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Showing metabocard for Methyl glycinate (HMDB0254591)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 13:58:10 UTC
Update Date2021-09-26 23:08:41 UTC
HMDB IDHMDB0254591
Secondary Accession NumbersNone
Metabolite Identification
Common NameMethyl glycinate
Descriptionmethyl glycinate belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. methyl glycinate is a very strong basic compound (based on its pKa). A glycinyl ester obtained by the formal condensation of the carboxy group of glycine with methanol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methyl glycinate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methyl glycinate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0254591 (Methyl glycinate)


  Mrv0541 05041407332D          

  6  5  0  0  0  0            999 V2000
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
M  END
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3D MOL for HMDB0254591 (Methyl glycinate)

HMDB0254591
     RDKit          3D
Methyl glycinate
 13 12  0  0  0  0  0  0  0  0999 V2000
    2.1777   -0.3769   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7576   -0.4462    0.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414    0.6519   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5322    1.7219   -0.4698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5347    0.6213   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9911   -0.6987    0.3494 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964   -0.4303   -1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845    0.5137    0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5720   -1.2885    0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8872    1.3434    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9964    0.8543   -1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229   -1.1719   -0.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1465   -1.2939    0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
M  END
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3D SDF for HMDB0254591 (Methyl glycinate)


  Mrv0541 05041407332D          

  6  5  0  0  0  0            999 V2000
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254591

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)CN

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO2/c1-6-3(5)2-4/h2,4H2,1H3

> <INCHI_KEY>
KQSSATDQUYCRGS-UHFFFAOYSA-N

> <FORMULA>
C3H7NO2

> <MOLECULAR_WEIGHT>
89.0932

> <EXACT_MASS>
89.047678473

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
8.687103103343729

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-aminoacetate

> <ALOGPS_LOGP>
-1.37

> <JCHEM_LOGP>
-1.001581501

> <ALOGPS_LOGS>
0.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.089817263412361

> <JCHEM_POLAR_SURFACE_AREA>
52.32000000000001

> <JCHEM_REFRACTIVITY>
20.7725

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.36e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-aminoacetate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0254591 (Methyl glycinate)

HMDB0254591
     RDKit          3D
Methyl glycinate
 13 12  0  0  0  0  0  0  0  0999 V2000
    2.1777   -0.3769   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7576   -0.4462    0.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414    0.6519   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5322    1.7219   -0.4698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5347    0.6213   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9911   -0.6987    0.3494 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964   -0.4303   -1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845    0.5137    0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5720   -1.2885    0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8872    1.3434    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9964    0.8543   -1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229   -1.1719   -0.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1465   -1.2939    0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
M  END
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PDB for HMDB0254591 (Methyl glycinate)

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    5  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5    6                                                  
CONECT    4    2                                                            
CONECT    5    3                                                            
CONECT    6    1    3                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0254591 (Methyl glycinate)

COMPND    HMDB0254591
HETATM    1  C1  UNL     1       2.178  -0.377  -0.094  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.758  -0.446   0.047  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.041   0.652  -0.155  1.00  0.00           C  
HETATM    4  O2  UNL     1       0.532   1.722  -0.470  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.535   0.621  -0.017  1.00  0.00           C  
HETATM    6  N1  UNL     1      -1.991  -0.699   0.349  1.00  0.00           N  
HETATM    7  H1  UNL     1       2.496  -0.430  -1.142  1.00  0.00           H  
HETATM    8  H2  UNL     1       2.584   0.514   0.432  1.00  0.00           H  
HETATM    9  H3  UNL     1       2.572  -1.289   0.404  1.00  0.00           H  
HETATM   10  H4  UNL     1      -1.887   1.343   0.751  1.00  0.00           H  
HETATM   11  H5  UNL     1      -1.996   0.854  -1.004  1.00  0.00           H  
HETATM   12  H6  UNL     1      -2.523  -1.172  -0.408  1.00  0.00           H  
HETATM   13  H7  UNL     1      -1.146  -1.294   0.599  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   10   11
CONECT    6   12   13
END
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SMILES for HMDB0254591 (Methyl glycinate)

COC(=O)CN
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INCHI for HMDB0254591 (Methyl glycinate)

