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Showing metabocard for Poly(lactic acid-co-glycolic acid) (HMDB0256668)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 17:12:24 UTC
Update Date2021-09-26 23:12:31 UTC
HMDB IDHMDB0256668
Secondary Accession NumbersNone
Metabolite Identification
Common NamePoly(lactic acid-co-glycolic acid)
Description2-[(2-hydroxyacetyl)oxy]propanoic acid belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Based on a literature review very few articles have been published on 2-[(2-hydroxyacetyl)oxy]propanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Poly(lactic acid-co-glycolic acid) is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Poly(lactic acid-co-glycolic acid) 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 HMDB0256668 (Poly(lactic acid-co-glycolic acid))


  Mrv1652309112119132D          

 10  9  0  0  0  0            999 V2000
    3.1895    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
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3D MOL for HMDB0256668 (Poly(lactic acid-co-glycolic acid))

HMDB0256668
     RDKit          3D
Poly(lactic acid-co-glycolic acid)
 18 17  0  0  0  0  0  0  0  0999 V2000
   -1.5477    0.1559    1.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9317    0.1134   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3692   -0.3851   -0.0503 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.3473   -0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2364    1.5317   -0.8566 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500   -0.2301   -0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7371    0.7048   -0.9600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8574   -0.6163   -0.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3799   -1.5730   -1.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1761   -0.2638   -1.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2167    1.0526    1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659   -0.7610    1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6626    0.2072    1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8960    1.1744   -0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0487   -0.5424    0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8960   -1.1240   -1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3461    1.1278   -1.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9105   -0.9195   -0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  2  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
 10 18  1  0
M  END
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3D SDF for HMDB0256668 (Poly(lactic acid-co-glycolic acid))


  Mrv1652309112119132D          

 10  9  0  0  0  0            999 V2000
    3.1895    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256668

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O5/c1-3(5(8)9)10-4(7)2-6/h3,6H,2H2,1H3,(H,8,9)

> <INCHI_KEY>
HKVBZVITUCIVRZ-UHFFFAOYSA-N

> <FORMULA>
C5H8O5

> <MOLECULAR_WEIGHT>
148.114

> <EXACT_MASS>
148.037173358

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
12.91232083551552

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-hydroxyacetyl)oxy]propanoic acid

> <ALOGPS_LOGP>
-0.64

> <JCHEM_LOGP>
-0.8479521536666665

> <ALOGPS_LOGS>
0.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.12787639818935

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.399082100514753

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6194307085732227

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
29.6935

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-hydroxyacetyl)oxy]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0256668 (Poly(lactic acid-co-glycolic acid))

HMDB0256668
     RDKit          3D
Poly(lactic acid-co-glycolic acid)
 18 17  0  0  0  0  0  0  0  0999 V2000
   -1.5477    0.1559    1.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9317    0.1134   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3692   -0.3851   -0.0503 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.3473   -0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2364    1.5317   -0.8566 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500   -0.2301   -0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7371    0.7048   -0.9600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8574   -0.6163   -0.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3799   -1.5730   -1.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1761   -0.2638   -1.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2167    1.0526    1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659   -0.7610    1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6626    0.2072    1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8960    1.1744   -0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0487   -0.5424    0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8960   -1.1240   -1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3461    1.1278   -1.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9105   -0.9195   -0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  2  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
 10 18  1  0
M  END
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PDB for HMDB0256668 (Poly(lactic acid-co-glycolic acid))

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       5.954   4.977   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.286   3.437   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       4.620   1.127   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       7.287   2.667   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.621   4.977   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    2    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0256668 (Poly(lactic acid-co-glycolic acid))

COMPND    HMDB0256668
HETATM    1  C1  UNL     1      -1.548   0.156   1.347  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.932   0.113  -0.020  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.369  -0.385  -0.050  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.461   0.347  -0.478  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.236   1.532  -0.857  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.850  -0.230  -0.494  1.00  0.00           C  
HETATM    7  O3  UNL     1       3.737   0.705  -0.960  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.857  -0.616  -0.922  1.00  0.00           C  
HETATM    9  O4  UNL     1      -1.380  -1.573  -1.592  1.00  0.00           O  
HETATM   10  O5  UNL     1      -3.176  -0.264  -1.021  1.00  0.00           O  
HETATM   11  H1  UNL     1      -1.217   1.053   1.900  1.00  0.00           H  
HETATM   12  H2  UNL     1      -1.366  -0.761   1.920  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.663   0.207   1.194  1.00  0.00           H  
HETATM   14  H4  UNL     1      -0.896   1.174  -0.397  1.00  0.00           H  
HETATM   15  H5  UNL     1       3.049  -0.542   0.559  1.00  0.00           H  
HETATM   16  H6  UNL     1       2.896  -1.124  -1.148  1.00  0.00           H  
HETATM   17  H7  UNL     1       3.346   1.128  -1.764  1.00  0.00           H  
HETATM   18  H8  UNL     1      -3.911  -0.919  -0.796  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    8   14
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   15   16
CONECT    7   17
CONECT    8    9    9   10
CONECT   10   18
END
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SMILES for HMDB0256668 (Poly(lactic acid-co-glycolic acid))

CC(OC(=O)CO)C(O)=O
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INCHI for HMDB0256668 (Poly(lactic acid-co-glycolic acid))

InChI=1S/C5H8O5/c1-3(5(8)9)10-4(7)2-6/h3,6H,2H2,1H3,(H,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-[(2-Hydroxyacetyl)oxy]propanoateGenerator
Poly(lactate-CO-glycolate)Generator
Dimethyldioxanedione polymer with dioxanedione polymerMeSH
Dioxanedione polymer with dimethyldioxanedione polymerMeSH
Poly(glycolide lactide)copolymerMeSH
Poly(lactide-CO-glycoside)MeSH
Polygalactin 910MeSH
Polyester, glycolic-lactic acidMeSH
PolyglactinMeSH
Polyglactin 910MeSH
VicrylMeSH
Poly(lactide-CO-glycolide)MeSH
Acid polyester, glycolic-lacticMeSH
Glycolic lactic acid polyesterMeSH
Glycolic-lactic acid polyesterMeSH
Chemical FormulaC5H8O5
Average Molecular Weight148.114
Monoisotopic Molecular Weight148.037173358
IUPAC Name2-[(2-hydroxyacetyl)oxy]propanoic acid
Traditional Name2-[(2-hydroxyacetyl)oxy]propanoic acid
CAS Registry NumberNot Available
SMILES
CC(OC(=O)CO)C(O)=O
InChI Identifier
InChI=1S/C5H8O5/c1-3(5(8)9)10-4(7)2-6/h3,6H,2H2,1H3,(H,8,9)
InChI KeyHKVBZVITUCIVRZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassDicarboxylic acids and derivatives
Direct ParentDicarboxylic acids and derivatives
Alternative Parents
Substituents
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid
  • 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
Not AvailableNot 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-0.64ALOGPS
logP-0.85ChemAxon
logS0.09ALOGPS
pKa (Strongest Acidic)3.4ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.83 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity29.69 m³·mol⁻¹ChemAxon
Polarizability12.91 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]+123.38630932474
DeepCCS[M-H]-120.11230932474
DeepCCS[M-2H]-157.02630932474
DeepCCS[M+Na]+132.02330932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Poly(lactic acid-co-glycolic acid)CC(OC(=O)CO)C(O)=O2177.7Standard polar33892256
Poly(lactic acid-co-glycolic acid)CC(OC(=O)CO)C(O)=O1170.4Standard non polar33892256
Poly(lactic acid-co-glycolic acid)CC(OC(=O)CO)C(O)=O1235.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Poly(lactic acid-co-glycolic acid) GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4l-9000000000-8cf060af7e3da48465282021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Poly(lactic acid-co-glycolic acid) GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Poly(lactic acid-co-glycolic acid) GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Poly(lactic acid-co-glycolic acid) GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Poly(lactic acid-co-glycolic acid) GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Poly(lactic acid-co-glycolic acid) GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Poly(lactic acid-co-glycolic acid) GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Poly(lactic acid-co-glycolic acid) GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart 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 ID16135882
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound23111554
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 ]