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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2019-04-02 21:58:26 UTC
Update Date2022-09-22 18:34:32 UTC
HMDB IDHMDB0240316
Secondary Accession NumbersNone
Metabolite Identification
Common NameGlycerophosphoglycerol
DescriptionGlycerophosphoglycerol (CAS: 6418-92-4) belongs to the class of organic compounds known as dialkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly two alkyl chains. Glycerophosphoglycerol forms the head group of a class of glycerophospholipids in which a phosphoglycerol moiety occupies a glycerol substitution site. Termed, phosphatidylglycerols (PG), these lipids can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18, and 20 carbons are the most common.
Structure
Data?1572624649
Synonyms
ValueSource
Glycerol 3-phosphoglycerolHMDB
GlycerophosphonylglycerolHMDB
alpha,Alpha'-diglycerol phosphateHMDB
alpha-GlycerophosphorylglycerolHMDB
Α,α'-diglycerol phosphateHMDB
Α,α’-diglycerol phosphateHMDB
Α-glycerophosphorylglycerolHMDB
GlycPGlycHMDB
PGHMDB
GlycerophosphoglycerolHMDB
Chemical FormulaC6H15O8P
Average Molecular Weight246.152
Monoisotopic Molecular Weight246.050454441
IUPAC Name[(2R)-2,3-dihydroxypropoxy][(2S)-2,3-dihydroxypropoxy]phosphinic acid
Traditional Name(2R)-2,3-dihydroxypropoxy((2S)-2,3-dihydroxypropoxy)phosphinic acid
CAS Registry Number185615-51-4
SMILES
OC[C@H](O)COP(O)(=O)OC[C@H](O)CO
InChI Identifier
InChI=1S/C6H15O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-10H,1-4H2,(H,11,12)/t5-,6+
InChI KeyLLCSXHMJULHSJN-OLQVQODUSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly two alkyl chain.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphoric acids and derivatives
Sub ClassPhosphate esters
Direct ParentDialkyl phosphates
Alternative Parents
Substituents
  • Dialkyl phosphate
  • Secondary alcohol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Process
RoleNot Available
Physical Properties
StateNot Available
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
logP-1.8ALOGPS
logP-2.9ChemAxon
logS-0.93ALOGPS
pKa (Strongest Acidic)1.89ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area136.68 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity48.13 m³·mol⁻¹ChemAxon
Polarizability20.95 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
DeepCCS[M+H]+145.79230932474
DeepCCS[M-H]-143.39630932474
DeepCCS[M-2H]-177.06630932474
DeepCCS[M+Na]+151.89130932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
GlycerophosphoglycerolOC[C@H](O)COP(O)(=O)OC[C@H](O)CO3606.0Standard polar33892256
GlycerophosphoglycerolOC[C@H](O)COP(O)(=O)OC[C@H](O)CO2168.4Standard non polar33892256
GlycerophosphoglycerolOC[C@H](O)COP(O)(=O)OC[C@H](O)CO2153.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Glycerophosphoglycerol,1TMS,isomer #1C[Si](C)(C)OC[C@H](O)COP(=O)(O)OC[C@H](O)CO2063.0Semi standard non polar33892256
Glycerophosphoglycerol,1TMS,isomer #2C[Si](C)(C)O[C@@H](CO)COP(=O)(O)OC[C@H](O)CO2082.7Semi standard non polar33892256
Glycerophosphoglycerol,1TMS,isomer #3C[Si](C)(C)O[C@H](CO)COP(=O)(O)OC[C@@H](O)CO2082.7Semi standard non polar33892256
Glycerophosphoglycerol,1TMS,isomer #4C[Si](C)(C)OC[C@@H](O)COP(=O)(O)OC[C@@H](O)CO2063.0Semi standard non polar33892256
Glycerophosphoglycerol,1TMS,isomer #5C[Si](C)(C)OP(=O)(OC[C@@H](O)CO)OC[C@H](O)CO2079.6Semi standard non polar33892256
Glycerophosphoglycerol,2TMS,isomer #1C[Si](C)(C)OC[C@@H](COP(=O)(O)OC[C@H](O)CO)O[Si](C)(C)C2099.4Semi standard non polar33892256
Glycerophosphoglycerol,2TMS,isomer #10C[Si](C)(C)OC[C@@H](O)COP(=O)(OC[C@@H](O)CO)O[Si](C)(C)C2102.1Semi standard non polar33892256
Glycerophosphoglycerol,2TMS,isomer #2C[Si](C)(C)OC[C@H](O)COP(=O)(O)OC[C@@H](CO)O[Si](C)(C)C2101.5Semi standard non polar33892256
Glycerophosphoglycerol,2TMS,isomer #3C[Si](C)(C)OC[C@H](O)COP(=O)(O)OC[C@H](O)CO[Si](C)(C)C2097.4Semi standard non polar33892256
Glycerophosphoglycerol,2TMS,isomer #4C[Si](C)(C)OC[C@H](O)COP(=O)(OC[C@H](O)CO)O[Si](C)(C)C2102.1Semi standard non polar33892256
Glycerophosphoglycerol,2TMS,isomer #5C[Si](C)(C)O[C@@H](CO)COP(=O)(O)OC[C@@H](CO)O[Si](C)(C)C2109.6Semi standard non polar33892256
Glycerophosphoglycerol,2TMS,isomer #6C[Si](C)(C)OC[C@@H](O)COP(=O)(O)OC[C@H](CO)O[Si](C)(C)C2101.5Semi standard non polar33892256
Glycerophosphoglycerol,2TMS,isomer #7C[Si](C)(C)O[C@@H](CO)COP(=O)(OC[C@H](O)CO)O[Si](C)(C)C2120.1Semi standard non polar33892256
Glycerophosphoglycerol,2TMS,isomer #8C[Si](C)(C)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)O[Si](C)(C)C2099.4Semi standard non polar33892256
Glycerophosphoglycerol,2TMS,isomer #9C[Si](C)(C)O[C@H](CO)COP(=O)(OC[C@@H](O)CO)O[Si](C)(C)C2120.1Semi standard non polar33892256
Glycerophosphoglycerol,3TMS,isomer #1C[Si](C)(C)OC[C@@H](COP(=O)(O)OC[C@@H](CO)O[Si](C)(C)C)O[Si](C)(C)C2127.4Semi standard non polar33892256
Glycerophosphoglycerol,3TMS,isomer #10C[Si](C)(C)OC[C@H](COP(=O)(OC[C@@H](O)CO)O[Si](C)(C)C)O[Si](C)(C)C2139.7Semi standard non polar33892256
Glycerophosphoglycerol,3TMS,isomer #2C[Si](C)(C)OC[C@@H](COP(=O)(O)OC[C@H](O)CO[Si](C)(C)C)O[Si](C)(C)C2146.9Semi standard non polar33892256
Glycerophosphoglycerol,3TMS,isomer #3C[Si](C)(C)OC[C@@H](COP(=O)(OC[C@H](O)CO)O[Si](C)(C)C)O[Si](C)(C)C2139.7Semi standard non polar33892256
Glycerophosphoglycerol,3TMS,isomer #4C[Si](C)(C)OC[C@H](O)COP(=O)(O)OC[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C2146.9Semi standard non polar33892256
Glycerophosphoglycerol,3TMS,isomer #5C[Si](C)(C)OC[C@H](O)COP(=O)(OC[C@@H](CO)O[Si](C)(C)C)O[Si](C)(C)C2164.8Semi standard non polar33892256
Glycerophosphoglycerol,3TMS,isomer #6C[Si](C)(C)OC[C@H](O)COP(=O)(OC[C@H](O)CO[Si](C)(C)C)O[Si](C)(C)C2164.5Semi standard non polar33892256
Glycerophosphoglycerol,3TMS,isomer #7C[Si](C)(C)OC[C@H](COP(=O)(O)OC[C@H](CO)O[Si](C)(C)C)O[Si](C)(C)C2127.4Semi standard non polar33892256
Glycerophosphoglycerol,3TMS,isomer #8C[Si](C)(C)O[C@@H](CO)COP(=O)(OC[C@@H](CO)O[Si](C)(C)C)O[Si](C)(C)C2160.3Semi standard non polar33892256
Glycerophosphoglycerol,3TMS,isomer #9C[Si](C)(C)OC[C@@H](O)COP(=O)(OC[C@H](CO)O[Si](C)(C)C)O[Si](C)(C)C2164.8Semi standard non polar33892256
Glycerophosphoglycerol,4TMS,isomer #1C[Si](C)(C)OC[C@@H](COP(=O)(O)OC[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2134.4Semi standard non polar33892256
Glycerophosphoglycerol,4TMS,isomer #2C[Si](C)(C)OC[C@@H](COP(=O)(OC[C@@H](CO)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2182.6Semi standard non polar33892256
Glycerophosphoglycerol,4TMS,isomer #3C[Si](C)(C)OC[C@@H](COP(=O)(OC[C@H](O)CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2194.3Semi standard non polar33892256
Glycerophosphoglycerol,4TMS,isomer #4C[Si](C)(C)OC[C@H](O)COP(=O)(OC[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2194.3Semi standard non polar33892256
Glycerophosphoglycerol,4TMS,isomer #5C[Si](C)(C)OC[C@H](COP(=O)(OC[C@H](CO)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2182.6Semi standard non polar33892256
Glycerophosphoglycerol,5TMS,isomer #1C[Si](C)(C)OC[C@@H](COP(=O)(OC[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2170.5Semi standard non polar33892256
Glycerophosphoglycerol,5TMS,isomer #1C[Si](C)(C)OC[C@@H](COP(=O)(OC[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2164.9Standard non polar33892256
