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Showing metabocard for bemegride (HMDB0248936)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 03:24:03 UTC
Update Date2021-09-26 22:59:29 UTC
HMDB IDHMDB0248936
Secondary Accession NumbersNone
Metabolite Identification
Common Namebemegride
Descriptionbemegride, also known as megibal or methetharimide, belongs to the class of organic compounds known as piperidinediones. Piperidinediones are compounds containing a piperidine ring which bears two ketones. Based on a literature review very few articles have been published on bemegride. This compound has been identified in human blood as reported by (PMID: 31557052 ). Bemegride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically bemegride 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 HMDB0248936 (bemegride)


  Mrv1572004221604412D          

 11 11  0  0  0  0            999 V2000
    0.9626    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    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
    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
    1.4289    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 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
M  END
Download

3D MOL for HMDB0248936 (bemegride)

HMDB0248936
     RDKit          3D
bemegride
 24 24  0  0  0  0  0  0  0  0999 V2000
   -2.6581   -0.1508   -0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3542   -0.8730   -0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1874   -0.0544   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339    0.4832    1.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2122    1.0313   -0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4112    1.7024   -0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5716    2.9397   -0.5581 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901    0.9605    0.2990 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2177   -0.3012    0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1548   -1.0538    1.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0036   -1.0106    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5963    0.9314   -0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1898   -0.3185   -1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3582   -0.5400    0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1667   -1.3147   -1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370   -1.7357    0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6012   -0.3851    2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4641    1.0698    1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3458    1.1290    1.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395    1.7928   -1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525    0.5237   -1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063   -1.5679    0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682   -1.9000    0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160   -1.3581   -0.9892 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
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11  3  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  4 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
M  END
Download

3D SDF for HMDB0248936 (bemegride)


  Mrv1572004221604412D          

 11 11  0  0  0  0            999 V2000
    0.9626    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    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
    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
    1.4289    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 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248936

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1(C)CC(O)=NC(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H13NO2/c1-3-8(2)4-6(10)9-7(11)5-8/h3-5H2,1-2H3,(H,9,10,11)

> <INCHI_KEY>
ORRZGUBHBVWWOP-UHFFFAOYSA-N

> <FORMULA>
C8H13NO2

> <MOLECULAR_WEIGHT>
155.197

> <EXACT_MASS>
155.094628663

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.336999054596536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-ethyl-6-hydroxy-4-methyl-2,3,4,5-tetrahydropyridin-2-one

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
0.8502327896666664

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6423161759721534

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2820770657931164

> <JCHEM_POLAR_SURFACE_AREA>
49.660000000000004

> <JCHEM_REFRACTIVITY>
40.828799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bemegride

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0248936 (bemegride)

HMDB0248936
     RDKit          3D
bemegride
 24 24  0  0  0  0  0  0  0  0999 V2000
   -2.6581   -0.1508   -0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3542   -0.8730   -0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1874   -0.0544   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339    0.4832    1.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2122    1.0313   -0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4112    1.7024   -0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5716    2.9397   -0.5581 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901    0.9605    0.2990 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2177   -0.3012    0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1548   -1.0538    1.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0036   -1.0106    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5963    0.9314   -0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1898   -0.3185   -1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3582   -0.5400    0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1667   -1.3147   -1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370   -1.7357    0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6012   -0.3851    2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4641    1.0698    1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3458    1.1290    1.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395    1.7928   -1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525    0.5237   -1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063   -1.5679    0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682   -1.9000    0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160   -1.3581   -0.9892 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
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11  3  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  4 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
M  END
Download

PDB for HMDB0248936 (bemegride)

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       1.797   4.937   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   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  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    8                                                            
CONECT    3    1    8                                                       
CONECT    4    6    8                                                       
CONECT    5    7    8                                                       
CONECT    6    4    9   10                                                  
CONECT    7    5    9   11                                                  
CONECT    8    2    3    4    5                                             
CONECT    9    6    7                                                       
CONECT   10    6                                                            
CONECT   11    7                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0248936 (bemegride)

COMPND    HMDB0248936
HETATM    1  C1  UNL     1      -2.658  -0.151  -0.526  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.354  -0.873  -0.470  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.187  -0.054  -0.029  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.434   0.483   1.365  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.212   1.031  -0.980  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.411   1.702  -0.413  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.572   2.940  -0.558  1.00  0.00           O  
HETATM    8  N1  UNL     1       2.390   0.960   0.299  1.00  0.00           N  
HETATM    9  C7  UNL     1       2.218  -0.301   0.520  1.00  0.00           C  
HETATM   10  O2  UNL     1       3.155  -1.054   1.212  1.00  0.00           O  
HETATM   11  C8  UNL     1       1.004  -1.011   0.043  1.00  0.00           C  
HETATM   12  H1  UNL     1      -2.596   0.931  -0.385  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.190  -0.319  -1.502  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.358  -0.540   0.251  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.167  -1.315  -1.475  1.00  0.00           H  
HETATM   16  H5  UNL     1      -1.437  -1.736   0.226  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.601  -0.385   2.033  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.464   1.070   1.706  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.346   1.129   1.341  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.539   1.793  -1.155  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.552   0.524  -1.924  1.00  0.00           H  
HETATM   22  H11 UNL     1       3.906  -1.568   0.757  1.00  0.00           H  
HETATM   23  H12 UNL     1       0.768  -1.900   0.653  1.00  0.00           H  
HETATM   24  H13 UNL     1       1.216  -1.358  -0.989  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4    5   11
CONECT    4   17   18   19
CONECT    5    6   20   21
CONECT    6    7    7    8
CONECT    8    9    9
CONECT    9   10   11
CONECT   10   22
CONECT   11   23   24
END
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SMILES for HMDB0248936 (bemegride)

CCC1(C)CC(O)=NC(=O)C1
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INCHI for HMDB0248936 (bemegride)

InChI=1S/C8H13NO2/c1-3-8(2)4-6(10)9-7(11)5-8/h3-5H2,1-2H3,(H,9,10,11)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
MegibalKegg
EthylmethylglutarimideHMDB
MethetharimideHMDB
MegimideHMDB
Chemical FormulaC8H13NO2
Average Molecular Weight155.197
Monoisotopic Molecular Weight155.094628663
IUPAC Name4-ethyl-6-hydroxy-4-methyl-2,3,4,5-tetrahydropyridin-2-one
Traditional Namebemegride
CAS Registry NumberNot Available
SMILES
CCC1(C)CC(O)=NC(=O)C1
InChI Identifier
InChI=1S/C8H13NO2/c1-3-8(2)4-6(10)9-7(11)5-8/h3-5H2,1-2H3,(H,9,10,11)
InChI KeyORRZGUBHBVWWOP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as piperidinediones. Piperidinediones are compounds containing a piperidine ring which bears two ketones.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPiperidines
Sub ClassPiperidinones
Direct ParentPiperidinediones
Alternative Parents
Substituents
  • Piperidinedione
  • Delta-lactam
  • Carboxylic acid imide
  • Dicarboximide
  • Carboxylic acid imide, n-unsubstituted
  • Lactam
  • Carboxylic acid derivative
  • Azacycle
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
logP0.86ALOGPS
logP0.85ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)3.64ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area49.66 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.83 m³·mol⁻¹ChemAxon
Polarizability16.34 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]+139.81930932474
DeepCCS[M-H]-136.06430932474
DeepCCS[M-2H]-173.63430932474
DeepCCS[M+Na]+148.99430932474
AllCCS[M+H]+133.232859911
AllCCS[M+H-H2O]+128.832859911
AllCCS[M+NH4]+137.332859911
AllCCS[M+Na]+138.532859911
AllCCS[M-H]-134.032859911
AllCCS[M+Na-2H]-135.532859911
AllCCS[M+HCOO]-137.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
bemegrideCCC1(C)CC(O)=NC(=O)C12272.3Standard polar33892256
bemegrideCCC1(C)CC(O)=NC(=O)C11341.6Standard non polar33892256
bemegrideCCC1(C)CC(O)=NC(=O)C11355.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - bemegride GC-MS (Non-derivatized) - 70eV, Positivesplash10-05ru-9300000000-45fadde6cfeefaf7b3b92021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - bemegride GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - bemegride GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - bemegride GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - bemegride 10V, Positive-QTOFsplash10-0a4i-0900000000-bdfc5e89c923d07395892016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - bemegride 20V, Positive-QTOFsplash10-0a4r-2900000000-c87c0c2c8eb9ce331f182016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - bemegride 40V, Positive-QTOFsplash10-014u-9100000000-403dedae8e73483511af2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - bemegride 10V, Negative-QTOFsplash10-0udi-0900000000-79e2688bd63319a4c4572016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - bemegride 20V, Negative-QTOFsplash10-0udi-0900000000-e3a1aeb28e8ce8513bf92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - bemegride 40V, Negative-QTOFsplash10-000x-9200000000-829f535db7271a277d912016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - bemegride 10V, Positive-QTOFsplash10-0a4i-0900000000-cba5a1499a99e602f1b12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - bemegride 20V, Positive-QTOFsplash10-0a4i-4900000000-facfaa12d65cb32f7d882021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - bemegride 40V, Positive-QTOFsplash10-0903-9400000000-07d572a9c72bce1f8c062021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - bemegride 10V, Negative-QTOFsplash10-0udi-0900000000-0e2be5aaf4b8d46e1cce2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - bemegride 20V, Negative-QTOFsplash10-0udl-5900000000-11efcd63651e90eb82782021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - bemegride 40V, Negative-QTOFsplash10-0006-9800000000-53121782a2efa440c64b2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 IDDB13740
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID2220
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBemegride
METLIN IDNot Available
PubChem CompoundNot Available
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 ]