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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:52:59 UTC

Update Date

2021-09-26 23:03:33 UTC

HMDB ID

HMDB0251520

Secondary Accession Numbers

None

Metabolite Identification

Common Name

DL-Homocysteic acid

Description

homocysteic acid, also known as homocysteate, 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). A non-proteinogenic alpha-amino acid that is homocysteine in which the thiol group has benn oxidised to the corresponding sulfonic acid. homocysteic acid is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Dl-homocysteic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically DL-Homocysteic acid 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-4-sulfobutyric acid	ChEBI
2-Amino-4-sulfobutyrate	Generator
2-Amino-4-sulphobutyrate	Generator
2-Amino-4-sulphobutyric acid	Generator
Homocysteate	Generator
DL-Homocysteate	Generator
Homocysteic acid	MeSH
Homocysteic acid, (DL)-isomer	MeSH
Homocysteic acid, monosodium salt	MeSH
Homocysteic acid, sodium salt, (+-)-isomer	MeSH
Homocysteic acid, monosodium salt, (+-)-isomer	MeSH
2-Amino-4-sulfobutanoic acid	MeSH
Homocysteic acid, (D)-isomer	MeSH
(DL)-Homocysteic acid	MeSH
Homocysteic acid, (L)-isomer	MeSH

Chemical Formula

C₄H₉NO₅S

Average Molecular Weight

183.18

Monoisotopic Molecular Weight

183.020143568

IUPAC Name

2-amino-4-sulfobutanoic acid

Traditional Name

2-amino-4-sulfobutanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C4H9NO5S/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H,8,9,10)

