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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:18:01 UTC
Update Date2022-03-07 02:55:10 UTC
HMDB IDHMDB0037057
Secondary Accession Numbers
  • HMDB37057
Metabolite Identification
Common NameEthiin
DescriptionEthiin 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). Ethiin has been detected, but not quantified in, several different foods, such as black elderberries (Sambucus nigra), atlantic herrings (Clupea harengus harengus), hyacinth beans (Lablab purpureus), rocket salad (ssp.), and romaine lettuces (Lactuca sativa L. var. longifolia). This could make ethiin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Ethiin.
Structure
Data?1563862970
Synonyms
ValueSource
S-Ethylcysteine sulfoxideMeSH
3-(Ethylsulfinyl)-L-alanineHMDB
3-(Ethylsulfinyl)alanine, 9ciHMDB
2-Amino-3-(ethanesulfinyl)propanoateGenerator
2-Amino-3-(ethanesulphinyl)propanoateGenerator
2-Amino-3-(ethanesulphinyl)propanoic acidGenerator
EthiinMeSH
Chemical FormulaC5H11NO3S
Average Molecular Weight165.211
Monoisotopic Molecular Weight165.045963913
IUPAC Name2-amino-3-(ethanesulfinyl)propanoic acid
Traditional Name2-amino-3-(ethanesulfinyl)propanoic acid
CAS Registry Number17795-08-3
SMILES
CCS(=O)CC(N)C(O)=O
InChI Identifier
InChI=1S/C5H11NO3S/c1-2-10(9)3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
InChI KeyCSZTZFUEOCFFJH-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).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Sulfoxide
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Sulfinyl compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point157 - 159 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000000 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility43.1 g/LALOGPS
logP-2.2ALOGPS
logP-4.1ChemAxon
logS-0.58ALOGPS
pKa (Strongest Acidic)1.78ChemAxon
pKa (Strongest Basic)8.45ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.39 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity39.31 m³·mol⁻¹ChemAxon
Polarizability16.11 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]+136.77931661259
DarkChem[M-H]-131.47431661259
DeepCCS[M+H]+129.55230932474
DeepCCS[M-H]-126.07230932474
DeepCCS[M-2H]-163.10430932474
DeepCCS[M+Na]+138.17430932474
AllCCS[M+H]+136.632859911
AllCCS[M+H-H2O]+132.832859911
AllCCS[M+NH4]+140.232859911
AllCCS[M+Na]+141.232859911
AllCCS[M-H]-133.332859911
AllCCS[M+Na-2H]-135.632859911
AllCCS[M+HCOO]-138.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
EthiinCCS(=O)CC(N)C(O)=O2573.4Standard polar33892256
EthiinCCS(=O)CC(N)C(O)=O1391.5Standard non polar33892256
EthiinCCS(=O)CC(N)C(O)=O1618.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Ethiin,1TMS,isomer #1CCS(=O)CC(N)C(=O)O[Si](C)(C)C1475.5Semi standard non polar33892256
Ethiin,1TMS,isomer #2CCS(=O)CC(N[Si](C)(C)C)C(=O)O1565.7Semi standard non polar33892256
Ethiin,2TMS,isomer #1CCS(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1597.2Semi standard non polar33892256
Ethiin,2TMS,isomer #1CCS(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1924.8Standard non polar33892256
Ethiin,2TMS,isomer #2CCS(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1728.7Semi standard non polar33892256
Ethiin,2TMS,isomer #2CCS(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1944.7Standard non polar33892256
Ethiin,3TMS,isomer #1CCS(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1748.8Semi standard non polar33892256
Ethiin,3TMS,isomer #1CCS(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2082.7Standard non polar33892256
Ethiin,1TBDMS,isomer #1CCS(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C1719.4Semi standard non polar33892256
Ethiin,1TBDMS,isomer #2CCS(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O1817.0Semi standard non polar33892256
Ethiin,2TBDMS,isomer #1CCS(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2034.8Semi standard non polar33892256
Ethiin,2TBDMS,isomer #1CCS(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2519.0Standard non polar33892256
Ethiin,2TBDMS,isomer #2CCS(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2174.3Semi standard non polar33892256
Ethiin,2TBDMS,isomer #2CCS(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2469.1Standard non polar33892256
Ethiin,3TBDMS,isomer #1CCS(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2425.9Semi standard non polar33892256
Ethiin,3TBDMS,isomer #1CCS(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2879.7Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ethiin GC-MS (Non-derivatized) - 70eV, Positivesplash10-00fu-9100000000-152d83d2e91206e587dc2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethiin GC-MS (1 TMS) - 70eV, Positivesplash10-00fu-9300000000-bc2c86b5ebf7ba44fa532017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethiin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethiin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethiin 10V, Positive-QTOFsplash10-00r2-3900000000-6a2d854743b001e788772015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethiin 20V, Positive-QTOFsplash10-00dl-9800000000-d83f0f18c56746e1b1002015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethiin 40V, Positive-QTOFsplash10-002f-9000000000-3814e0997629f16a34b92015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethiin 10V, Negative-QTOFsplash10-01p9-2900000000-7bf4331a5f5efb147f372015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethiin 20V, Negative-QTOFsplash10-002s-9500000000-1ccb1ea624af441c65802015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethiin 40V, Negative-QTOFsplash10-00vs-9100000000-d5ddd723ffd79228ca982015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethiin 10V, Negative-QTOFsplash10-004j-9000000000-73f116ea7849205a276f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethiin 20V, Negative-QTOFsplash10-00b9-9000000000-17d31be054f46aa9514d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethiin 40V, Negative-QTOFsplash10-054k-9000000000-0a739ac75558d177a5a52021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethiin 10V, Positive-QTOFsplash10-014r-3900000000-3743d933e6d0cd1132b72021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethiin 20V, Positive-QTOFsplash10-0006-9100000000-5abcbaecd568cd1e24cb2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethiin 40V, Positive-QTOFsplash10-0006-9000000000-a647400dc7fc398a0c612021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB016040
KNApSAcK IDNot Available
Chemspider ID427347
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25202259
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1859011
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .