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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:52:39 UTC

Update Date

2021-09-26 23:03:32 UTC

HMDB ID

HMDB0251515

Secondary Accession Numbers

None

Metabolite Identification

Common Name

DL-Cysteine

Description

cysteine, also known as C, 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. cysteine is a very strong basic compound (based on its pKa). A sulfur-containing amino acid that is propanoic acid with an amino group at position 2 and a sulfanyl group at position 3. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dl-cysteine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically DL-Cysteine 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
2-Amino-3-mercaptopropanoic acid	ChEBI
2-Amino-3-mercaptopropionic acid	ChEBI
2-Amino-3-sulfanylpropanoic acid	ChEBI
C	ChEBI
Cisteina	ChEBI
Cys	ChEBI
Cystein	ChEBI
Hcys	ChEBI
Zystein	ChEBI
2-Amino-3-mercaptopropanoate	Generator
2-Amino-3-mercaptopropionate	Generator
2-Amino-3-sulfanylpropanoate	Generator
2-Amino-3-sulphanylpropanoate	Generator
2-Amino-3-sulphanylpropanoic acid	Generator
Cysteine	MeSH
Cysteine hydrochloride	MeSH
Half cystine	MeSH
Half-cystine	MeSH
L Cysteine	MeSH
L-Cysteine	MeSH
Zinc cysteinate	MeSH

Chemical Formula

C₃H₇NO₂S

Average Molecular Weight

121.158

Monoisotopic Molecular Weight

121.019749163

IUPAC Name

2-amino-3-sulfanylpropanoic acid

Traditional Name

cysteine

CAS Registry Number

Not Available

SMILES

NC(CS)C(O)=O

InChI Identifier

InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)

InChI Key

XUJNEKJLAYXESH-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
Amino acid
Alkylthiol
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Hydrocarbon derivative
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Primary aliphatic amine
Organopnictogen compound
Carbonyl group
Amine
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

sulfur-containing amino acid (CHEBI:15356 )
alpha-amino acid (CHEBI:15356 )