InChI=1S/C3H7NO2/c1-6-3(5)2-4/h2,4H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Methyl glycinic acidGenerator
Glycine methyl ester, conjugate monoacidMeSH
Glycine methyl esterMeSH
Glycine methyl ester hydrochlorideMeSH
Chemical FormulaC3H7NO2
Average Molecular Weight89.0932
Monoisotopic Molecular Weight89.047678473
IUPAC Namemethyl 2-aminoacetate
Traditional Namemethyl 2-aminoacetate
CAS Registry NumberNot Available
SMILES
COC(=O)CN
InChI Identifier
InChI=1S/C3H7NO2/c1-6-3(5)2-4/h2,4H2,1H3
InChI KeyKQSSATDQUYCRGS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acid esters
Alternative Parents
Substituents
  • Alpha-amino acid ester
  • Methyl ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
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-1.4ALOGPS
logP-1ChemAxon
logS0.85ALOGPS
pKa (Strongest Basic)7.09ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.32 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity20.77 m³·mol⁻¹ChemAxon
Polarizability8.69 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]+120.63230932474
DeepCCS[M-H]-118.48630932474
DeepCCS[M-2H]-154.2530932474
DeepCCS[M+Na]+128.7430932474
AllCCS[M+H]+125.232859911
AllCCS[M+H-H2O]+120.932859911
AllCCS[M+NH4]+129.332859911
AllCCS[M+Na]+130.532859911
AllCCS[M-H]-124.932859911
AllCCS[M+Na-2H]-129.732859911
AllCCS[M+HCOO]-134.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20228.4337 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.67 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid502.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid330.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid77.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid226.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid58.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid251.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid246.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)720.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid576.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid50.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid643.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid206.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid254.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate604.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA444.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water295.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl glycinateCOC(=O)CN1160.1Standard polar33892256
Methyl glycinateCOC(=O)CN804.7Standard non polar33892256
Methyl glycinateCOC(=O)CN797.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Methyl glycinate,1TMS,isomer #1COC(=O)CN[Si](C)(C)C966.5Semi standard non polar33892256
Methyl glycinate,1TMS,isomer #1COC(=O)CN[Si](C)(C)C1004.0Standard non polar33892256
Methyl glycinate,1TMS,isomer #1COC(=O)CN[Si](C)(C)C1365.8Standard polar33892256
Methyl glycinate,2TMS,isomer #1COC(=O)CN([Si](C)(C)C)[Si](C)(C)C1225.5Semi standard non polar33892256
Methyl glycinate,2TMS,isomer #1COC(=O)CN([Si](C)(C)C)[Si](C)(C)C1172.6Standard non polar33892256
Methyl glycinate,2TMS,isomer #1COC(=O)CN([Si](C)(C)C)[Si](C)(C)C1309.1Standard polar33892256
Methyl glycinate,1TBDMS,isomer #1COC(=O)CN[Si](C)(C)C(C)(C)C1198.6Semi standard non polar33892256
Methyl glycinate,1TBDMS,isomer #1COC(=O)CN[Si](C)(C)C(C)(C)C1238.7Standard non polar33892256
Methyl glycinate,1TBDMS,isomer #1COC(=O)CN[Si](C)(C)C(C)(C)C1498.2Standard polar33892256
Methyl glycinate,2TBDMS,isomer #1COC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1600.7Semi standard non polar33892256
Methyl glycinate,2TBDMS,isomer #1COC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1616.0Standard non polar33892256
Methyl glycinate,2TBDMS,isomer #1COC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1547.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methyl glycinate GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-685893b7bc11b5ed01f22021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl glycinate 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 - Methyl glycinate 35V, Positive-QTOFsplash10-0006-9000000000-794afeb6d957a02af9d82021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl glycinate 10V, Positive-QTOFsplash10-052f-9000000000-5105c7daafc0cf05c6bb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl glycinate 20V, Positive-QTOFsplash10-0a4l-9000000000-acc244e613c5d1cc6c852021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl glycinate 40V, Positive-QTOFsplash10-000x-9000000000-40d53f808f4daeb2e25f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl glycinate 10V, Negative-QTOFsplash10-000i-9000000000-83875d710aab43e3f3f32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl glycinate 20V, Negative-QTOFsplash10-0a4r-9000000000-ba8379e4eac9743280052021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl glycinate 40V, Negative-QTOFsplash10-05fr-9000000000-519ad56b78fa2924062c2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound69221
PDB IDNot Available
ChEBI ID87375
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. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]