InChI Key

VBOQYPQEPHKASR-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 acid
Fatty acyl
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Alkanesulfonic acid
Amino acid
Monocarboxylic acid or derivatives
Carboxylic acid
Organic oxygen compound
Carbonyl group
Amine
Organic nitrogen compound
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	-2.4	ALOGPS
logP	-2.9	ChemAxon
logS	-0.45	ALOGPS
pKa (Strongest Acidic)	-1.3	ChemAxon
pKa (Strongest Basic)	9.51	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	117.69 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	35.3 m³·mol⁻¹	ChemAxon
Polarizability	15.69 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]+	132.906	30932474
DeepCCS	[M-H]-	129.074	30932474
DeepCCS	[M-2H]-	166.771	30932474
DeepCCS	[M+Na]+	142.083	30932474
AllCCS	[M+H]+	139.3	32859911
AllCCS	[M+H-H2O]+	135.5	32859911
AllCCS	[M+NH4]+	142.8	32859911
AllCCS	[M+Na]+	143.9	32859911
AllCCS	[M-H]-	130.5	32859911
AllCCS	[M+Na-2H]-	132.4	32859911
AllCCS	[M+HCOO]-	134.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
DL-Homocysteic acid	NC(CCS(O)(=O)=O)C(O)=O	2658.5	Standard polar	33892256
DL-Homocysteic acid	NC(CCS(O)(=O)=O)C(O)=O	1240.1	Standard non polar	33892256
DL-Homocysteic acid	NC(CCS(O)(=O)=O)C(O)=O	2125.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
DL-Homocysteic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCS(=O)(=O)O[Si](C)(C)C	1830.5	Semi standard non polar	33892256
DL-Homocysteic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCS(=O)(=O)O[Si](C)(C)C	1853.1	Standard non polar	33892256
DL-Homocysteic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCS(=O)(=O)O[Si](C)(C)C	2912.1	Standard polar	33892256
DL-Homocysteic acid,2TMS,isomer #2	C[Si](C)(C)NC(CCS(=O)(=O)O)C(=O)O[Si](C)(C)C	1850.1	Semi standard non polar	33892256
DL-Homocysteic acid,2TMS,isomer #2	C[Si](C)(C)NC(CCS(=O)(=O)O)C(=O)O[Si](C)(C)C	1886.2	Standard non polar	33892256
DL-Homocysteic acid,2TMS,isomer #2	C[Si](C)(C)NC(CCS(=O)(=O)O)C(=O)O[Si](C)(C)C	2803.1	Standard polar	33892256
DL-Homocysteic acid,2TMS,isomer #3	C[Si](C)(C)NC(CCS(=O)(=O)O[Si](C)(C)C)C(=O)O	1905.8	Semi standard non polar	33892256
DL-Homocysteic acid,2TMS,isomer #3	C[Si](C)(C)NC(CCS(=O)(=O)O[Si](C)(C)C)C(=O)O	1870.6	Standard non polar	33892256
DL-Homocysteic acid,2TMS,isomer #3	C[Si](C)(C)NC(CCS(=O)(=O)O[Si](C)(C)C)C(=O)O	2697.8	Standard polar	33892256
DL-Homocysteic acid,2TMS,isomer #4	C[Si](C)(C)N(C(CCS(=O)(=O)O)C(=O)O)[Si](C)(C)C	1988.5	Semi standard non polar	33892256
DL-Homocysteic acid,2TMS,isomer #4	C[Si](C)(C)N(C(CCS(=O)(=O)O)C(=O)O)[Si](C)(C)C	1962.9	Standard non polar	33892256
DL-Homocysteic acid,2TMS,isomer #4	C[Si](C)(C)N(C(CCS(=O)(=O)O)C(=O)O)[Si](C)(C)C	3008.8	Standard polar	33892256
DL-Homocysteic acid,3TMS,isomer #1	C[Si](C)(C)NC(CCS(=O)(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1913.4	Semi standard non polar	33892256
DL-Homocysteic acid,3TMS,isomer #1	C[Si](C)(C)NC(CCS(=O)(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2027.4	Standard non polar	33892256
DL-Homocysteic acid,3TMS,isomer #1	C[Si](C)(C)NC(CCS(=O)(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2349.2	Standard polar	33892256
DL-Homocysteic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCS(=O)(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2024.8	Semi standard non polar	33892256
DL-Homocysteic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCS(=O)(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2117.9	Standard non polar	33892256
DL-Homocysteic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCS(=O)(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2581.4	Standard polar	33892256
DL-Homocysteic acid,3TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2048.1	Semi standard non polar	33892256
DL-Homocysteic acid,3TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2110.9	Standard non polar	33892256
DL-Homocysteic acid,3TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2503.1	Standard polar	33892256
DL-Homocysteic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCS(=O)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2070.4	Semi standard non polar	33892256
DL-Homocysteic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCS(=O)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2246.0	Standard non polar	33892256
DL-Homocysteic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCS(=O)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2294.1	Standard polar	33892256
DL-Homocysteic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCS(=O)(=O)O[Si](C)(C)C(C)(C)C	2307.9	Semi standard non polar	33892256
DL-Homocysteic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCS(=O)(=O)O[Si](C)(C)C(C)(C)C	2413.5	Standard non polar	33892256
DL-Homocysteic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCS(=O)(=O)O[Si](C)(C)C(C)(C)C	2910.3	Standard polar	33892256
DL-Homocysteic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCS(=O)(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2318.0	Semi standard non polar	33892256
DL-Homocysteic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCS(=O)(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2423.5	Standard non polar	33892256
DL-Homocysteic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCS(=O)(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2824.0	Standard polar	33892256
DL-Homocysteic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2376.6	Semi standard non polar	33892256
DL-Homocysteic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2415.9	Standard non polar	33892256
DL-Homocysteic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2731.0	Standard polar	33892256
DL-Homocysteic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(CCS(=O)(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2423.5	Semi standard non polar	33892256
DL-Homocysteic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(CCS(=O)(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2474.3	Standard non polar	33892256
DL-Homocysteic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(CCS(=O)(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2950.1	Standard polar	33892256
DL-Homocysteic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2557.9	Semi standard non polar	33892256
DL-Homocysteic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2844.3	Standard non polar	33892256
DL-Homocysteic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2597.6	Standard polar	33892256
DL-Homocysteic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCS(=O)(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2678.2	Semi standard non polar	33892256
DL-Homocysteic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCS(=O)(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2894.8	Standard non polar	33892256
DL-Homocysteic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCS(=O)(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2729.2	Standard polar	33892256
DL-Homocysteic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2696.6	Semi standard non polar	33892256
DL-Homocysteic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2903.8	Standard non polar	33892256
DL-Homocysteic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2673.2	Standard polar	33892256
DL-Homocysteic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2900.7	Semi standard non polar	33892256
DL-Homocysteic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3300.0	Standard non polar	33892256
DL-Homocysteic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2593.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - DL-Homocysteic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a5c-9200000000-227327e2ea07b407a345	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DL-Homocysteic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DL-Homocysteic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DL-Homocysteic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DL-Homocysteic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DL-Homocysteic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DL-Homocysteic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DL-Homocysteic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	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 - DL-Homocysteic acid 10V, Positive-QTOF	splash10-052r-2900000000-582366e5c041b3a0c9e9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DL-Homocysteic acid 20V, Positive-QTOF	splash10-0a4i-9200000000-ab6b416d6b40d5adca0d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DL-Homocysteic acid 40V, Positive-QTOF	splash10-0a4i-9000000000-a84ce26c9131a9e0222a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DL-Homocysteic acid 10V, Negative-QTOF	splash10-03e9-0900000000-88837f57ed9e6288ce19	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DL-Homocysteic acid 20V, Negative-QTOF	splash10-001i-9300000000-9ef50dfa13539152f167	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DL-Homocysteic acid 40V, Negative-QTOF	splash10-001i-9000000000-a6fb8cd4d3dc149be309	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	¹H NMR Spectrum (1D, 200 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	¹³C NMR Spectrum (1D, 300 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, 400 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, 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	¹H NMR Spectrum (1D, 600 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, 700 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	¹³C NMR Spectrum (1D, 800 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	¹H NMR Spectrum (1D, 900 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

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

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Homocysteic acid

METLIN ID

Not Available

PubChem Compound

92117

PDB ID

Not Available

ChEBI ID

90324

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-Homocysteic acid (HMDB0251520)

MOL for HMDB0251520 (DL-Homocysteic acid)

3D MOL for HMDB0251520 (DL-Homocysteic acid)

3D SDF for HMDB0251520 (DL-Homocysteic acid)

3D-SDF for HMDB0251520 (DL-Homocysteic acid)

PDB for HMDB0251520 (DL-Homocysteic acid)

3D PDB for HMDB0251520 (DL-Homocysteic acid)

SMILES for HMDB0251520 (DL-Homocysteic acid)

INCHI for HMDB0251520 (DL-Homocysteic acid)

Structure for HMDB0251520 (DL-Homocysteic acid)

3D Structure for HMDB0251520 (DL-Homocysteic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra