Hmdb loader
Survey
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-05-22 14:17:41 UTC
Update Date2023-02-21 17:16:15 UTC
HMDB IDHMDB0002205
Secondary Accession Numbers
  • HMDB02205
Metabolite Identification
Common NameL-Homocysteic acid
DescriptionL-homocysteic acid is a homocysteic acid with L-configuration. It has a role as a NMDA receptor agonist. It is an enantiomer of a D-homocysteic acid. L-Homocysteic acid is a sulfur-containing glutamic acid analog and a potent NMDA receptor agonist. It is related to homocysteine, a by-product of methionine metabolism. It belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
Structure
Data?1676999775
Synonyms
ValueSource
(2S)-2-Amino-4-sulfobutyric acidChEBI
(S)-2-Amino-4-sulfobutanoic acidChEBI
(S)-2-Amino-4-sulfobutyric acidChEBI
Homocysteic acidChEBI
L-2-Amino-4-sulfobutyric acidChEBI
(2S)-2-Amino-4-sulfobutanoic acidKegg
(2S)-2-Amino-4-sulfobutyrateGenerator
(2S)-2-Amino-4-sulphobutyrateGenerator
(2S)-2-Amino-4-sulphobutyric acidGenerator
(S)-2-Amino-4-sulfobutanoateGenerator
(S)-2-Amino-4-sulphobutanoateGenerator
(S)-2-Amino-4-sulphobutanoic acidGenerator
(S)-2-Amino-4-sulfobutyrateGenerator
(S)-2-Amino-4-sulphobutyrateGenerator
(S)-2-Amino-4-sulphobutyric acidGenerator
HomocysteateGenerator
L-2-Amino-4-sulfobutyrateGenerator
L-2-Amino-4-sulphobutyrateGenerator
L-2-Amino-4-sulphobutyric acidGenerator
(2S)-2-Amino-4-sulfobutanoateGenerator
(2S)-2-Amino-4-sulphobutanoateGenerator
(2S)-2-Amino-4-sulphobutanoic acidGenerator
L-HomocysteateGenerator
Chemical FormulaC4H9NO5S
Average Molecular Weight183.183
Monoisotopic Molecular Weight183.020143093
IUPAC Name(2S)-2-amino-4-sulfobutanoic acid
Traditional NameL-homocysteic acid
CAS Registry Number14857-77-3
SMILES
N[C@@H](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)/t3-/m0/s1
InChI KeyVBOQYPQEPHKASR-VKHMYHEASA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentL-alpha-amino acids
Alternative Parents
Substituents
  • L-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
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Carbonyl group
  • Amine
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point261 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M+H]+MetCCS_train_pos140.330932474
[M-H]-Not Available125.847http://allccs.zhulab.cn/database/detail?ID=AllCCS00000051
[M+H]+Not Available140.37http://allccs.zhulab.cn/database/detail?ID=AllCCS00000051
Predicted Molecular Properties
PropertyValueSource
Water Solubility64.3 g/LALOGPS
logP-2.4ALOGPS
logP-2.9ChemAxon
logS-0.45ALOGPS
pKa (Strongest Acidic)-1.3ChemAxon
pKa (Strongest Basic)9.51ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area117.69 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity35.3 m³·mol⁻¹ChemAxon
Polarizability15.69 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+140.72631661259
DarkChem[M-H]-134.80231661259
DeepCCS[M+H]+135.46930932474
DeepCCS[M-H]-131.89630932474
DeepCCS[M-2H]-169.40130932474
DeepCCS[M+Na]+144.9430932474
AllCCS[M+H]+139.332859911
AllCCS[M+H-H2O]+135.532859911
AllCCS[M+NH4]+142.832859911
AllCCS[M+Na]+143.932859911
AllCCS[M-H]-130.532859911
AllCCS[M+Na-2H]-132.432859911
AllCCS[M+HCOO]-134.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
L-Homocysteic acidN[C@@H](CCS(O)(=O)=O)C(O)=O2656.4Standard polar33892256
L-Homocysteic acidN[C@@H](CCS(O)(=O)=O)C(O)=O1294.6Standard non polar33892256
L-Homocysteic acidN[C@@H](CCS(O)(=O)=O)C(O)=O2093.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
L-Homocysteic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](N)CCS(=O)(=O)O1751.5Semi standard non polar33892256
L-Homocysteic acid,1TMS,isomer #2C[Si](C)(C)OS(=O)(=O)CC[C@H](N)C(=O)O1840.0Semi standard non polar33892256
L-Homocysteic acid,1TMS,isomer #3C[Si](C)(C)N[C@@H](CCS(=O)(=O)O)C(=O)O1772.9Semi standard non polar33892256
L-Homocysteic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](N)CCS(=O)(=O)O[Si](C)(C)C1823.9Semi standard non polar33892256
L-Homocysteic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](N)CCS(=O)(=O)O[Si](C)(C)C1897.8Standard non polar33892256
L-Homocysteic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](N)CCS(=O)(=O)O[Si](C)(C)C2948.5Standard polar33892256
L-Homocysteic acid,2TMS,isomer #2C[Si](C)(C)N[C@@H](CCS(=O)(=O)O)C(=O)O[Si](C)(C)C1830.3Semi standard non polar33892256
L-Homocysteic acid,2TMS,isomer #2C[Si](C)(C)N[C@@H](CCS(=O)(=O)O)C(=O)O[Si](C)(C)C1919.7Standard non polar33892256
L-Homocysteic acid,2TMS,isomer #2C[Si](C)(C)N[C@@H](CCS(=O)(=O)O)C(=O)O[Si](C)(C)C2850.5Standard polar33892256
L-Homocysteic acid,2TMS,isomer #3C[Si](C)(C)N[C@@H](CCS(=O)(=O)O[Si](C)(C)C)C(=O)O1905.8Semi standard non polar33892256
L-Homocysteic acid,2TMS,isomer #3C[Si](C)(C)N[C@@H](CCS(=O)(=O)O[Si](C)(C)C)C(=O)O1880.9Standard non polar33892256
L-Homocysteic acid,2TMS,isomer #3C[Si](C)(C)N[C@@H](CCS(=O)(=O)O[Si](C)(C)C)C(=O)O2717.6Standard polar33892256
L-Homocysteic acid,2TMS,isomer #4C[Si](C)(C)N([C@@H](CCS(=O)(=O)O)C(=O)O)[Si](C)(C)C1955.3Semi standard non polar33892256
L-Homocysteic acid,2TMS,isomer #4C[Si](C)(C)N([C@@H](CCS(=O)(=O)O)C(=O)O)[Si](C)(C)C1984.7Standard non polar33892256
L-Homocysteic acid,2TMS,isomer #4C[Si](C)(C)N([C@@H](CCS(=O)(=O)O)C(=O)O)[Si](C)(C)C3038.8Standard polar33892256
L-Homocysteic acid,3TMS,isomer #1C[Si](C)(C)N[C@@H](CCS(=O)(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1924.3Semi standard non polar33892256
L-Homocysteic acid,3TMS,isomer #1C[Si](C)(C)N[C@@H](CCS(=O)(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2056.3Standard non polar33892256
L-Homocysteic acid,3TMS,isomer #1C[Si](C)(C)N[C@@H](CCS(=O)(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2367.4Standard polar33892256
L-Homocysteic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)[C@H](CCS(=O)(=O)O)N([Si](C)(C)C)[Si](C)(C)C1995.0Semi standard non polar33892256
L-Homocysteic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)[C@H](CCS(=O)(=O)O)N([Si](C)(C)C)[Si](C)(C)C2144.2Standard non polar33892256
L-Homocysteic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)[C@H](CCS(=O)(=O)O)N([Si](C)(C)C)[Si](C)(C)C2604.7Standard polar33892256
L-Homocysteic acid,3TMS,isomer #3C[Si](C)(C)OS(=O)(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2030.8Semi standard non polar33892256
L-Homocysteic acid,3TMS,isomer #3C[Si](C)(C)OS(=O)(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2126.1Standard non polar33892256
L-Homocysteic acid,3TMS,isomer #3C[Si](C)(C)OS(=O)(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2503.3Standard polar33892256
L-Homocysteic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](CCS(=O)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2067.5Semi standard non polar33892256
L-Homocysteic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](CCS(=O)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2272.2Standard non polar33892256
L-Homocysteic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](CCS(=O)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2292.7Standard polar33892256
L-Homocysteic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCS(=O)(=O)O2016.0Semi standard non polar33892256
L-Homocysteic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OS(=O)(=O)CC[C@H](N)C(=O)O2080.0Semi standard non polar33892256
L-Homocysteic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N[C@@H](CCS(=O)(=O)O)C(=O)O2029.5Semi standard non polar33892256
L-Homocysteic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCS(=O)(=O)O[Si](C)(C)C(C)(C)C2291.6Semi standard non polar33892256
L-Homocysteic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCS(=O)(=O)O[Si](C)(C)C(C)(C)C2464.3Standard non polar33892256
L-Homocysteic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCS(=O)(=O)O[Si](C)(C)C(C)(C)C2940.6Standard polar33892256
L-Homocysteic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CCS(=O)(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2288.3Semi standard non polar33892256
L-Homocysteic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CCS(=O)(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2455.1Standard non polar33892256
L-Homocysteic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CCS(=O)(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2846.6Standard polar33892256
L-Homocysteic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N[C@@H](CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2386.7Semi standard non polar33892256
L-Homocysteic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N[C@@H](CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2442.7Standard non polar33892256
L-Homocysteic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N[C@@H](CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2734.6Standard polar33892256
L-Homocysteic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N([C@@H](CCS(=O)(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C2417.0Semi standard non polar33892256
L-Homocysteic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N([C@@H](CCS(=O)(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C2492.2Standard non polar33892256
L-Homocysteic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N([C@@H](CCS(=O)(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C2947.0Standard polar33892256
L-Homocysteic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2566.9Semi standard non polar33892256
L-Homocysteic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2874.9Standard non polar33892256
L-Homocysteic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2604.0Standard polar33892256
L-Homocysteic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCS(=O)(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2675.6Semi standard non polar33892256
L-Homocysteic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCS(=O)(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2916.8Standard non polar33892256
L-Homocysteic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCS(=O)(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2733.3Standard polar33892256
L-Homocysteic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OS(=O)(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2711.9Semi standard non polar33892256
L-Homocysteic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OS(=O)(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2922.8Standard non polar33892256
L-Homocysteic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OS(=O)(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2665.0Standard polar33892256
L-Homocysteic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H](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)C2918.9Semi standard non polar33892256
L-Homocysteic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H](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)C3326.2Standard non polar33892256
L-Homocysteic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H](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)C2590.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - L-Homocysteic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a5c-9200000000-227327e2ea07b407a3452017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Homocysteic acid GC-MS (1 TMS) - 70eV, Positivesplash10-000i-6900000000-31638e5ec109cfafd44e2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Homocysteic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Homocysteic acid Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-0019-1900000000-9e519a1dc69bad6b052a2012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Homocysteic acid Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-0a4i-9000000000-0969185dbffad2caca302012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Homocysteic acid Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-0a4i-9000000000-6000560b5af6914a56f32012-07-25HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Homocysteic acid 10V, Positive-QTOFsplash10-00li-0900000000-14ffff3301fb95818ba12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Homocysteic acid 20V, Positive-QTOFsplash10-0a4r-4900000000-937b06eba260edf973662017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Homocysteic acid 40V, Positive-QTOFsplash10-0a4i-9300000000-adb2ff0a0fa33a9254c02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Homocysteic acid 10V, Negative-QTOFsplash10-001i-3900000000-850821a58ef9d7da6dd02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Homocysteic acid 20V, Negative-QTOFsplash10-001i-9500000000-56e02bca51cc72bc4c652017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Homocysteic acid 40V, Negative-QTOFsplash10-001i-9000000000-c4b654f035544d07c77e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Homocysteic acid 10V, Positive-QTOFsplash10-052r-2900000000-582366e5c041b3a0c9e92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Homocysteic acid 20V, Positive-QTOFsplash10-0a4i-9200000000-ab6b416d6b40d5adca0d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Homocysteic acid 40V, Positive-QTOFsplash10-0a4i-9000000000-a84ce26c9131a9e0222a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Homocysteic acid 10V, Negative-QTOFsplash10-03e9-0900000000-88837f57ed9e6288ce192021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Homocysteic acid 20V, Negative-QTOFsplash10-001i-9300000000-9ef50dfa13539152f1672021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Homocysteic acid 40V, Negative-QTOFsplash10-001i-9000000000-a6fb8cd4d3dc149be3092021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)2012-12-05Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 500 MHz, H2O, experimental)2012-12-05Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022905
KNApSAcK IDNot Available
Chemspider ID154529
KEGG Compound IDC16511
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkHomocysteic_acid
METLIN ID6545
PubChem Compound177491
PDB IDNot Available
ChEBI ID132223
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceJolles-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)Download (PDF)
General References
  1. Boldyrev AA: Homocysteinic acid causes oxidative stress in lymphocytes by potentiating toxic effect of NMDA. Bull Exp Biol Med. 2005 Jul;140(1):33-7. [PubMed:16254614 ]
  2. Piraud M, Vianey-Saban C, Bourdin C, Acquaviva-Bourdain C, Boyer S, Elfakir C, Bouchu D: A new reversed-phase liquid chromatographic/tandem mass spectrometric method for analysis of underivatised amino acids: evaluation for the diagnosis and the management of inherited disorders of amino acid metabolism. Rapid Commun Mass Spectrom. 2005;19(22):3287-97. [PubMed:16235234 ]