	2331.2	Semi standard non polar	33892256
L-Homocysteine sulfonic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)[C@@H](N)CCS[Si](C)(C)C(C)(C)C	2367.1	Standard non polar	33892256
L-Homocysteine sulfonic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)[C@@H](N)CCS[Si](C)(C)C(C)(C)C	2936.8	Standard polar	33892256
L-Homocysteine sulfonic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CCS)S(=O)(=O)O[Si](C)(C)C(C)(C)C	2267.5	Semi standard non polar	33892256
L-Homocysteine sulfonic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CCS)S(=O)(=O)O[Si](C)(C)C(C)(C)C	2291.8	Standard non polar	33892256
L-Homocysteine sulfonic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CCS)S(=O)(=O)O[Si](C)(C)C(C)(C)C	2419.9	Standard polar	33892256
L-Homocysteine sulfonic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCS[Si](C)(C)C(C)(C)C)S(=O)(=O)O	2375.4	Semi standard non polar	33892256
L-Homocysteine sulfonic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCS[Si](C)(C)C(C)(C)C)S(=O)(=O)O	2358.0	Standard non polar	33892256
L-Homocysteine sulfonic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCS[Si](C)(C)C(C)(C)C)S(=O)(=O)O	2753.1	Standard polar	33892256
L-Homocysteine sulfonic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N([C@@H](CCS)S(=O)(=O)O)[Si](C)(C)C(C)(C)C	2288.0	Semi standard non polar	33892256
L-Homocysteine sulfonic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N([C@@H](CCS)S(=O)(=O)O)[Si](C)(C)C(C)(C)C	2331.2	Standard non polar	33892256
L-Homocysteine sulfonic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N([C@@H](CCS)S(=O)(=O)O)[Si](C)(C)C(C)(C)C	2528.4	Standard polar	33892256
L-Homocysteine sulfonic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCS[Si](C)(C)C(C)(C)C)S(=O)(=O)O[Si](C)(C)C(C)(C)C	2592.9	Semi standard non polar	33892256
L-Homocysteine sulfonic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCS[Si](C)(C)C(C)(C)C)S(=O)(=O)O[Si](C)(C)C(C)(C)C	2739.8	Standard non polar	33892256
L-Homocysteine sulfonic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCS[Si](C)(C)C(C)(C)C)S(=O)(=O)O[Si](C)(C)C(C)(C)C	2558.3	Standard polar	33892256
L-Homocysteine sulfonic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)[C@H](CCS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2542.6	Semi standard non polar	33892256
L-Homocysteine sulfonic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)[C@H](CCS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2784.7	Standard non polar	33892256
L-Homocysteine sulfonic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)[C@H](CCS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2431.0	Standard polar	33892256
L-Homocysteine sulfonic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)SCC[C@H](N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S(=O)(=O)O	2679.1	Semi standard non polar	33892256
L-Homocysteine sulfonic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)SCC[C@H](N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S(=O)(=O)O	2789.9	Standard non polar	33892256
L-Homocysteine sulfonic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)SCC[C@H](N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S(=O)(=O)O	2620.5	Standard polar	33892256
L-Homocysteine sulfonic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)[C@H](CCS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2894.0	Semi standard non polar	33892256
L-Homocysteine sulfonic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)[C@H](CCS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3197.4	Standard non polar	33892256
L-Homocysteine sulfonic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)[C@H](CCS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2545.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - L-Homocysteine sulfonic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0536-9100000000-3ee306f63f059539992d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Homocysteine sulfonic 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 - L-Homocysteine sulfonic acid 10V, Positive-QTOF	splash10-0fk9-0900000000-b5be972a64e33616e44a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Homocysteine sulfonic acid 20V, Positive-QTOF	splash10-0596-9000000000-2bbbdc07749a17a5fc80	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Homocysteine sulfonic acid 40V, Positive-QTOF	splash10-0bvi-9000000000-2b0d9a5e43be52215177	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Homocysteine sulfonic acid 10V, Negative-QTOF	splash10-00lr-9700000000-f69fa74d16e8ee6a9229	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Homocysteine sulfonic acid 20V, Negative-QTOF	splash10-001i-9000000000-4eeb36ff87d9a1353f10	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Homocysteine sulfonic acid 40V, Negative-QTOF	splash10-001i-9000000000-b6dca5d6d0e5cb4c2bff	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Homocysteine sulfonic acid 10V, Negative-QTOF	splash10-0159-7900000000-40bc04b505f3cad92bd6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Homocysteine sulfonic acid 20V, Negative-QTOF	splash10-001i-9000000000-a6fb8cd4d3dc149be309	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Homocysteine sulfonic acid 40V, Negative-QTOF	splash10-001i-9000000000-a6fb8cd4d3dc149be309	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Homocysteine sulfonic acid 10V, Positive-QTOF	splash10-00di-1900000000-22697b1f66413bdf3f5f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Homocysteine sulfonic acid 20V, Positive-QTOF	splash10-0abc-9200000000-b17ac33fec90a9c86d8b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Homocysteine sulfonic acid 40V, Positive-QTOF	splash10-0a4i-9000000000-87049996bfef8f1edb50	2021-09-24	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

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

FDB022924

KNApSAcK ID

Not Available

Chemspider ID

13628321

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6566

PubChem Compound

21252279

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

Lemonnier A, Pousset JL, Charpentier C, Moatti N: [Isolation and identification of a new urinary oxydative metabolite of homocystine]. Clin Chim Acta. 1971 Jul;33(2):359-64. [PubMed:5119311 ]

Showing metabocard for L-Homocysteine sulfonic acid (HMDB0002238)

MOL for HMDB0002238 (L-Homocysteine sulfonic acid)

3D MOL for HMDB0002238 (L-Homocysteine sulfonic acid)

3D SDF for HMDB0002238 (L-Homocysteine sulfonic acid)

3D-SDF for HMDB0002238 (L-Homocysteine sulfonic acid)

PDB for HMDB0002238 (L-Homocysteine sulfonic acid)

3D PDB for HMDB0002238 (L-Homocysteine sulfonic acid)

SMILES for HMDB0002238 (L-Homocysteine sulfonic acid)

INCHI for HMDB0002238 (L-Homocysteine sulfonic acid)

Structure for HMDB0002238 (L-Homocysteine sulfonic acid)

3D Structure for HMDB0002238 (L-Homocysteine sulfonic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra