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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 17:30:17 UTC

Update Date

2023-02-21 17:18:45 UTC

HMDB ID

HMDB0029415

Secondary Accession Numbers

HMDB29415

Metabolite Identification

Common Name

S-Carboxymethyl-L-cysteine

Description

S-carboxymethylcysteine (carbocisteine) is the most frequently prescribed mucoactive agent for long-term COPD (chronic obstructive pulmonary disease) use in a number of countries. In addition to its mucoregulatory activity, carbocisteine exhibits free-radical scavenging and anti-inflammatory properties. S-Carboxymethyl-L-cysteine can be found in root vegetables and has been isolated from radish seedlings. S-carboxymethyl-L-cysteine can be detectable in urine especially after the processing of chlorinated compounds by gut microlfora.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Carbocisteine	Kegg
Mucofan	Kegg
(L)-2-Amino-3-(carboxymethylthio)propionic acid	HMDB
(R)-S-(Carboxymethyl)cysteine	HMDB
1-Carboxymethylcysteine	HMDB
2-Amino-3-(carboxymethylthio)propionic acid	HMDB
2-Amino-3-[(carboxymethyl)sulfanyl]propanoic acid	HMDB
3-((Carboxymethyl)thio)alanine	HMDB
3-(Carboxymethylthio)-L-alanine	HMDB
3-(Carboxymethylthio)alanine	HMDB
3-[(Carboxymethyl)thio]-L-alanine	HMDB
3-[(Carboxymethyl)thio]alanine	HMDB
5-Amino-3-thiadihexanoic acid	HMDB
Carboxymethylated cysteine	HMDB
Carboxymethylcysteine	HMDB
Carboxymethylenecysteine	HMDB
L-3-((Carboxymethyl)thio)alanine	HMDB
L-Carboxymethylcysteine	HMDB
Loviscol	HMDB
Muciclar	HMDB
Mucocis	HMDB
Mucodine	HMDB
Mucodyne	HMDB
Reomucil	HMDB
Rhinathiol	HMDB
S-(Carboxymethyl)-(R)-cysteine	HMDB
S-(Carboxymethyl)-L-cysteine	HMDB
S-(Carboxymethyl)cysteine	HMDB
S-Carboxylmethyl-L-cysteine	HMDB
S-Carboxymethylcysteine	HMDB
Thiodril	HMDB
Carbocysteine, L-isomer	HMDB
S Carboxymethylcysteine	HMDB
Mukodin	HMDB
Carbocysteine, L isomer	HMDB
L-Isomer carbocysteine	HMDB

Chemical Formula

C₅H₉NO₄S

Average Molecular Weight

179.194

Monoisotopic Molecular Weight

179.025228471

IUPAC Name

2-amino-3-[(carboxymethyl)sulfanyl]propanoic acid

Traditional Name

carbocystein

CAS Registry Number

2387-59-9

SMILES

NC(CSCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)

InChI Key

GBFLZEXEOZUWRN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cysteine and derivatives

Alternative Parents

Substituents

Cysteine or derivatives
Alpha-amino acid
Dicarboxylic acid or derivatives
Amino acid
Carboxylic acid
Thioether
Sulfenyl compound
Dialkylthioether
Amine
Organic nitrogen compound
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic oxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organopnictogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Feces (PMID: 27543620)

Cellular substructure

Extracellular (HMDB: HMDB0029415)
Cytoplasm (HMDB: HMDB0029415)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029415)

Source

Endogenous

Endogenous (HMDB: HMDB0029415)

Plant

Plant (HMDB: HMDB0029415)

Exogenous

Food

Food (HMDB: HMDB0029415)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Exogenous (HMDB: HMDB0029415)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	204 - 207 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Baker	141.133	30932474
[M+H]+	MetCCS_train_pos	137.185	30932474

