Hmdb loader

Showing metabocard for 3,6-Dimethyl-1,4-dioxane-2,5-dione (HMDB0246077)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:06:56 UTC
Update Date2021-09-26 22:54:56 UTC
HMDB IDHMDB0246077
Secondary Accession NumbersNone
Metabolite Identification
Common Name3,6-Dimethyl-1,4-dioxane-2,5-dione
Description3,6-Dimethyl-1,4-dioxane-2,5-dione, also known as dilactide, belongs to the class of organic compounds known as 1,4-dioxanes. These are organic compounds containing 1,4-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 4. Based on a literature review very few articles have been published on 3,6-Dimethyl-1,4-dioxane-2,5-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,6-dimethyl-1,4-dioxane-2,5-dione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,6-Dimethyl-1,4-dioxane-2,5-dione 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0246077 (3,6-Dimethyl-1,4-dioxane-2,5-dione)


  Mrv1572004191604312D          

 10 10  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
M  END
Download

3D MOL for HMDB0246077 (3,6-Dimethyl-1,4-dioxane-2,5-dione)

HMDB0246077
     RDKit          3D
3,6-Dimethyl-1,4-dioxane-2,5-dione
 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.6709   -0.0173    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1962    0.2217    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    0.3414   -1.0513 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6838   -0.1873   -1.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760   -0.4894   -2.4720 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6073   -0.4065   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3359    0.8730    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583   -0.9155    0.9161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5282   -0.9115    0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2273   -1.8025    1.4593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9128   -0.5838   -0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1172   -0.5310    0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1608    0.9826   -0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0113    1.1235    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524   -1.2087   -0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7031    1.7100   -0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4504    0.9783    1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3256    0.8230   -0.2669 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
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
  7 18  1  0
M  END
Download

3D SDF for HMDB0246077 (3,6-Dimethyl-1,4-dioxane-2,5-dione)


  Mrv1572004191604312D          

 10 10  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246077

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(=O)C(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O4/c1-3-5(7)10-4(2)6(8)9-3/h3-4H,1-2H3

> <INCHI_KEY>
JJTUDXZGHPGLLC-UHFFFAOYSA-N

> <FORMULA>
C6H8O4

> <MOLECULAR_WEIGHT>
144.126

> <EXACT_MASS>
144.042258738

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.078627739592772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,6-dimethyl-1,4-dioxane-2,5-dione

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
0.3852832133333331

> <ALOGPS_LOGS>
0.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.133649593503007

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
30.695200000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lactide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0246077 (3,6-Dimethyl-1,4-dioxane-2,5-dione)

HMDB0246077
     RDKit          3D
3,6-Dimethyl-1,4-dioxane-2,5-dione
 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.6709   -0.0173    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1962    0.2217    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    0.3414   -1.0513 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6838   -0.1873   -1.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760   -0.4894   -2.4720 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6073   -0.4065   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3359    0.8730    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583   -0.9155    0.9161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5282   -0.9115    0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2273   -1.8025    1.4593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9128   -0.5838   -0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1172   -0.5310    0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1608    0.9826   -0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0113    1.1235    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524   -1.2087   -0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7031    1.7100   -0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4504    0.9783    1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3256    0.8230   -0.2669 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
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
  7 18  1  0
M  END
Download

PDB for HMDB0246077 (3,6-Dimethyl-1,4-dioxane-2,5-dione)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5    9                                                  
CONECT    4    2    6   10                                                  
CONECT    5    3    7   10                                                  
CONECT    6    4    8    9                                                  
CONECT    7    5                                                            
CONECT    8    6                                                            
CONECT    9    3    6                                                       
CONECT   10    4    5                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
Download

3D PDB for HMDB0246077 (3,6-Dimethyl-1,4-dioxane-2,5-dione)

COMPND    HMDB0246077
HETATM    1  C1  UNL     1      -2.671  -0.017   0.040  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.196   0.222   0.217  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.568   0.341  -1.051  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.684  -0.187  -1.317  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.076  -0.489  -2.472  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.607  -0.406  -0.172  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.336   0.873   0.199  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.858  -0.916   0.916  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.528  -0.912   0.913  1.00  0.00           C  
HETATM   10  O4  UNL     1      -1.227  -1.802   1.459  1.00  0.00           O  
HETATM   11  H1  UNL     1      -2.913  -0.584  -0.863  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.117  -0.531   0.936  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.161   0.983  -0.016  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.011   1.123   0.847  1.00  0.00           H  
HETATM   15  H5  UNL     1       2.352  -1.209  -0.432  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.703   1.710  -0.171  1.00  0.00           H  
HETATM   17  H7  UNL     1       2.450   0.978   1.300  1.00  0.00           H  
HETATM   18  H8  UNL     1       3.326   0.823  -0.267  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    9   14
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    8   15
CONECT    7   16   17   18
CONECT    8    9
CONECT    9   10   10
END
Download

SMILES for HMDB0246077 (3,6-Dimethyl-1,4-dioxane-2,5-dione)

CC1OC(=O)C(C)OC1=O
Download

INCHI for HMDB0246077 (3,6-Dimethyl-1,4-dioxane-2,5-dione)

InChI=1S/C6H8O4/c1-3-5(7)10-4(2)6(8)9-3/h3-4H,1-2H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
DilactideHMDB
LactideHMDB
Chemical FormulaC6H8O4
Average Molecular Weight144.126
Monoisotopic Molecular Weight144.042258738
IUPAC Name3,6-dimethyl-1,4-dioxane-2,5-dione
Traditional Namelactide
CAS Registry NumberNot Available
SMILES
CC1OC(=O)C(C)OC1=O
InChI Identifier
InChI=1S/C6H8O4/c1-3-5(7)10-4(2)6(8)9-3/h3-4H,1-2H3
InChI KeyJJTUDXZGHPGLLC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,4-dioxanes. These are organic compounds containing 1,4-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 4.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDioxanes
Sub Class1,4-dioxanes
Direct Parent1,4-dioxanes
Alternative Parents
Substituents
  • Dicarboxylic acid or derivatives
  • Para-dioxane
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
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
logP0.25ALOGPS
logP0.39ChemAxon
logS0.34ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity30.7 m³·mol⁻¹ChemAxon
Polarizability13.08 ųChemAxon
Number of Rings1ChemAxon
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]+125.29930932474
DeepCCS[M-H]-121.46430932474
DeepCCS[M-2H]-158.32130932474
DeepCCS[M+Na]+133.85630932474
AllCCS[M+H]+132.432859911
AllCCS[M+H-H2O]+127.932859911
AllCCS[M+NH4]+136.632859911
AllCCS[M+Na]+137.832859911
AllCCS[M-H]-127.232859911
AllCCS[M+Na-2H]-129.132859911
AllCCS[M+HCOO]-131.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3,6-Dimethyl-1,4-dioxane-2,5-dioneCC1OC(=O)C(C)OC1=O1989.0Standard polar33892256
3,6-Dimethyl-1,4-dioxane-2,5-dioneCC1OC(=O)C(C)OC1=O1051.6Standard non polar33892256
3,6-Dimethyl-1,4-dioxane-2,5-dioneCC1OC(=O)C(C)OC1=O1317.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3,6-Dimethyl-1,4-dioxane-2,5-dione GC-MS (Non-derivatized) - 70eV, Positivesplash10-05bf-9200000000-0f68cd6f5933733033d02021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,6-Dimethyl-1,4-dioxane-2,5-dione 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 - 3,6-Dimethyl-1,4-dioxane-2,5-dione 10V, Positive-QTOFsplash10-0002-1900000000-f7de2481a4c999fb9b1e2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,6-Dimethyl-1,4-dioxane-2,5-dione 20V, Positive-QTOFsplash10-0a4i-9400000000-00a39b81ff270b146baa2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,6-Dimethyl-1,4-dioxane-2,5-dione 40V, Positive-QTOFsplash10-05dl-9000000000-2c512289615e50c271c72016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,6-Dimethyl-1,4-dioxane-2,5-dione 10V, Negative-QTOFsplash10-0006-3900000000-2548dc12c45db8622b212016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,6-Dimethyl-1,4-dioxane-2,5-dione 20V, Negative-QTOFsplash10-052f-9300000000-5f1fc73ce41c5623f6792016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,6-Dimethyl-1,4-dioxane-2,5-dione 40V, Negative-QTOFsplash10-0pi0-9000000000-29737f6d723d33f6a78c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,6-Dimethyl-1,4-dioxane-2,5-dione 10V, Positive-QTOFsplash10-0002-4900000000-7f2a4939f618ee83e8902021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,6-Dimethyl-1,4-dioxane-2,5-dione 20V, Positive-QTOFsplash10-052e-9000000000-388078e6f69bebf7c5392021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,6-Dimethyl-1,4-dioxane-2,5-dione 40V, Positive-QTOFsplash10-0a4m-9000000000-6c5d50a229c7065a26372021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,6-Dimethyl-1,4-dioxane-2,5-dione 10V, Negative-QTOFsplash10-0076-9400000000-15aa36b3a6a8ef93d7d32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,6-Dimethyl-1,4-dioxane-2,5-dione 20V, Negative-QTOFsplash10-00dr-9000000000-299612ef2200252734e92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,6-Dimethyl-1,4-dioxane-2,5-dione 40V, Negative-QTOFsplash10-0006-9000000000-b6fb58b294bc1e68ff292021-10-12Wishart 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 ID7002
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7272
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 ]