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Showing metabocard for Glyceryl 2-acetate (HMDB0244105)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:17:44 UTC
Update Date2021-09-26 22:51:36 UTC
HMDB IDHMDB0244105
Secondary Accession NumbersNone
Metabolite Identification
Common NameGlyceryl 2-acetate
DescriptionGlyceryl 2-acetate belongs to the class of organic compounds known as 2-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 2-position. Based on a literature review very few articles have been published on Glyceryl 2-acetate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Glyceryl 2-acetate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Glyceryl 2-acetate 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 HMDB0244105 (Glyceryl 2-acetate)


  Mrv1652309102123182D          

  9  8  0  0  0  0            999 V2000
    0.5230    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.5230    0.0000 O   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
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for HMDB0244105 (Glyceryl 2-acetate)

HMDB0244105
     RDKit          3D
Glyceryl 2-acetate
 19 18  0  0  0  0  0  0  0  0999 V2000
    3.1853   -0.0614   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8039   -0.2284    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5477   -0.6119    1.4527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6694   -0.0101   -0.4274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6231   -0.1580   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5308   -1.0761   -0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7863   -1.0201   -0.1084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2434    1.2288    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5493    1.9931    1.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336   -1.0455   -0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611    0.2895    0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3056    0.6866   -0.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5748   -0.5098    1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7041   -0.9264   -1.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2012   -2.1463   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5231   -0.8704   -0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2936    1.1617    0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2623    1.7618   -0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    1.5429    1.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
M  END
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3D SDF for HMDB0244105 (Glyceryl 2-acetate)


  Mrv1652309102123182D          

  9  8  0  0  0  0            999 V2000
    0.5230    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.5230    0.0000 O   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
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244105

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC(CO)CO

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O4/c1-4(8)9-5(2-6)3-7/h5-7H,2-3H2,1H3

> <INCHI_KEY>
QPCIUXWQCCFLCI-UHFFFAOYSA-N

> <FORMULA>
C5H10O4

> <MOLECULAR_WEIGHT>
134.131

> <EXACT_MASS>
134.057908802

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.980046103957495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dihydroxypropan-2-yl acetate

> <ALOGPS_LOGP>
-1.04

> <JCHEM_LOGP>
-1.3978886123333332

> <ALOGPS_LOGS>
0.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.979634019544516

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.278387534825345

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9827627721639693

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
29.6676

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.46e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dihydroxypropan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0244105 (Glyceryl 2-acetate)

HMDB0244105
     RDKit          3D
Glyceryl 2-acetate
 19 18  0  0  0  0  0  0  0  0999 V2000
    3.1853   -0.0614   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8039   -0.2284    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5477   -0.6119    1.4527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6694   -0.0101   -0.4274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6231   -0.1580   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5308   -1.0761   -0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7863   -1.0201   -0.1084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2434    1.2288    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5493    1.9931    1.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336   -1.0455   -0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611    0.2895    0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3056    0.6866   -0.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5748   -0.5098    1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7041   -0.9264   -1.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2012   -2.1463   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5231   -0.8704   -0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2936    1.1617    0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2623    1.7618   -0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    1.5429    1.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
M  END
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PDB for HMDB0244105 (Glyceryl 2-acetate)

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       0.976   0.976   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   0.206   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.644   0.976   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.644  -3.644   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.977  -4.414   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.977  -1.334   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.311  -2.104   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0244105 (Glyceryl 2-acetate)

COMPND    HMDB0244105
HETATM    1  C1  UNL     1       3.185  -0.061  -0.162  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.804  -0.228   0.290  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.548  -0.612   1.453  1.00  0.00           O  
HETATM    4  O2  UNL     1       0.669  -0.010  -0.427  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.623  -0.158  -0.030  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.531  -1.076  -0.734  1.00  0.00           C  
HETATM    7  O3  UNL     1      -2.786  -1.020  -0.108  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.243   1.229   0.089  1.00  0.00           C  
HETATM    9  O4  UNL     1      -0.549   1.993   1.025  1.00  0.00           O  
HETATM   10  H1  UNL     1       3.634  -1.046  -0.485  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.861   0.290   0.661  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.306   0.687  -0.975  1.00  0.00           H  
HETATM   13  H4  UNL     1      -0.575  -0.510   1.048  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.704  -0.926  -1.788  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.201  -2.146  -0.612  1.00  0.00           H  
HETATM   16  H7  UNL     1      -3.523  -0.870  -0.748  1.00  0.00           H  
HETATM   17  H8  UNL     1      -2.294   1.162   0.469  1.00  0.00           H  
HETATM   18  H9  UNL     1      -1.262   1.762  -0.877  1.00  0.00           H  
HETATM   19  H10 UNL     1      -0.715   1.543   1.912  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    8   13
CONECT    6    7   14   15
CONECT    7   16
CONECT    8    9   17   18
CONECT    9   19
END
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SMILES for HMDB0244105 (Glyceryl 2-acetate)

CC(=O)OC(CO)CO
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INCHI for HMDB0244105 (Glyceryl 2-acetate)

InChI=1S/C5H10O4/c1-4(8)9-5(2-6)3-7/h5-7H,2-3H2,1H3
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Synonyms
ValueSource
Glyceryl 2-acetic acidGenerator
Chemical FormulaC5H10O4
Average Molecular Weight134.131
Monoisotopic Molecular Weight134.057908802
IUPAC Name1,3-dihydroxypropan-2-yl acetate
Traditional Name1,3-dihydroxypropan-2-yl acetate
CAS Registry NumberNot Available
SMILES
CC(=O)OC(CO)CO
InChI Identifier
InChI=1S/C5H10O4/c1-4(8)9-5(2-6)3-7/h5-7H,2-3H2,1H3
InChI KeyQPCIUXWQCCFLCI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 2-position.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassMonoradylglycerols
Direct Parent2-monoacylglycerols
Alternative Parents
Substituents
  • 2-acyl-sn-glycerol
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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-1ALOGPS
logP-1.4ChemAxon
logS0.75ALOGPS
pKa (Strongest Acidic)14.28ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity29.67 m³·mol⁻¹ChemAxon
Polarizability12.98 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]+130.98730932474
DeepCCS[M-H]-128.10430932474
DeepCCS[M-2H]-164.67130932474
DeepCCS[M+Na]+139.85830932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Glyceryl 2-acetateCC(=O)OC(CO)CO2312.9Standard polar33892256
Glyceryl 2-acetateCC(=O)OC(CO)CO1126.4Standard non polar33892256
Glyceryl 2-acetateCC(=O)OC(CO)CO1158.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Glyceryl 2-acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9000000000-de80b818ce29829d2e472021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glyceryl 2-acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glyceryl 2-acetate GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glyceryl 2-acetate GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glyceryl 2-acetate GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glyceryl 2-acetate GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glyceryl 2-acetate 10V, Positive-QTOFsplash10-000i-0900000000-4db9c152f4f1f208b3fc2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glyceryl 2-acetate 20V, Positive-QTOFsplash10-03e0-7900000000-4d219abbf91d562922352021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glyceryl 2-acetate 40V, Positive-QTOFsplash10-03xs-9500000000-e37624a3c5bc5135309e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glyceryl 2-acetate 10V, Positive-QTOFsplash10-0a4i-0900000000-ee47cba0b36d1bfc4cca2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glyceryl 2-acetate 20V, Positive-QTOFsplash10-0a4i-0900000000-ee47cba0b36d1bfc4cca2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glyceryl 2-acetate 40V, Positive-QTOFsplash10-053t-9300000000-fbc0113b081d80e70f4b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glyceryl 2-acetate 10V, Positive-QTOFsplash10-0udi-0900000000-e039e2676a44191e854c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glyceryl 2-acetate 20V, Positive-QTOFsplash10-0f89-0900000000-c389b2f7230a412b500d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glyceryl 2-acetate 40V, Positive-QTOFsplash10-0060-7900000000-57cd219c554d2a80ebd62021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart 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 ID556638
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound641349
PDB IDNot Available
ChEBI IDNot Available
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 ]