Glycerophosphoglycerol,5TMS,isomer #1C[Si](C)(C)OC[C@@H](COP(=O)(OC[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2290.6Standard polar33892256
Glycerophosphoglycerol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H](O)COP(=O)(O)OC[C@H](O)CO2322.6Semi standard non polar33892256
Glycerophosphoglycerol,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H](CO)COP(=O)(O)OC[C@H](O)CO2323.3Semi standard non polar33892256
Glycerophosphoglycerol,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@H](CO)COP(=O)(O)OC[C@@H](O)CO2323.3Semi standard non polar33892256
Glycerophosphoglycerol,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@@H](O)COP(=O)(O)OC[C@@H](O)CO2322.6Semi standard non polar33892256
Glycerophosphoglycerol,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OP(=O)(OC[C@@H](O)CO)OC[C@H](O)CO2307.6Semi standard non polar33892256
Glycerophosphoglycerol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@@H](COP(=O)(O)OC[C@H](O)CO)O[Si](C)(C)C(C)(C)C2531.0Semi standard non polar33892256
Glycerophosphoglycerol,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC[C@@H](O)COP(=O)(OC[C@@H](O)CO)O[Si](C)(C)C(C)(C)C2545.1Semi standard non polar33892256
Glycerophosphoglycerol,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@H](O)COP(=O)(O)OC[C@@H](CO)O[Si](C)(C)C(C)(C)C2559.7Semi standard non polar33892256
Glycerophosphoglycerol,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@H](O)COP(=O)(O)OC[C@H](O)CO[Si](C)(C)C(C)(C)C2561.8Semi standard non polar33892256
Glycerophosphoglycerol,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@H](O)COP(=O)(OC[C@H](O)CO)O[Si](C)(C)C(C)(C)C2545.1Semi standard non polar33892256
Glycerophosphoglycerol,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@@H](CO)COP(=O)(O)OC[C@@H](CO)O[Si](C)(C)C(C)(C)C2555.5Semi standard non polar33892256
Glycerophosphoglycerol,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC[C@@H](O)COP(=O)(O)OC[C@H](CO)O[Si](C)(C)C(C)(C)C2559.7Semi standard non polar33892256
Glycerophosphoglycerol,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)O[C@@H](CO)COP(=O)(OC[C@H](O)CO)O[Si](C)(C)C(C)(C)C2551.2Semi standard non polar33892256
Glycerophosphoglycerol,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)O[Si](C)(C)C(C)(C)C2531.0Semi standard non polar33892256
Glycerophosphoglycerol,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)O[C@H](CO)COP(=O)(OC[C@@H](O)CO)O[Si](C)(C)C(C)(C)C2551.2Semi standard non polar33892256
Glycerophosphoglycerol,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@@H](COP(=O)(O)OC[C@@H](CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2797.8Semi standard non polar33892256
Glycerophosphoglycerol,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC[C@H](COP(=O)(OC[C@@H](O)CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2787.2Semi standard non polar33892256
Glycerophosphoglycerol,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@@H](COP(=O)(O)OC[C@H](O)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2799.7Semi standard non polar33892256
Glycerophosphoglycerol,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@@H](COP(=O)(OC[C@H](O)CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2787.2Semi standard non polar33892256
Glycerophosphoglycerol,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@H](O)COP(=O)(O)OC[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2799.7Semi standard non polar33892256
Glycerophosphoglycerol,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC[C@H](O)COP(=O)(OC[C@@H](CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2792.1Semi standard non polar33892256
Glycerophosphoglycerol,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC[C@H](O)COP(=O)(OC[C@H](O)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2796.2Semi standard non polar33892256
Glycerophosphoglycerol,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC[C@H](COP(=O)(O)OC[C@H](CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2797.8Semi standard non polar33892256
Glycerophosphoglycerol,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)O[C@@H](CO)COP(=O)(OC[C@@H](CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2790.9Semi standard non polar33892256
Glycerophosphoglycerol,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC[C@@H](O)COP(=O)(OC[C@H](CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2792.1Semi standard non polar33892256
Glycerophosphoglycerol,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@@H](COP(=O)(O)OC[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3026.1Semi standard non polar33892256
Glycerophosphoglycerol,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@@H](COP(=O)(OC[C@@H](CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3017.3Semi standard non polar33892256
Glycerophosphoglycerol,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@@H](COP(=O)(OC[C@H](O)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3022.8Semi standard non polar33892256
Glycerophosphoglycerol,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@H](O)COP(=O)(OC[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3022.8Semi standard non polar33892256
Glycerophosphoglycerol,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC[C@H](COP(=O)(OC[C@H](CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3017.3Semi standard non polar33892256
Glycerophosphoglycerol,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@@H](COP(=O)(OC[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3250.3Semi standard non polar33892256
Glycerophosphoglycerol,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@@H](COP(=O)(OC[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2950.7Standard non polar33892256
Glycerophosphoglycerol,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@@H](COP(=O)(OC[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2755.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Glycerophosphoglycerol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycerophosphoglycerol 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 - Glycerophosphoglycerol 10V, Negative-QTOFsplash10-0002-1190000000-a6803e0d3de18acdafba2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerophosphoglycerol 20V, Negative-QTOFsplash10-002b-9760000000-28729291be69926d02b92021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerophosphoglycerol 40V, Negative-QTOFsplash10-004i-9000000000-7a0f53201c6a6c61ea552021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerophosphoglycerol 10V, Positive-QTOFsplash10-002b-5590000000-197f82d821f517be511f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerophosphoglycerol 20V, Positive-QTOFsplash10-0002-9200000000-f5095057e8d1680ea5362021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerophosphoglycerol 40V, Positive-QTOFsplash10-0002-9100000000-117ee994c540867f02c92021-09-25Wishart 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
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Feces
  • Urine
Tissue Locations
  • Placenta
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDC00053263
Chemspider ID28184731
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound54575349
PDB IDCU7
ChEBI ID64956
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. Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]