Hmdb loader
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2009-03-04 16:28:20 UTC
Update Date2023-02-21 17:17:35 UTC
HMDB IDHMDB0011747
Secondary Accession Numbers
  • HMDB11747
Metabolite Identification
Common NameCiliatine
DescriptionCiliatine belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid. Ciliatine exists in all living organisms, ranging from bacteria to humans. Ciliatine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make ciliatine a potential biomarker for the consumption of these foods. Ciliatine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Ciliatine.
Structure
Data?1676999855
Synonyms
ValueSource
(2-Aminoethane)phosphonic acidChEBI
(2-Aminoethyl)phosphonateChEBI
2-AminoethylphosphonateChEBI
Aminoethylphosphonic acidChEBI
beta-Aminoethylphosphonic acidChEBI
PhosphonoethylamineChEBI
(2-Aminoethane)phosphonateGenerator
(2-Aminoethyl)phosphonic acidGenerator
2-Aminoethylphosphonic acidGenerator
AminoethylphosphonateGenerator
b-AminoethylphosphonateGenerator
b-Aminoethylphosphonic acidGenerator
beta-AminoethylphosphonateGenerator
Β-aminoethylphosphonateGenerator
Β-aminoethylphosphonic acidGenerator
2 Aminoethylphosphonic acidMeSH, HMDB
Acid, 2-aminoethylphosphonicMeSH, HMDB
Acid, aminoethylphosphonicMeSH, HMDB
CiliatineChEBI
Chemical FormulaC2H8NO3P
Average Molecular Weight125.0636
Monoisotopic Molecular Weight125.024179639
IUPAC Name(2-aminoethyl)phosphonic acid
Traditional Nameciliatine
CAS Registry Number2041-14-7
SMILES
NCCP(O)(O)=O
InChI Identifier
InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)
InChI KeyQQVDJLLNRSOCEL-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
  • Primary amine
  • Organophosphorus compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Amine
  • 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 PointNot AvailableNot 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_neg118.24930932474
[M+H]+MetCCS_train_pos128.72630932474
[M-H]-Not Available119.8http://allccs.zhulab.cn/database/detail?ID=AllCCS00000071
[M+H]+Not Available129.9http://allccs.zhulab.cn/database/detail?ID=AllCCS00000071
Predicted Molecular Properties
PropertyValueSource
Water Solubility35.3 g/LALOGPS
logP-1.6ALOGPS
logP-3.2ChemAxon
logS-0.55ALOGPS
pKa (Strongest Acidic)1.53ChemAxon
pKa (Strongest Basic)10.43ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area83.55 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity25.25 m³·mol⁻¹ChemAxon
Polarizability10.24 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]+122.32631661259
DarkChem[M-H]-118.03231661259
DeepCCS[M+H]+124.12430932474
DeepCCS[M-H]-121.32630932474
DeepCCS[M-2H]-157.61230932474
DeepCCS[M+Na]+132.17830932474
AllCCS[M+H]+128.732859911
AllCCS[M+H-H2O]+124.632859911
AllCCS[M+NH4]+132.632859911
AllCCS[M+Na]+133.732859911
AllCCS[M-H]-124.032859911
AllCCS[M+Na-2H]-127.932859911
AllCCS[M+HCOO]-132.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
CiliatineNCCP(O)(O)=O2092.5Standard polar33892256
CiliatineNCCP(O)(O)=O1207.4Standard non polar33892256
CiliatineNCCP(O)(O)=O1342.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Ciliatine,1TMS,isomer #1C[Si](C)(C)OP(=O)(O)CCN1380.7Semi standard non polar33892256
Ciliatine,1TMS,isomer #1C[Si](C)(C)OP(=O)(O)CCN1294.8Standard non polar33892256
Ciliatine,1TMS,isomer #1C[Si](C)(C)OP(=O)(O)CCN2221.5Standard polar33892256
Ciliatine,1TMS,isomer #2C[Si](C)(C)NCCP(=O)(O)O1506.5Semi standard non polar33892256
Ciliatine,1TMS,isomer #2C[Si](C)(C)NCCP(=O)(O)O1356.8Standard non polar33892256
Ciliatine,1TMS,isomer #2C[Si](C)(C)NCCP(=O)(O)O2380.4Standard polar33892256
Ciliatine,2TMS,isomer #1C[Si](C)(C)OP(=O)(CCN)O[Si](C)(C)C1412.4Semi standard non polar33892256
Ciliatine,2TMS,isomer #1C[Si](C)(C)OP(=O)(CCN)O[Si](C)(C)C1436.7Standard non polar33892256
Ciliatine,2TMS,isomer #1C[Si](C)(C)OP(=O)(CCN)O[Si](C)(C)C2000.6Standard polar33892256
Ciliatine,2TMS,isomer #2C[Si](C)(C)NCCP(=O)(O)O[Si](C)(C)C1516.6Semi standard non polar33892256
Ciliatine,2TMS,isomer #2C[Si](C)(C)NCCP(=O)(O)O[Si](C)(C)C1473.6Standard non polar33892256
Ciliatine,2TMS,isomer #2C[Si](C)(C)NCCP(=O)(O)O[Si](C)(C)C1835.8Standard polar33892256
Ciliatine,2TMS,isomer #3C[Si](C)(C)N(CCP(=O)(O)O)[Si](C)(C)C1604.7Semi standard non polar33892256
Ciliatine,2TMS,isomer #3C[Si](C)(C)N(CCP(=O)(O)O)[Si](C)(C)C1664.5Standard non polar33892256
Ciliatine,2TMS,isomer #3C[Si](C)(C)N(CCP(=O)(O)O)[Si](C)(C)C2199.5Standard polar33892256
Ciliatine,3TMS,isomer #1C[Si](C)(C)NCCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1528.8Semi standard non polar33892256
Ciliatine,3TMS,isomer #1C[Si](C)(C)NCCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1579.0Standard non polar33892256
Ciliatine,3TMS,isomer #1C[Si](C)(C)NCCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1583.5Standard polar33892256
Ciliatine,3TMS,isomer #2C[Si](C)(C)OP(=O)(O)CCN([Si](C)(C)C)[Si](C)(C)C1663.9Semi standard non polar33892256