Predicted Molecular Properties

Property	Value	Source
Water Solubility	21.6 g/L	ALOGPS
logP	-3.2	ALOGPS
logP	-3.3	ChemAxon
logS	-0.92	ALOGPS
pKa (Strongest Acidic)	1.84	ChemAxon
pKa (Strongest Basic)	9.14	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	5	ChemAxon
Refractivity	39.11 m³·mol⁻¹	ChemAxon
Polarizability	16.66 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]+	138.619	31661259
DarkChem	[M-H]-	132.476	31661259
DeepCCS	[M+H]+	132.215	30932474
DeepCCS	[M-H]-	129.167	30932474
DeepCCS	[M-2H]-	166.221	30932474
DeepCCS	[M+Na]+	141.127	30932474
AllCCS	[M+H]+	137.5	32859911
AllCCS	[M+H-H2O]+	133.8	32859911
AllCCS	[M+NH4]+	140.9	32859911
AllCCS	[M+Na]+	141.9	32859911
AllCCS	[M-H]-	135.4	32859911
AllCCS	[M+Na-2H]-	137.3	32859911
AllCCS	[M+HCOO]-	139.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
S-Carboxymethyl-L-cysteine	NC(CSCC(O)=O)C(O)=O	2658.5	Standard polar	33892256
S-Carboxymethyl-L-cysteine	NC(CSCC(O)=O)C(O)=O	1448.2	Standard non polar	33892256
S-Carboxymethyl-L-cysteine	NC(CSCC(O)=O)C(O)=O	1893.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
S-Carboxymethyl-L-cysteine,1TMS,isomer #1	C[Si](C)(C)OC(=O)CSCC(N)C(=O)O	1716.3	Semi standard non polar	33892256
S-Carboxymethyl-L-cysteine,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CSCC(=O)O	1758.9	Semi standard non polar	33892256
S-Carboxymethyl-L-cysteine,1TMS,isomer #3	C[Si](C)(C)NC(CSCC(=O)O)C(=O)O	1793.8	Semi standard non polar	33892256
S-Carboxymethyl-L-cysteine,2TMS,isomer #1	C[Si](C)(C)OC(=O)CSCC(N)C(=O)O[Si](C)(C)C	1755.5	Semi standard non polar	33892256
S-Carboxymethyl-L-cysteine,2TMS,isomer #2	C[Si](C)(C)NC(CSCC(=O)O[Si](C)(C)C)C(=O)O	1836.2	Semi standard non polar	33892256
S-Carboxymethyl-L-cysteine,2TMS,isomer #3	C[Si](C)(C)NC(CSCC(=O)O)C(=O)O[Si](C)(C)C	1828.0	Semi standard non polar	33892256
S-Carboxymethyl-L-cysteine,2TMS,isomer #4	C[Si](C)(C)N(C(CSCC(=O)O)C(=O)O)[Si](C)(C)C	1980.5	Semi standard non polar	33892256
S-Carboxymethyl-L-cysteine,3TMS,isomer #1	C[Si](C)(C)NC(CSCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1846.8	Semi standard non polar	33892256
S-Carboxymethyl-L-cysteine,3TMS,isomer #1	C[Si](C)(C)NC(CSCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1815.1	Standard non polar	33892256
S-Carboxymethyl-L-cysteine,3TMS,isomer #2	C[Si](C)(C)OC(=O)CSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2003.5	Semi standard non polar	33892256
S-Carboxymethyl-L-cysteine,3TMS,isomer #2	C[Si](C)(C)OC(=O)CSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1904.0	Standard non polar	33892256
S-Carboxymethyl-L-cysteine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CSCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1980.1	Semi standard non polar	33892256
S-Carboxymethyl-L-cysteine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CSCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1875.5	Standard non polar	33892256
S-Carboxymethyl-L-cysteine,4TMS,isomer #1	C[Si](C)(C)OC(=O)CSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2010.5	Semi standard non polar	33892256
S-Carboxymethyl-L-cysteine,4TMS,isomer #1	C[Si](C)(C)OC(=O)CSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1937.2	Standard non polar	33892256
S-Carboxymethyl-L-cysteine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CSCC(N)C(=O)O	1977.0	Semi standard non polar	33892256
S-Carboxymethyl-L-cysteine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CSCC(=O)O	2006.5	Semi standard non polar	33892256
S-Carboxymethyl-L-cysteine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CSCC(=O)O)C(=O)O	2038.3	Semi standard non polar	33892256
S-Carboxymethyl-L-cysteine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CSCC(N)C(=O)O[Si](C)(C)C(C)(C)C	2206.1	Semi standard non polar	33892256
S-Carboxymethyl-L-cysteine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CSCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2299.1	Semi standard non polar	33892256
S-Carboxymethyl-L-cysteine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CSCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2290.5	Semi standard non polar	33892256
S-Carboxymethyl-L-cysteine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(CSCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2415.1	Semi standard non polar	33892256
S-Carboxymethyl-L-cysteine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CSCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2495.9	Semi standard non polar	33892256
S-Carboxymethyl-L-cysteine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CSCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2389.5	Standard non polar	33892256
S-Carboxymethyl-L-cysteine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2652.4	Semi standard non polar	33892256
S-Carboxymethyl-L-cysteine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2455.4	Standard non polar	33892256
S-Carboxymethyl-L-cysteine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CSCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2657.8	Semi standard non polar	33892256
S-Carboxymethyl-L-cysteine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CSCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2438.6	Standard non polar	33892256
S-Carboxymethyl-L-cysteine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2873.6	Semi standard non polar	33892256
S-Carboxymethyl-L-cysteine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2664.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - S-Carboxymethyl-L-cysteine GC-EI-TOF (Non-derivatized)	splash10-05mk-1920000000-1bfde05bf74ad952988c	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - S-Carboxymethyl-L-cysteine GC-EI-TOF (Non-derivatized)	splash10-0gba-0950000000-3deefa0cf048f58da5b7	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - S-Carboxymethyl-L-cysteine GC-EI-TOF (Non-derivatized)	splash10-05mk-1920000000-1bfde05bf74ad952988c	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - S-Carboxymethyl-L-cysteine GC-EI-TOF (Non-derivatized)	splash10-0gba-0950000000-3deefa0cf048f58da5b7	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-Carboxymethyl-L-cysteine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9200000000-c20980f00a00f1e6e180	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-Carboxymethyl-L-cysteine GC-MS (2 TMS) - 70eV, Positive	splash10-05g4-9650000000-0aed012631a77de5b93a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-Carboxymethyl-L-cysteine 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 - S-Carboxymethyl-L-cysteine 10V, Positive-QTOF	splash10-001i-3900000000-33a818ac062af18410a9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Carboxymethyl-L-cysteine 20V, Positive-QTOF	splash10-000x-9500000000-c7b2a3062072d67fbc4b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Carboxymethyl-L-cysteine 40V, Positive-QTOF	splash10-00du-9100000000-0e0a6581889fafc8e6d2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Carboxymethyl-L-cysteine 10V, Negative-QTOF	splash10-004l-6900000000-ee309c95fd84852db457	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Carboxymethyl-L-cysteine 20V, Negative-QTOF	splash10-0006-9200000000-396c0c726a8b135b8da4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Carboxymethyl-L-cysteine 40V, Negative-QTOF	splash10-000f-9000000000-5243edfeeee8b8e7df3e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Carboxymethyl-L-cysteine 10V, Negative-QTOF	splash10-0006-9000000000-2205efc680b90ef8e86d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Carboxymethyl-L-cysteine 20V, Negative-QTOF	splash10-0005-9000000000-c2902dceba4c5c456423	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Carboxymethyl-L-cysteine 40V, Negative-QTOF	splash10-0005-9000000000-95016c8505c678c2d2ef	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Carboxymethyl-L-cysteine 10V, Positive-QTOF	splash10-00kf-8900000000-5572c3ac9193ded60872	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Carboxymethyl-L-cysteine 20V, Positive-QTOF	splash10-0079-9100000000-f93524089b1962d1a05c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Carboxymethyl-L-cysteine 40V, Positive-QTOF	splash10-00dl-9000000000-3faa3225eb4898645240	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	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

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	27543620	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

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

FDB000507

KNApSAcK ID

Not Available

Chemspider ID

1050

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Carbocisteine

METLIN ID

Not Available

PubChem Compound

1080

PDB ID

Not Available

ChEBI ID

971853

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for S-Carboxymethyl-L-cysteine (HMDB0029415)

MOL for HMDB0029415 (S-Carboxymethyl-L-cysteine)

3D MOL for HMDB0029415 (S-Carboxymethyl-L-cysteine)

3D SDF for HMDB0029415 (S-Carboxymethyl-L-cysteine)

3D-SDF for HMDB0029415 (S-Carboxymethyl-L-cysteine)

PDB for HMDB0029415 (S-Carboxymethyl-L-cysteine)

3D PDB for HMDB0029415 (S-Carboxymethyl-L-cysteine)

SMILES for HMDB0029415 (S-Carboxymethyl-L-cysteine)

INCHI for HMDB0029415 (S-Carboxymethyl-L-cysteine)

Structure for HMDB0029415 (S-Carboxymethyl-L-cysteine)

3D Structure for HMDB0029415 (S-Carboxymethyl-L-cysteine)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra