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Showing metabocard for 4-Methyl-1,4-dihydropyridine-3,5-dicarbaldehyde (HMDB0254370)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 13:38:04 UTC
Update Date2021-09-26 23:08:19 UTC
HMDB IDHMDB0254370
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Methyl-1,4-dihydropyridine-3,5-dicarbaldehyde
Description4-Methyl-1,4-dihydropyridine-3,5-dicarbaldehyde, also known as 3,5-diformyl-4-methyl-1,4-dihydropyridine or MAA, belongs to the class of organic compounds known as dihydropyridines. Dihydropyridines are compounds containing a dihydropyridine moiety, which is a semi-saturated pyridine derivative with two double bonds. Based on a literature review a significant number of articles have been published on 4-Methyl-1,4-dihydropyridine-3,5-dicarbaldehyde. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-methyl-1,4-dihydropyridine-3,5-dicarbaldehyde is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Methyl-1,4-dihydropyridine-3,5-dicarbaldehyde 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 HMDB0254370 (4-Methyl-1,4-dihydropyridine-3,5-dicarbaldehyde)


  Mrv1652309112115382D          

 11 11  0  0  0  0            999 V2000
    0.7145    2.0625    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   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
    0.0000    0.8250    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
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
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3D MOL for HMDB0254370 (4-Methyl-1,4-dihydropyridine-3,5-dicarbaldehyde)

HMDB0254370
     RDKit          3D
4-Methyl-1,4-dihydropyridine-3,5-dicarbaldehyde
 20 20  0  0  0  0  0  0  0  0999 V2000
    0.2001   -1.8006   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136   -0.4581    0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1659    0.3878    0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992   -0.1461    0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5137    0.5641    0.2835 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0908    1.5807   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1603    2.1452   -0.7135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3127    1.3574   -0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2955    0.1507    0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5378   -0.5874    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4662   -1.7268    0.8362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4765   -1.9342   -1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2453   -1.9093   -0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0214   -2.6521    0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0394   -0.6808    1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5789   -1.1151    0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0069    2.1547   -0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2464    3.0896   -1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3193    1.7338   -0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4904   -0.1535    0.0517 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
  3  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  9  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  4 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
 10 20  1  0
M  END
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3D SDF for HMDB0254370 (4-Methyl-1,4-dihydropyridine-3,5-dicarbaldehyde)


  Mrv1652309112115382D          

 11 11  0  0  0  0            999 V2000
    0.7145    2.0625    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   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
    0.0000    0.8250    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
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254370

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C(C=O)=CNC=C1C=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO2/c1-6-7(4-10)2-9-3-8(6)5-11/h2-6,9H,1H3

> <INCHI_KEY>
GHUJOXJDUAROKJ-UHFFFAOYSA-N

> <FORMULA>
C8H9NO2

> <MOLECULAR_WEIGHT>
151.165

> <EXACT_MASS>
151.063328534

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.046187266595638

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-1,4-dihydropyridine-3,5-dicarbaldehyde

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
-0.47865991700000005

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.467393028479594

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
41.717800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-1,4-dihydropyridine-3,5-dicarbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0254370 (4-Methyl-1,4-dihydropyridine-3,5-dicarbaldehyde)

HMDB0254370
     RDKit          3D
4-Methyl-1,4-dihydropyridine-3,5-dicarbaldehyde
 20 20  0  0  0  0  0  0  0  0999 V2000
    0.2001   -1.8006   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136   -0.4581    0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1659    0.3878    0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992   -0.1461    0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5137    0.5641    0.2835 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0908    1.5807   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1603    2.1452   -0.7135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3127    1.3574   -0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2955    0.1507    0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5378   -0.5874    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4662   -1.7268    0.8362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4765   -1.9342   -1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2453   -1.9093   -0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0214   -2.6521    0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0394   -0.6808    1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5789   -1.1151    0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0069    2.1547   -0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2464    3.0896   -1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3193    1.7338   -0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4904   -0.1535    0.0517 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
  3  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  9  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  4 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
 10 20  1  0
M  END
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PDB for HMDB0254370 (4-Methyl-1,4-dihydropyridine-3,5-dicarbaldehyde)

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       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   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       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    3   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0254370 (4-Methyl-1,4-dihydropyridine-3,5-dicarbaldehyde)

COMPND    HMDB0254370
HETATM    1  C1  UNL     1       0.200  -1.801  -0.209  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.014  -0.458   0.462  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.166   0.388   0.177  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.499  -0.146   0.521  1.00  0.00           C  
HETATM    5  O1  UNL     1       3.514   0.564   0.284  1.00  0.00           O  
HETATM    6  C5  UNL     1       1.091   1.581  -0.362  1.00  0.00           C  
HETATM    7  N1  UNL     1      -0.160   2.145  -0.714  1.00  0.00           N  
HETATM    8  C6  UNL     1      -1.313   1.357  -0.452  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.296   0.151   0.089  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.538  -0.587   0.321  1.00  0.00           C  
HETATM   11  O2  UNL     1      -2.466  -1.727   0.836  1.00  0.00           O  
HETATM   12  H1  UNL     1      -0.477  -1.934  -1.083  1.00  0.00           H  
HETATM   13  H2  UNL     1       1.245  -1.909  -0.539  1.00  0.00           H  
HETATM   14  H3  UNL     1      -0.021  -2.652   0.476  1.00  0.00           H  
HETATM   15  H4  UNL     1       0.039  -0.681   1.569  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.579  -1.115   0.961  1.00  0.00           H  
HETATM   17  H6  UNL     1       2.007   2.155  -0.547  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.246   3.090  -1.143  1.00  0.00           H  
HETATM   19  H8  UNL     1      -2.319   1.734  -0.700  1.00  0.00           H  
HETATM   20  H9  UNL     1      -3.490  -0.153   0.052  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    9   15
CONECT    3    4    6    6
CONECT    4    5    5   16
CONECT    6    7   17
CONECT    7    8   18
CONECT    8    9    9   19
CONECT    9   10
CONECT   10   11   11   20
END
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SMILES for HMDB0254370 (4-Methyl-1,4-dihydropyridine-3,5-dicarbaldehyde)

CC1C(C=O)=CNC=C1C=O
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INCHI for HMDB0254370 (4-Methyl-1,4-dihydropyridine-3,5-dicarbaldehyde)

InChI=1S/C8H9NO2/c1-6-7(4-10)2-9-3-8(6)5-11/h2-6,9H,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3,5-Diformyl-4-methyl-1,4-dihydropyridineChEBI
4-Methyl-1,4-dihydro-3,5-pyridinedicarbaldehydeChEBI
4-Methyl-1,4-dihydro-3,5-pyridinedicarboxaldehydeChEBI
4-Methyl-1,4-dihydropyridine-3,5-dicarboxaldehydeChEBI
MAAChEBI
Malondialdehyde acetaldehydeChEBI
MDA-aaChEBI
MDHDCChEBI
Chemical FormulaC8H9NO2
Average Molecular Weight151.165
Monoisotopic Molecular Weight151.063328534
IUPAC Name4-methyl-1,4-dihydropyridine-3,5-dicarbaldehyde
Traditional Name4-methyl-1,4-dihydropyridine-3,5-dicarbaldehyde
CAS Registry NumberNot Available
SMILES
CC1C(C=O)=CNC=C1C=O
InChI Identifier
InChI=1S/C8H9NO2/c1-6-7(4-10)2-9-3-8(6)5-11/h2-6,9H,1H3
InChI KeyGHUJOXJDUAROKJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dihydropyridines. Dihydropyridines are compounds containing a dihydropyridine moiety, which is a semi-saturated pyridine derivative with two double bonds.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassHydropyridines
Direct ParentDihydropyridines
Alternative Parents
Substituents
  • Dihydropyridine
  • Vinylogous amide
  • Secondary aliphatic amine
  • Enamine
  • Secondary amine
  • Azacycle
  • Allylamine
  • Organic oxygen compound
  • Amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Aldehyde
  • Organic oxide
  • Organopnictogen compound
  • 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
logP0.02ALOGPS
logP-0.48ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.17 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity41.72 m³·mol⁻¹ChemAxon
Polarizability15.05 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]+133.91430932474
DeepCCS[M-H]-131.28930932474
DeepCCS[M-2H]-167.85930932474
DeepCCS[M+Na]+142.89630932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Methyl-1,4-dihydropyridine-3,5-dicarbaldehydeCC1C(C=O)=CNC=C1C=O2429.1Standard polar33892256
4-Methyl-1,4-dihydropyridine-3,5-dicarbaldehydeCC1C(C=O)=CNC=C1C=O1435.9Standard non polar33892256
4-Methyl-1,4-dihydropyridine-3,5-dicarbaldehydeCC1C(C=O)=CNC=C1C=O1669.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Methyl-1,4-dihydropyridine-3,5-dicarbaldehyde,1TMS,isomer #1CC1C(C=O)=CN([Si](C)(C)C)C=C1C=O1722.4Semi standard non polar33892256
4-Methyl-1,4-dihydropyridine-3,5-dicarbaldehyde,1TMS,isomer #1CC1C(C=O)=CN([Si](C)(C)C)C=C1C=O1476.6Standard non polar33892256
4-Methyl-1,4-dihydropyridine-3,5-dicarbaldehyde,1TMS,isomer #1CC1C(C=O)=CN([Si](C)(C)C)C=C1C=O2144.2Standard polar33892256
4-Methyl-1,4-dihydropyridine-3,5-dicarbaldehyde,1TBDMS,isomer #1CC1C(C=O)=CN([Si](C)(C)C(C)(C)C)C=C1C=O1948.8Semi standard non polar33892256
4-Methyl-1,4-dihydropyridine-3,5-dicarbaldehyde,1TBDMS,isomer #1CC1C(C=O)=CN([Si](C)(C)C(C)(C)C)C=C1C=O1733.4Standard non polar33892256
4-Methyl-1,4-dihydropyridine-3,5-dicarbaldehyde,1TBDMS,isomer #1CC1C(C=O)=CN([Si](C)(C)C(C)(C)C)C=C1C=O2328.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methyl-1,4-dihydropyridine-3,5-dicarbaldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fki-2900000000-ad72bf7e7a0e13fdf97d2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methyl-1,4-dihydropyridine-3,5-dicarbaldehyde GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart 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 NMR13C NMR Spectrum (1D, 1000 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, 200 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 NMR1H NMR Spectrum (1D, 300 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 NMR13C NMR Spectrum (1D, 400 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, 500 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, 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 NMR1H NMR Spectrum (1D, 700 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 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 NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C 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 ID11514967
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12502198
PDB IDNot Available
ChEBI ID75949
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 ]