Ciliatine,3TMS,isomer #2C[Si](C)(C)OP(=O)(O)CCN([Si](C)(C)C)[Si](C)(C)C1708.6Standard non polar33892256
Ciliatine,3TMS,isomer #2C[Si](C)(C)OP(=O)(O)CCN([Si](C)(C)C)[Si](C)(C)C1757.9Standard polar33892256
Ciliatine,4TMS,isomer #1C[Si](C)(C)OP(=O)(CCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1641.1Semi standard non polar33892256
Ciliatine,4TMS,isomer #1C[Si](C)(C)OP(=O)(CCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1744.9Standard non polar33892256
Ciliatine,4TMS,isomer #1C[Si](C)(C)OP(=O)(CCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1592.1Standard polar33892256
Ciliatine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O)CCN1636.5Semi standard non polar33892256
Ciliatine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O)CCN1509.2Standard non polar33892256
Ciliatine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O)CCN2442.1Standard polar33892256
Ciliatine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCP(=O)(O)O1738.8Semi standard non polar33892256
Ciliatine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCP(=O)(O)O1586.6Standard non polar33892256
Ciliatine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCP(=O)(O)O2521.5Standard polar33892256
Ciliatine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(CCN)O[Si](C)(C)C(C)(C)C1875.4Semi standard non polar33892256
Ciliatine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(CCN)O[Si](C)(C)C(C)(C)C1827.7Standard non polar33892256
Ciliatine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(CCN)O[Si](C)(C)C(C)(C)C2322.0Standard polar33892256
Ciliatine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCP(=O)(O)O[Si](C)(C)C(C)(C)C1963.4Semi standard non polar33892256
Ciliatine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCP(=O)(O)O[Si](C)(C)C(C)(C)C1891.2Standard non polar33892256
Ciliatine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCP(=O)(O)O[Si](C)(C)C(C)(C)C2100.0Standard polar33892256
Ciliatine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCP(=O)(O)O)[Si](C)(C)C(C)(C)C2032.3Semi standard non polar33892256
Ciliatine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCP(=O)(O)O)[Si](C)(C)C(C)(C)C2100.8Standard non polar33892256
Ciliatine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCP(=O)(O)O)[Si](C)(C)C(C)(C)C2311.3Standard polar33892256
Ciliatine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2137.8Semi standard non polar33892256
Ciliatine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2164.8Standard non polar33892256
Ciliatine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1967.6Standard polar33892256
Ciliatine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2266.6Semi standard non polar33892256
Ciliatine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2324.8Standard non polar33892256
Ciliatine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2081.9Standard polar33892256
Ciliatine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2457.2Semi standard non polar33892256
Ciliatine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2491.3Standard non polar33892256
Ciliatine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2031.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Ciliatine GC-EI-TOF (Non-derivatized)splash10-006t-1924000000-019eec9c61c5bc5c61b92017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ciliatine GC-EI-TOF (Non-derivatized)splash10-00dj-0922000000-cce918d3513acc54cfd92017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ciliatine GC-EI-TOF (Non-derivatized)splash10-0002-0925000000-33d0962b998ca015cc0f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ciliatine GC-EI-TOF (Non-derivatized)splash10-00di-9713000000-3e5f50b6ad9d0fc672b02017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ciliatine GC-EI-TOF (Non-derivatized)splash10-0072-1923000000-67c4f0ed62b8761bc8672017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ciliatine GC-EI-TOF (Non-derivatized)splash10-006t-1924000000-019eec9c61c5bc5c61b92018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ciliatine GC-EI-TOF (Non-derivatized)splash10-00dj-0922000000-cce918d3513acc54cfd92018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ciliatine GC-EI-TOF (Non-derivatized)splash10-0002-0925000000-33d0962b998ca015cc0f2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ciliatine GC-EI-TOF (Non-derivatized)splash10-00di-9713000000-3e5f50b6ad9d0fc672b02018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ciliatine GC-EI-TOF (Non-derivatized)splash10-0072-1923000000-67c4f0ed62b8761bc8672018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ciliatine GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9100000000-621d24f7e705ad326a312017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ciliatine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ciliatine 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 - Ciliatine LC-ESI-QQ , negative-QTOFsplash10-00di-0900000000-418cac1976f90b459fa32017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ciliatine LC-ESI-QQ , negative-QTOFsplash10-00b9-9700000000-2b4b634c649db81491682017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ciliatine LC-ESI-QQ , negative-QTOFsplash10-004i-9000000000-9b1acfd3ef6529663c212017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ciliatine LC-ESI-QQ , negative-QTOFsplash10-004i-9000000000-3aeb1ed81c1ead34c5c02017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ciliatine LC-ESI-QQ , negative-QTOFsplash10-004i-9000000000-491faad42a589708f2d72017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ciliatine LC-ESI-QTOF , negative-QTOFsplash10-00fr-6900000000-8b83cfaae8c27c409d022017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ciliatine , negative-QTOFsplash10-00fr-5900000000-71241086c94c831eda972017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ciliatine LC-ESI-QQ , positive-QTOFsplash10-004i-0900000000-7ed849ba1ca3088555602017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ciliatine LC-ESI-QQ , positive-QTOFsplash10-0a4i-2900000000-2358a14673517ff9fa212017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ciliatine LC-ESI-QQ , positive-QTOFsplash10-0532-9200000000-f968f3259dabab10712e2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ciliatine LC-ESI-QQ , positive-QTOFsplash10-0032-9000000000-153acff46a55aa042cec2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ciliatine LC-ESI-QQ , positive-QTOFsplash10-01qa-9000000000-8bb308bfbd03622244dd2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ciliatine LC-ESI-QTOF , positive-QTOFsplash10-004i-0900000000-dea2b4c4beef393023b82017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ciliatine , positive-QTOFsplash10-004i-0900000000-cce9462095702cb8261f2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ciliatine 40V, Negative-QTOFsplash10-004i-9000000000-94ecbb60c4901f7bfa942021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ciliatine 20V, Negative-QTOFsplash10-004i-9000000000-f02f836b39df9e7b553e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ciliatine 20V, Positive-QTOFsplash10-003r-9100000000-8a163c5474827425d2cd2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ciliatine 40V, Positive-QTOFsplash10-01q9-9000000000-291404547a199e4d683b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ciliatine 35V, Negative-QTOFsplash10-00fr-5900000000-1d0119c8e65eab87c6d92021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ciliatine 10V, Positive-QTOFsplash10-056r-1900000000-a762b2d646ad34fa7ff32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ciliatine 20V, Positive-QTOFsplash10-0a7i-7900000000-74a390b542f970a987e02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ciliatine 40V, Positive-QTOFsplash10-05r3-9300000000-6e6091891ba2bb750a872017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ciliatine 10V, Negative-QTOFsplash10-00di-2900000000-02ba7fc73fd99269286c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ciliatine 20V, Negative-QTOFsplash10-0729-9700000000-507a55447958c097ca032017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ciliatine 40V, Negative-QTOFsplash10-004i-9000000000-4462b12a8d5f305bbbe02017-09-01Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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 Locations
  • Feces
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer
details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal adenoma
details
Associated Disorders and Diseases
Disease References
Colorectal cancer
  1. Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028420
KNApSAcK IDC00025209
Chemspider ID332
KEGG Compound IDC03557
BioCyc IDCPD-1106
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound339
PDB IDP7I
ChEBI ID15573
Food Biomarker OntologyNot Available
VMH ID2AEPPN
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Trebst A, Geike F: [On the biosynthesis of phosphonamino acids. The distribution of radioactivity in aminoethylphosphonic acid following incorporation of position-labelled glucose by Tetrahymena]. Z Naturforsch B. 1967 Sep;22(9):989-91. [PubMed:4385371 ]
  2. Rosenberg H, La Nauze JM: The metabolism of phosphonates by microorganisms. The transport of aminoethylphosphonic acid in Bacillus cereus. Biochim Biophys Acta. 1967 Jun 13;141(1):79-90. [PubMed:4963810 ]
  3. Carayon-Gentil A, Savignac P, Thuong NT, Chabrier P: [New method of preparation of beta-aminoethylphosphonic acid]. Bull Soc Chim Biol (Paris). 1967 Jul 27;49(7):873-7. [PubMed:6056747 ]

Enzymes

General function:
Involved in catalytic activity
Specific function:
Plays an important role in the biosynthesis of the phospholipid phosphatidylethanolamine. Catalyzes the formation of CDP-ethanolamine.
Gene Name:
PCYT2
Uniprot ID:
Q99447
Molecular weight:
35199.52
Reactions
Cytidine triphosphate + Ciliatine → Pyrophosphate + CMP-2-aminoethylphosphonatedetails