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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:45 UTC
Update Date2022-03-07 02:52:18 UTC
HMDB IDHMDB0029807
Secondary Accession Numbers
  • HMDB29807
Metabolite Identification
Common Name[Nitrilotris(methylene)]trisphosphonic acid
Description[Nitrilotris(methylene)]trisphosphonic acid, also known as ammonium (nitrilotris(methylene))triphosphonate or aminotris(methylphosphonic acid), belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid. Based on a literature review very few articles have been published on [Nitrilotris(methylene)]trisphosphonic acid.
Structure
Data?1582753468
Synonyms
ValueSource
[Nitrilotris(methylene)]trisphosphonateGenerator
(Nitrilotris(methylene))tri-phosphonic acidHMDB
(Nitrilotris(methylene))triphosphonic acidHMDB
(Nitrilotris(methylene))tris-phosphonic acidHMDB
(Nitrilotris(methylene))trisphosphonic acidHMDB
(Nitrilotris(methylene))trisphosphonic acid, sodium saltHMDB
(Nitrilotris-(methylene))tris-phosphoric acidHMDB
2235-43-0 (Penta-hydrochloride salt)HMDB
7611-50-9 (Tri-hydrochloride salt)HMDB
Amino, tris(methylene phosphonic acid)HMDB
Aminotri(methylene phosphonic acid)HMDB
Aminotri(methylene phosphonic acid), sodium saltHMDB
Aminotri(methylenephosphonic acid)HMDB
Aminotri(methylphosphonic acid)HMDB
Aminotrimethylene phosphonic acidHMDB
Aminotris(methanephosphonic acid)HMDB
Aminotris(methylphosphonic acid)HMDB
Aminotris(methylphosphonic acid), sodium saltsHMDB
Dequest 2000HMDB
Dequest 2001HMDB
Dowell L 37HMDB
Ferrofos 509HMDB
Nitrilotri(methylphosphonic acid)HMDB
Nitrilotrimethanephosphonic acidHMDB
Nitrilotrimethylenephosphonic acidHMDB
Nitrilotrimethylenetris(phosphonic acid)HMDB
Nitrilotrimethylphosphonic acidHMDB
Nitrilotris(methylene phosphonic acid), sodium saltHMDB
Nitrilotris(methylene)trisphosphonic acidHMDB
Nitrilotris(methylenephosphonic acid)HMDB
Nitrilotris(methylphosphonic acid)HMDB
p,P',p''-(nitrilotris(methylene))tris-phosphonic acidHMDB
Phosphonic acid, (nitrilotris(methylene))tri-, sodium saltHMDB
Phosphonic acid, (nitrilotris(methylene))tris-, sodium saltHMDB
Sodium (nitrilotris(methylene))triphosphonateHMDB
Sodium (nitrilotris(methylene))tris(phosphonate)HMDB
Sodium aminotris(methylenephosphonate)HMDB
Sym-trimethylaminetriphosphonic acidHMDB
Tris(phosphonomethyl)amineHMDB
[Nitrilotris(methylene)]tris(phosphonic acid)HMDB
[Nitrilotris(methylene)]tris-phosphonic acidHMDB
ATMP CPDHMDB
NTMP CPDHMDB
NTMTPAHMDB
Nitrilotris(methyleneiphosphonic acid)HMDB
Pentasodium (nitrilotris(methylene))triphosphonateHMDB
Ammonium (nitrilotris(methylene))triphosphonateHMDB
Heaxammonium (nitrilotris(methylene))triphosphonateHMDB
Tetrammonium (nitrilotris(methylene))triphosphonateHMDB
Trisodium (nitrilotris(methylene))triphosphonic acidHMDB
Hexapotassium (nitrilotris(methylene))triphosphonateHMDB
Pentpotassium (nitrilotris(methylene))triphosphonateHMDB
Triammonium (nitrilotris(methylene))triphosphonateHMDB
Zinc (nitrilotris(methylene))triphosphonate (1:2)HMDB
Aminotris(methylenephosphonic acid)HMDB
Potassium (nitrilotris(methylene))triphosphonateHMDB
Zinc (nitrilotris(methylene))triphosphonateHMDB
{[bis(phosphonomethyl)amino]methyl}phosphonateHMDB
Chemical FormulaC3H12NO9P3
Average Molecular Weight299.05
Monoisotopic Molecular Weight298.972490523
IUPAC Name{[bis(phosphonomethyl)amino]methyl}phosphonic acid
Traditional NameATMP
CAS Registry Number6419-19-8
SMILES
OP(O)(=O)CN(CP(O)(O)=O)CP(O)(O)=O
InChI Identifier
InChI=1S/C3H12NO9P3/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13)
InChI KeyYDONNITUKPKTIG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphonic acids and derivatives
Sub ClassOrganic phosphonic acids
Direct ParentOrganic phosphonic acids
Alternative Parents
Substituents
  • Organophosphonic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organophosphorus compound
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point210 - 215 °CNot Available
Boiling Point746.20 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility1000 mg/mL at 25 °CNot Available
LogP-3.53Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility14.8 g/LALOGPS
logP-0.73ALOGPS
logP-3.1ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)1.08ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area175.83 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity51.72 m³·mol⁻¹ChemAxon
Polarizability20.62 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+166.01931661259
DarkChem[M-H]-156.33231661259
DeepCCS[M+H]+132.56830932474
DeepCCS[M-H]-130.16430932474
DeepCCS[M-2H]-164.26730932474
DeepCCS[M+Na]+138.78230932474
AllCCS[M+H]+159.732859911
AllCCS[M+H-H2O]+156.932859911
AllCCS[M+NH4]+162.432859911
AllCCS[M+Na]+163.232859911
AllCCS[M-H]-145.332859911
AllCCS[M+Na-2H]-146.332859911
AllCCS[M+HCOO]-147.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
[Nitrilotris(methylene)]trisphosphonic acidOP(O)(=O)CN(CP(O)(O)=O)CP(O)(O)=O3403.7Standard polar33892256
[Nitrilotris(methylene)]trisphosphonic acidOP(O)(=O)CN(CP(O)(O)=O)CP(O)(O)=O2139.0Standard non polar33892256
[Nitrilotris(methylene)]trisphosphonic acidOP(O)(=O)CN(CP(O)(O)=O)CP(O)(O)=O2898.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
[Nitrilotris(methylene)]trisphosphonic acid,1TMS,isomer #1C[Si](C)(C)OP(=O)(O)CN(CP(=O)(O)O)CP(=O)(O)O2619.2Semi standard non polar33892256
[Nitrilotris(methylene)]trisphosphonic acid,1TMS,isomer #1C[Si](C)(C)OP(=O)(O)CN(CP(=O)(O)O)CP(=O)(O)O2497.0Standard non polar33892256
[Nitrilotris(methylene)]trisphosphonic acid,2TMS,isomer #1C[Si](C)(C)OP(=O)(CN(CP(=O)(O)O)CP(=O)(O)O)O[Si](C)(C)C2582.2Semi standard non polar33892256
[Nitrilotris(methylene)]trisphosphonic acid,2TMS,isomer #1C[Si](C)(C)OP(=O)(CN(CP(=O)(O)O)CP(=O)(O)O)O[Si](C)(C)C2559.5Standard non polar33892256
[Nitrilotris(methylene)]trisphosphonic acid,2TMS,isomer #2C[Si](C)(C)OP(=O)(O)CN(CP(=O)(O)O)CP(=O)(O)O[Si](C)(C)C2651.8Semi standard non polar33892256
[Nitrilotris(methylene)]trisphosphonic acid,2TMS,isomer #2C[Si](C)(C)OP(=O)(O)CN(CP(=O)(O)O)CP(=O)(O)O[Si](C)(C)C2560.9Standard non polar33892256
[Nitrilotris(methylene)]trisphosphonic acid,3TMS,isomer #1C[Si](C)(C)OP(=O)(O)CN(CP(=O)(O)O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2586.5Semi standard non polar33892256
[Nitrilotris(methylene)]trisphosphonic acid,3TMS,isomer #1C[Si](C)(C)OP(=O)(O)CN(CP(=O)(O)O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2593.8Standard non polar33892256
[Nitrilotris(methylene)]trisphosphonic acid,3TMS,isomer #2C[Si](C)(C)OP(=O)(O)CN(CP(=O)(O)O[Si](C)(C)C)CP(=O)(O)O[Si](C)(C)C2672.9Semi standard non polar33892256
[Nitrilotris(methylene)]trisphosphonic acid,3TMS,isomer #2C[Si](C)(C)OP(=O)(O)CN(CP(=O)(O)O[Si](C)(C)C)CP(=O)(O)O[Si](C)(C)C2570.7Standard non polar33892256
[Nitrilotris(methylene)]trisphosphonic acid,4TMS,isomer #1C[Si](C)(C)OP(=O)(CN(CP(=O)(O)O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2577.9Semi standard non polar33892256
[Nitrilotris(methylene)]trisphosphonic acid,4TMS,isomer #1C[Si](C)(C)OP(=O)(CN(CP(=O)(O)O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2626.6Standard non polar33892256
[Nitrilotris(methylene)]trisphosphonic acid,4TMS,isomer #2C[Si](C)(C)OP(=O)(O)CN(CP(=O)(O)O[Si](C)(C)C)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2622.9Semi standard non polar33892256
[Nitrilotris(methylene)]trisphosphonic acid,4TMS,isomer #2C[Si](C)(C)OP(=O)(O)CN(CP(=O)(O)O[Si](C)(C)C)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2599.5Standard non polar33892256
[Nitrilotris(methylene)]trisphosphonic acid,5TMS,isomer #1C[Si](C)(C)OP(=O)(O)CN(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2628.2Semi standard non polar33892256
[Nitrilotris(methylene)]trisphosphonic acid,5TMS,isomer #1C[Si](C)(C)OP(=O)(O)CN(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2621.9Standard non polar33892256
[Nitrilotris(methylene)]trisphosphonic acid,6TMS,isomer #1C[Si](C)(C)OP(=O)(CN(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2621.9Semi standard non polar33892256
[Nitrilotris(methylene)]trisphosphonic acid,6TMS,isomer #1C[Si](C)(C)OP(=O)(CN(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2618.6Standard non polar33892256
[Nitrilotris(methylene)]trisphosphonic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O)CN(CP(=O)(O)O)CP(=O)(O)O2856.5Semi standard non polar33892256
[Nitrilotris(methylene)]trisphosphonic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O)CN(CP(=O)(O)O)CP(=O)(O)O2699.5Standard non polar33892256
[Nitrilotris(methylene)]trisphosphonic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(CN(CP(=O)(O)O)CP(=O)(O)O)O[Si](C)(C)C(C)(C)C3066.2Semi standard non polar33892256
[Nitrilotris(methylene)]trisphosphonic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(CN(CP(=O)(O)O)CP(=O)(O)O)O[Si](C)(C)C(C)(C)C2950.8Standard non polar33892256
[Nitrilotris(methylene)]trisphosphonic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(O)CN(CP(=O)(O)O)CP(=O)(O)O[Si](C)(C)C(C)(C)C3098.2Semi standard non polar33892256
[Nitrilotris(methylene)]trisphosphonic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(O)CN(CP(=O)(O)O)CP(=O)(O)O[Si](C)(C)C(C)(C)C2969.7Standard non polar33892256
[Nitrilotris(methylene)]trisphosphonic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O)CN(CP(=O)(O)O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3280.9Semi standard non polar33892256
[Nitrilotris(methylene)]trisphosphonic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O)CN(CP(=O)(O)O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3114.7Standard non polar33892256
[Nitrilotris(methylene)]trisphosphonic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(O)CN(CP(=O)(O)O[Si](C)(C)C(C)(C)C)CP(=O)(O)O[Si](C)(C)C(C)(C)C3292.9Semi standard non polar33892256
[Nitrilotris(methylene)]trisphosphonic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(O)CN(CP(=O)(O)O[Si](C)(C)C(C)(C)C)CP(=O)(O)O[Si](C)(C)C(C)(C)C3122.4Standard non polar33892256
[Nitrilotris(methylene)]trisphosphonic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(CN(CP(=O)(O)O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3425.3Semi standard non polar33892256
[Nitrilotris(methylene)]trisphosphonic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(CN(CP(=O)(O)O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3188.6Standard non polar33892256
[Nitrilotris(methylene)]trisphosphonic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(O)CN(CP(=O)(O)O[Si](C)(C)C(C)(C)C)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3444.6Semi standard non polar33892256
[Nitrilotris(methylene)]trisphosphonic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(O)CN(CP(=O)(O)O[Si](C)(C)C(C)(C)C)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3180.1Standard non polar33892256
[Nitrilotris(methylene)]trisphosphonic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O)CN(CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3595.5Semi standard non polar33892256
[Nitrilotris(methylene)]trisphosphonic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O)CN(CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3245.6Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - [Nitrilotris(methylene)]trisphosphonic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0gc0-4190000000-d5cc18fcc6e22c53ddd82017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [Nitrilotris(methylene)]trisphosphonic 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 - [Nitrilotris(methylene)]trisphosphonic acid 10V, Positive-QTOFsplash10-0002-0090000000-35fb4f875ee3fc0dc2842016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [Nitrilotris(methylene)]trisphosphonic acid 20V, Positive-QTOFsplash10-000t-3090000000-678e5180575cc88b936e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [Nitrilotris(methylene)]trisphosphonic acid 40V, Positive-QTOFsplash10-001i-9150000000-1b86120f04740c2928de2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [Nitrilotris(methylene)]trisphosphonic acid 10V, Negative-QTOFsplash10-0002-1090000000-08a5bf01b81a3b4cd6af2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [Nitrilotris(methylene)]trisphosphonic acid 20V, Negative-QTOFsplash10-004i-7090000000-e34fee71ae2fc31ef79e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [Nitrilotris(methylene)]trisphosphonic acid 40V, Negative-QTOFsplash10-004i-9000000000-96479eb8998dd3bce1712016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [Nitrilotris(methylene)]trisphosphonic acid 10V, Negative-QTOFsplash10-0002-0090000000-a13ab46e41e5f5ff24f62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [Nitrilotris(methylene)]trisphosphonic acid 20V, Negative-QTOFsplash10-0002-0090000000-d070305a79a19c48bed42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [Nitrilotris(methylene)]trisphosphonic acid 40V, Negative-QTOFsplash10-002k-3910000000-d2489310fcea58ac93fb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [Nitrilotris(methylene)]trisphosphonic acid 10V, Positive-QTOFsplash10-0002-0090000000-78892827137366fd7e392021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [Nitrilotris(methylene)]trisphosphonic acid 20V, Positive-QTOFsplash10-0002-0090000000-4acdfc17d326eab9c3092021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [Nitrilotris(methylene)]trisphosphonic acid 40V, Positive-QTOFsplash10-00dr-0900000000-937e5dd6400b53e5336f2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart 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 IDFDB001017
KNApSAcK IDNot Available
Chemspider ID15833
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16698
PDB IDNot Available
ChEBI ID527966
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1269361
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.. .