Hmdb loader
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2010-07-23 12:20:09 UTC
Update Date2022-03-07 02:51:34 UTC
HMDB IDHMDB0013639
Secondary Accession Numbers
  • HMDB13639
Metabolite Identification
Common Name8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid
Description8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review a small amount of articles have been published on 8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid.
Structure
Data?1582753138
Synonyms
ValueSource
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoateGenerator
8-[(Aminomethyl)sulphanyl]-6-sulphanyloctanoateGenerator
8-[(Aminomethyl)sulphanyl]-6-sulphanyloctanoic acidGenerator
Chemical FormulaC9H19NO2S2
Average Molecular Weight237.383
Monoisotopic Molecular Weight237.085720237
IUPAC Name8-[(aminomethyl)sulfanyl]-6-sulfanyloctanoic acid
Traditional Name8-[(aminomethyl)sulfanyl]-6-sulfanyloctanoic acid
CAS Registry NumberNot Available
SMILES
NCSCCC(S)CCCCC(O)=O
InChI Identifier
InChI=1S/C9H19NO2S2/c10-7-14-6-5-8(13)3-1-2-4-9(11)12/h8,13H,1-7,10H2,(H,11,12)
InChI KeyYNZQCBXDUUGFIX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMedium-chain fatty acids
Alternative Parents
Substituents
  • Medium-chain fatty acid
  • Thia fatty acid
  • Alkylthiol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Thioether
  • Hemithioaminal
  • Sulfenyl compound
  • Dialkylthioether
  • Organic nitrogen compound
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Primary aliphatic amine
  • Organic oxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP-0.43ALOGPS
logP-0.83ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)4.35ChemAxon
pKa (Strongest Basic)8.32ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity63.68 m³·mol⁻¹ChemAxon
Polarizability26.96 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]+154.24431661259
DarkChem[M-H]-150.64231661259
DeepCCS[M+H]+147.5930932474
DeepCCS[M-H]-143.56430932474
DeepCCS[M-2H]-180.77930932474
DeepCCS[M+Na]+156.44230932474
AllCCS[M+H]+151.232859911
AllCCS[M+H-H2O]+148.032859911
AllCCS[M+NH4]+154.232859911
AllCCS[M+Na]+155.032859911
AllCCS[M-H]-158.032859911
AllCCS[M+Na-2H]-159.532859911
AllCCS[M+HCOO]-161.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acidNCSCCC(S)CCCCC(O)=O3374.3Standard polar33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acidNCSCCC(S)CCCCC(O)=O1927.9Standard non polar33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acidNCSCCC(S)CCCCC(O)=O2154.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)CCCCC(S)CCSCN2180.1Semi standard non polar33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,1TMS,isomer #2C[Si](C)(C)SC(CCCCC(=O)O)CCSCN2234.8Semi standard non polar33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,1TMS,isomer #3C[Si](C)(C)NCSCCC(S)CCCCC(=O)O2276.1Semi standard non polar33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)CCCCC(CCSCN)S[Si](C)(C)C2275.5Semi standard non polar33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)CCCCC(CCSCN)S[Si](C)(C)C2303.8Standard non polar33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)CCCCC(CCSCN)S[Si](C)(C)C3150.4Standard polar33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,2TMS,isomer #2C[Si](C)(C)NCSCCC(S)CCCCC(=O)O[Si](C)(C)C2316.2Semi standard non polar33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,2TMS,isomer #2C[Si](C)(C)NCSCCC(S)CCCCC(=O)O[Si](C)(C)C2250.6Standard non polar33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,2TMS,isomer #2C[Si](C)(C)NCSCCC(S)CCCCC(=O)O[Si](C)(C)C2802.6Standard polar33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,2TMS,isomer #3C[Si](C)(C)NCSCCC(CCCCC(=O)O)S[Si](C)(C)C2359.8Semi standard non polar33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,2TMS,isomer #3C[Si](C)(C)NCSCCC(CCCCC(=O)O)S[Si](C)(C)C2353.4Standard non polar33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,2TMS,isomer #3C[Si](C)(C)NCSCCC(CCCCC(=O)O)S[Si](C)(C)C2944.5Standard polar33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,2TMS,isomer #4C[Si](C)(C)N(CSCCC(S)CCCCC(=O)O)[Si](C)(C)C2452.4Semi standard non polar33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,2TMS,isomer #4C[Si](C)(C)N(CSCCC(S)CCCCC(=O)O)[Si](C)(C)C2279.2Standard non polar33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,2TMS,isomer #4C[Si](C)(C)N(CSCCC(S)CCCCC(=O)O)[Si](C)(C)C2926.6Standard polar33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,3TMS,isomer #1C[Si](C)(C)NCSCCC(CCCCC(=O)O[Si](C)(C)C)S[Si](C)(C)C2395.2Semi standard non polar33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,3TMS,isomer #1C[Si](C)(C)NCSCCC(CCCCC(=O)O[Si](C)(C)C)S[Si](C)(C)C2451.0Standard non polar33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,3TMS,isomer #1C[Si](C)(C)NCSCCC(CCCCC(=O)O[Si](C)(C)C)S[Si](C)(C)C2581.5Standard polar33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)CCCCC(S)CCSCN([Si](C)(C)C)[Si](C)(C)C2428.4Semi standard non polar33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)CCCCC(S)CCSCN([Si](C)(C)C)[Si](C)(C)C2414.1Standard non polar33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)CCCCC(S)CCSCN([Si](C)(C)C)[Si](C)(C)C2743.5Standard polar33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,3TMS,isomer #3C[Si](C)(C)SC(CCCCC(=O)O)CCSCN([Si](C)(C)C)[Si](C)(C)C2527.0Semi standard non polar33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,3TMS,isomer #3C[Si](C)(C)SC(CCCCC(=O)O)CCSCN([Si](C)(C)C)[Si](C)(C)C2518.8Standard non polar33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,3TMS,isomer #3C[Si](C)(C)SC(CCCCC(=O)O)CCSCN([Si](C)(C)C)[Si](C)(C)C2733.4Standard polar33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)CCCCC(CCSCN([Si](C)(C)C)[Si](C)(C)C)S[Si](C)(C)C2509.0Semi standard non polar33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)CCCCC(CCSCN([Si](C)(C)C)[Si](C)(C)C)S[Si](C)(C)C2570.6Standard non polar33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)CCCCC(CCSCN([Si](C)(C)C)[Si](C)(C)C)S[Si](C)(C)C2447.3Standard polar33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCCCC(S)CCSCN2433.3Semi standard non polar33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)SC(CCCCC(=O)O)CCSCN2470.0Semi standard non polar33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCSCCC(S)CCCCC(=O)O2526.3Semi standard non polar33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCCCC(CCSCN)S[Si](C)(C)C(C)(C)C2789.5Semi standard non polar33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCCCC(CCSCN)S[Si](C)(C)C(C)(C)C2713.2Standard non polar33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCCCC(CCSCN)S[Si](C)(C)C(C)(C)C3107.2Standard polar33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCSCCC(S)CCCCC(=O)O[Si](C)(C)C(C)(C)C2791.3Semi standard non polar33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCSCCC(S)CCCCC(=O)O[Si](C)(C)C(C)(C)C2635.1Standard non polar33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCSCCC(S)CCCCC(=O)O[Si](C)(C)C(C)(C)C2968.3Standard polar33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCSCCC(CCCCC(=O)O)S[Si](C)(C)C(C)(C)C2880.0Semi standard non polar33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCSCCC(CCCCC(=O)O)S[Si](C)(C)C(C)(C)C2729.8Standard non polar33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCSCCC(CCCCC(=O)O)S[Si](C)(C)C(C)(C)C2979.9Standard polar33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(CSCCC(S)CCCCC(=O)O)[Si](C)(C)C(C)(C)C2888.5Semi standard non polar33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(CSCCC(S)CCCCC(=O)O)[Si](C)(C)C(C)(C)C2650.5Standard non polar33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(CSCCC(S)CCCCC(=O)O)[Si](C)(C)C(C)(C)C3027.7Standard polar33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCSCCC(CCCCC(=O)O[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C3112.3Semi standard non polar33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCSCCC(CCCCC(=O)O[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C2983.3Standard non polar33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCSCCC(CCCCC(=O)O[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C2843.7Standard polar33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CCCCC(S)CCSCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3133.0Semi standard non polar33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CCCCC(S)CCSCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2952.3Standard non polar33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CCCCC(S)CCSCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2971.1Standard polar33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)SC(CCCCC(=O)O)CCSCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3236.2Semi standard non polar33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)SC(CCCCC(=O)O)CCSCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3054.3Standard non polar33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)SC(CCCCC(=O)O)CCSCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2933.9Standard polar33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCCCC(CCSCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C3446.7Semi standard non polar33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCCCC(CCSCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C3245.1Standard non polar33892256
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCCCC(CCSCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C2833.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9400000000-598199d2a65b77ff41d32017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid GC-MS (1 TMS) - 70eV, Positivesplash10-0089-9120000000-cda7310cb27749fdfc772017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid 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 - 8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid 10V, Positive-QTOFsplash10-05g0-0590000000-ceb017fe550926aa15ea2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid 20V, Positive-QTOFsplash10-0bvl-1930000000-e7f9a90a12b17b5bbc092017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid 40V, Positive-QTOFsplash10-08fu-9800000000-20d63dfb14ae841187c02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid 10V, Negative-QTOFsplash10-0f79-3390000000-7dd32776594d4d4496c02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid 20V, Negative-QTOFsplash10-024i-9620000000-c0c06c0bb851f78aa0a22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid 40V, Negative-QTOFsplash10-004i-9000000000-87195000e97a01a1751e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid 10V, Negative-QTOFsplash10-000i-0190000000-3f9acff2b0b31de56b312021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid 20V, Negative-QTOFsplash10-0a4r-4790000000-120b13737c2ead494bca2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid 40V, Negative-QTOFsplash10-03di-9100000000-59078037a35c9c3320062021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid 10V, Positive-QTOFsplash10-000i-0190000000-4ae63cc2eff61163d64e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid 20V, Positive-QTOFsplash10-006x-0920000000-15bf5e49e4aee96ebd912021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid 40V, Positive-QTOFsplash10-03dj-9100000000-3ced32072f849574d0ac2021-09-23Wishart 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
  • Extracellular
  • Membrane
  • Mitochondria
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothIron deficiency details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothUlcerative colitis details
Associated Disorders and Diseases
Disease References
Iron deficiency
  1. Lee T, Clavel T, Smirnov K, Schmidt A, Lagkouvardos I, Walker A, Lucio M, Michalke B, Schmitt-Kopplin P, Fedorak R, Haller D: Oral versus intravenous iron replacement therapy distinctly alters the gut microbiota and metabolome in patients with IBD. Gut. 2017 May;66(5):863-871. doi: 10.1136/gutjnl-2015-309940. Epub 2016 Feb 4. [PubMed:26848182 ]
Ulcerative colitis
  1. Lee T, Clavel T, Smirnov K, Schmidt A, Lagkouvardos I, Walker A, Lucio M, Michalke B, Schmitt-Kopplin P, Fedorak R, Haller D: Oral versus intravenous iron replacement therapy distinctly alters the gut microbiota and metabolome in patients with IBD. Gut. 2017 May;66(5):863-871. doi: 10.1136/gutjnl-2015-309940. Epub 2016 Feb 4. [PubMed:26848182 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029611
KNApSAcK IDNot Available
Chemspider ID35032770
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53481912
PDB IDNot Available
ChEBI ID169109
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.