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	-2.6	ALOGPS
logP	-2.8	ChemAxon
logS	-0.72	ALOGPS
pKa (Strongest Acidic)	2.35	ChemAxon
pKa (Strongest Basic)	9.05	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	63.32 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	28.22 m³·mol⁻¹	ChemAxon
Polarizability	11.48 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]+	136.221	30932474
DeepCCS	[M-H]-	133.459	30932474
DeepCCS	[M-2H]-	169.861	30932474
DeepCCS	[M+Na]+	144.524	30932474
AllCCS	[M+H]+	130.1	32859911
AllCCS	[M+H-H2O]+	126.0	32859911
AllCCS	[M+NH4]+	134.0	32859911
AllCCS	[M+Na]+	135.1	32859911
AllCCS	[M-H]-	128.7	32859911
AllCCS	[M+Na-2H]-	132.6	32859911
AllCCS	[M+HCOO]-	136.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
DL-Cysteine	NC(CS)C(O)=O	2312.6	Standard polar	33892256
DL-Cysteine	NC(CS)C(O)=O	1171.6	Standard non polar	33892256
DL-Cysteine	NC(CS)C(O)=O	1666.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
DL-Cysteine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CS[Si](C)(C)C	1438.1	Semi standard non polar	33892256
DL-Cysteine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CS[Si](C)(C)C	1444.5	Standard non polar	33892256
DL-Cysteine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CS[Si](C)(C)C	1927.1	Standard polar	33892256
DL-Cysteine,2TMS,isomer #2	C[Si](C)(C)NC(CS)C(=O)O[Si](C)(C)C	1387.8	Semi standard non polar	33892256
DL-Cysteine,2TMS,isomer #2	C[Si](C)(C)NC(CS)C(=O)O[Si](C)(C)C	1334.6	Standard non polar	33892256
DL-Cysteine,2TMS,isomer #2	C[Si](C)(C)NC(CS)C(=O)O[Si](C)(C)C	1606.0	Standard polar	33892256
DL-Cysteine,2TMS,isomer #3	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)O	1522.8	Semi standard non polar	33892256
DL-Cysteine,2TMS,isomer #3	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)O	1463.7	Standard non polar	33892256
DL-Cysteine,2TMS,isomer #3	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)O	1904.9	Standard polar	33892256
DL-Cysteine,2TMS,isomer #4	C[Si](C)(C)N(C(CS)C(=O)O)[Si](C)(C)C	1571.0	Semi standard non polar	33892256
DL-Cysteine,2TMS,isomer #4	C[Si](C)(C)N(C(CS)C(=O)O)[Si](C)(C)C	1448.6	Standard non polar	33892256
DL-Cysteine,2TMS,isomer #4	C[Si](C)(C)N(C(CS)C(=O)O)[Si](C)(C)C	1772.0	Standard polar	33892256
DL-Cysteine,3TMS,isomer #1	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	1548.9	Semi standard non polar	33892256
DL-Cysteine,3TMS,isomer #1	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	1527.3	Standard non polar	33892256
DL-Cysteine,3TMS,isomer #1	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	1621.4	Standard polar	33892256
DL-Cysteine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C	1572.2	Semi standard non polar	33892256
DL-Cysteine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C	1531.7	Standard non polar	33892256
DL-Cysteine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C	1627.4	Standard polar	33892256
DL-Cysteine,3TMS,isomer #3	C[Si](C)(C)SCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1689.9	Semi standard non polar	33892256
DL-Cysteine,3TMS,isomer #3	C[Si](C)(C)SCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1637.2	Standard non polar	33892256
DL-Cysteine,3TMS,isomer #3	C[Si](C)(C)SCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1769.3	Standard polar	33892256
DL-Cysteine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1722.7	Semi standard non polar	33892256
DL-Cysteine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1677.2	Standard non polar	33892256
DL-Cysteine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1601.9	Standard polar	33892256
DL-Cysteine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CS[Si](C)(C)C(C)(C)C	1900.0	Semi standard non polar	33892256
DL-Cysteine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CS[Si](C)(C)C(C)(C)C	1918.7	Standard non polar	33892256
DL-Cysteine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CS[Si](C)(C)C(C)(C)C	2067.9	Standard polar	33892256
DL-Cysteine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CS)C(=O)O[Si](C)(C)C(C)(C)C	1833.0	Semi standard non polar	33892256
DL-Cysteine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CS)C(=O)O[Si](C)(C)C(C)(C)C	1787.8	Standard non polar	33892256
DL-Cysteine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CS)C(=O)O[Si](C)(C)C(C)(C)C	1879.1	Standard polar	33892256
DL-Cysteine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O	1999.9	Semi standard non polar	33892256
DL-Cysteine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O	1918.4	Standard non polar	33892256
DL-Cysteine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O	2055.6	Standard polar	33892256
DL-Cysteine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(CS)C(=O)O)[Si](C)(C)C(C)(C)C	2004.4	Semi standard non polar	33892256
DL-Cysteine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(CS)C(=O)O)[Si](C)(C)C(C)(C)C	1884.3	Standard non polar	33892256
DL-Cysteine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(CS)C(=O)O)[Si](C)(C)C(C)(C)C	1924.9	Standard polar	33892256
DL-Cysteine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2199.9	Semi standard non polar	33892256
DL-Cysteine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2193.9	Standard non polar	33892256
DL-Cysteine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2025.6	Standard polar	33892256
DL-Cysteine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2212.2	Semi standard non polar	33892256
DL-Cysteine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2183.3	Standard non polar	33892256
DL-Cysteine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1954.2	Standard polar	33892256
DL-Cysteine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)SCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2351.1	Semi standard non polar	33892256
DL-Cysteine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)SCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2275.6	Standard non polar	33892256
DL-Cysteine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)SCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2094.4	Standard polar	33892256
DL-Cysteine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2574.9	Semi standard non polar	33892256
DL-Cysteine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2489.9	Standard non polar	33892256
DL-Cysteine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2101.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - DL-Cysteine GC-MS (3 TMS)	splash10-00xr-1890000000-3068583ca3c4276701cc	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DL-Cysteine GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-9000000000-32b524188e59c58fcca9	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DL-Cysteine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DL-Cysteine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DL-Cysteine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DL-Cysteine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DL-Cysteine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DL-Cysteine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DL-Cysteine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-004i-9000000000-d3869cb19f71b573fb76	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - DL-Cysteine 30V, Positive-QTOF	splash10-0a4i-9000000000-9154dd5d04eb63d96507	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - DL-Cysteine 20V, Positive-QTOF	splash10-056r-9000000000-4391542fe6bbb2cbcb37	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - DL-Cysteine 10V, Positive-QTOF	splash10-00di-0900000000-63006506bfb87f1af5d6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - DL-Cysteine 15V, Positive-QTOF	splash10-056r-9500000000-45ff50545b6c2dce15d7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - DL-Cysteine 10V, Positive-QTOF	splash10-056r-9100000000-a51efa41306fdef3bcd0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - DL-Cysteine 20V, Positive-QTOF	splash10-0a4i-9000000000-fdb4a574a8e13f767477	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - DL-Cysteine 40V, Positive-QTOF	splash10-0a4i-9000000000-4268d8660544c10ccdc8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - DL-Cysteine 20V, Positive-QTOF	splash10-056r-9000000000-962170e89e88a1f54972	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DL-Cysteine 10V, Positive-QTOF	splash10-0fi0-9800000000-78cbc311b91d23872f69	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DL-Cysteine 20V, Positive-QTOF	splash10-004i-9200000000-3fcdedc4d6cf699a4861	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DL-Cysteine 40V, Positive-QTOF	splash10-052f-9000000000-1bd0707f53bb665259da	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DL-Cysteine 10V, Negative-QTOF	splash10-00di-5900000000-8fe64b348bb3397756a9	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DL-Cysteine 20V, Negative-QTOF	splash10-0fe0-9600000000-f8d30c8f581f062dcbbf	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DL-Cysteine 40V, Negative-QTOF	splash10-001i-9000000000-8f1929d304fbdc0c4c05	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DL-Cysteine 10V, Positive-QTOF	splash10-0a6r-9200000000-9d710aa92c54b66150d6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DL-Cysteine 20V, Positive-QTOF	splash10-0a6r-9000000000-e5d74af54cd557ea9df0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DL-Cysteine 40V, Positive-QTOF	splash10-0a4i-9000000000-f349eed712afbbc2670a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DL-Cysteine 10V, Negative-QTOF	splash10-00e9-8900000000-c05a34dee4bebd8457da	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DL-Cysteine 20V, Negative-QTOF	splash10-001i-9000000000-942ac689538269d6ca7b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DL-Cysteine 40V, Negative-QTOF	splash10-001i-9000000000-942ac689538269d6ca7b	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	¹³C NMR Spectrum (1D, 1000 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, 200 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	¹H NMR Spectrum (1D, 300 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, 400 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	¹³C NMR Spectrum (1D, 500 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, 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	¹H NMR Spectrum (1D, 800 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	¹³C NMR Spectrum (1D, 900 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

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

C00007323

Chemspider ID

Not Available

KEGG Compound ID

C00736

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cysteine

METLIN ID

Not Available

PubChem Compound

594

PDB ID

Not Available

ChEBI ID

15356

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 DL-Cysteine (HMDB0251515)

MOL for HMDB0251515 (DL-Cysteine)

3D MOL for HMDB0251515 (DL-Cysteine)

3D SDF for HMDB0251515 (DL-Cysteine)

3D-SDF for HMDB0251515 (DL-Cysteine)

PDB for HMDB0251515 (DL-Cysteine)

3D PDB for HMDB0251515 (DL-Cysteine)

SMILES for HMDB0251515 (DL-Cysteine)

INCHI for HMDB0251515 (DL-Cysteine)

Structure for HMDB0251515 (DL-Cysteine)

3D Structure for HMDB0251515 (DL-Cysteine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra