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Showing metabocard for 1,N6-Ethenoadenine (HMDB0244259)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:25:49 UTC
Update Date2021-09-26 22:51:53 UTC
HMDB IDHMDB0244259
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,N6-Ethenoadenine
Description1,N6-Ethenoadenine, also known as epsilona nucleobase, belongs to the class of organic compounds known as purines and purine derivatives. These are aromatic heterocyclic compounds containing a purine moiety, which is formed a pyrimidine-ring ring fused to an imidazole ring. Based on a literature review a significant number of articles have been published on 1,N6-Ethenoadenine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,n6-ethenoadenine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,N6-Ethenoadenine 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 HMDB0244259 (1,N6-Ethenoadenine)


  Mrv0541 05041403162D          

 12 14  0  0  0  0            999 V2000
   -0.5344    1.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482    1.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9020    1.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713    0.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963    1.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088    0.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713    1.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2193    2.2094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1483    2.2094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158    1.0534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963    0.1674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3588    0.8818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  2  0  0  0  0
  9  5  1  0  0  0  0
 10  3  1  0  0  0  0
 10  6  1  0  0  0  0
 11  4  2  0  0  0  0
 11  6  1  0  0  0  0
 12  2  1  0  0  0  0
 12  4  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
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3D MOL for HMDB0244259 (1,N6-Ethenoadenine)

HMDB0244259
     RDKit          3D
1,N6-Ethenoadenine
 17 19  0  0  0  0  0  0  0  0999 V2000
   -2.7997    0.9859    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -0.3756   -0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2685   -0.5516   -0.0768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5572   -1.6999   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7847   -1.6587   -0.1097 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4523   -0.5139    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7633   -0.2477    0.1696 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882    1.0810    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6419    1.6252    0.3469 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197    0.6537    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6645    0.6182    0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924    1.5890    0.1753 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7446    1.5237    0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3584   -1.1086   -0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0582   -2.6617   -0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5835   -0.8919    0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8112    1.6329    0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  1  1  0
 11  3  1  0
 10  6  2  0
  1 13  1  0
  2 14  1  0
  4 15  1  0
  7 16  1  0
  8 17  1  0
M  END
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3D SDF for HMDB0244259 (1,N6-Ethenoadenine)


  Mrv0541 05041403162D          

 12 14  0  0  0  0            999 V2000
   -0.5344    1.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482    1.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9020    1.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713    0.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963    1.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088    0.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713    1.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2193    2.2094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1483    2.2094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158    1.0534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963    0.1674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3588    0.8818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  2  0  0  0  0
  9  5  1  0  0  0  0
 10  3  1  0  0  0  0
 10  6  1  0  0  0  0
 11  4  2  0  0  0  0
 11  6  1  0  0  0  0
 12  2  1  0  0  0  0
 12  4  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244259

> <DATABASE_NAME>
hmdb

> <SMILES>
N1C=NC2=C1N=CN1C=CN=C21

> <INCHI_IDENTIFIER>
InChI=1S/C7H5N5/c1-2-12-4-11-6-5(7(12)8-1)9-3-10-6/h1-4H,(H,9,10)

> <INCHI_KEY>
OGVOXGPIHFKUGM-UHFFFAOYSA-N

> <FORMULA>
C7H5N5

> <MOLECULAR_WEIGHT>
159.1481

> <EXACT_MASS>
159.054495185

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.086334251357687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3H-imidazo[2,1-f]purine

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
-0.7850844733333332

> <ALOGPS_LOGS>
-0.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.053035409409842

> <JCHEM_PKA_STRONGEST_BASIC>
4.973740204024492

> <JCHEM_POLAR_SURFACE_AREA>
58.870000000000005

> <JCHEM_REFRACTIVITY>
42.99549999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3H-imidazo[2,1-i]purine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0244259 (1,N6-Ethenoadenine)

HMDB0244259
     RDKit          3D
1,N6-Ethenoadenine
 17 19  0  0  0  0  0  0  0  0999 V2000
   -2.7997    0.9859    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -0.3756   -0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2685   -0.5516   -0.0768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5572   -1.6999   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7847   -1.6587   -0.1097 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4523   -0.5139    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7633   -0.2477    0.1696 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882    1.0810    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6419    1.6252    0.3469 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197    0.6537    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6645    0.6182    0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924    1.5890    0.1753 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7446    1.5237    0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3584   -1.1086   -0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0582   -2.6617   -0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5835   -0.8919    0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8112    1.6329    0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  1  1  0
 11  3  1  0
 10  6  2  0
  1 13  1  0
  2 14  1  0
  4 15  1  0
  7 16  1  0
  8 17  1  0
M  END
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PDB for HMDB0244259 (1,N6-Ethenoadenine)

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   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       0.000   0.000   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    2    8                                                       
CONECT    2    1   12                                                       
CONECT    3    9   10                                                       
CONECT    4   11   12                                                       
CONECT    5    6    7    9                                                  
CONECT    6    5   10   11                                                  
CONECT    7    5    8   12                                                  
CONECT    8    1    7                                                       
CONECT    9    3    5                                                       
CONECT   10    3    6                                                       
CONECT   11    4    6                                                       
CONECT   12    2    4    7                                                  
MASTER        0    0    0    0    0    0    0    0   12    0   28    0
END
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3D PDB for HMDB0244259 (1,N6-Ethenoadenine)

COMPND    HMDB0244259
HETATM    1  C1  UNL     1      -2.800   0.986   0.037  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.601  -0.376  -0.124  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.269  -0.552  -0.077  1.00  0.00           N  
HETATM    4  C3  UNL     1      -0.557  -1.700  -0.184  1.00  0.00           C  
HETATM    5  N2  UNL     1       0.785  -1.659  -0.110  1.00  0.00           N  
HETATM    6  C4  UNL     1       1.452  -0.514   0.069  1.00  0.00           C  
HETATM    7  N3  UNL     1       2.763  -0.248   0.170  1.00  0.00           N  
HETATM    8  C5  UNL     1       2.888   1.081   0.343  1.00  0.00           C  
HETATM    9  N4  UNL     1       1.642   1.625   0.347  1.00  0.00           N  
HETATM   10  C6  UNL     1       0.720   0.654   0.177  1.00  0.00           C  
HETATM   11  C7  UNL     1      -0.664   0.618   0.101  1.00  0.00           C  
HETATM   12  N5  UNL     1      -1.592   1.589   0.175  1.00  0.00           N  
HETATM   13  H1  UNL     1      -3.745   1.524   0.056  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.358  -1.109  -0.255  1.00  0.00           H  
HETATM   15  H3  UNL     1      -1.058  -2.662  -0.331  1.00  0.00           H  
HETATM   16  H4  UNL     1       3.584  -0.892   0.131  1.00  0.00           H  
HETATM   17  H5  UNL     1       3.811   1.633   0.460  1.00  0.00           H  
CONECT    1    2    2   12   13
CONECT    2    3   14
CONECT    3    4   11
CONECT    4    5    5   15
CONECT    5    6
CONECT    6    7   10   10
CONECT    7    8   16
CONECT    8    9    9   17
CONECT    9   10
CONECT   10   11
CONECT   11   12   12
END
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SMILES for HMDB0244259 (1,N6-Ethenoadenine)

N1C=NC2=C1N=CN1C=CN=C21
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INCHI for HMDB0244259 (1,N6-Ethenoadenine)

InChI=1S/C7H5N5/c1-2-12-4-11-6-5(7(12)8-1)9-3-10-6/h1-4H,(H,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,N(6)-EthenoadenineChEBI
EthenoadenineChEBI
EpsilonA nucleobaseHMDB
Chemical FormulaC7H5N5
Average Molecular Weight159.1481
Monoisotopic Molecular Weight159.054495185
IUPAC Name3H-imidazo[2,1-f]purine
Traditional Name3H-imidazo[2,1-i]purine
CAS Registry NumberNot Available
SMILES
N1C=NC2=C1N=CN1C=CN=C21
InChI Identifier
InChI=1S/C7H5N5/c1-2-12-4-11-6-5(7(12)8-1)9-3-10-6/h1-4H,(H,9,10)
InChI KeyOGVOXGPIHFKUGM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as purines and purine derivatives. These are aromatic heterocyclic compounds containing a purine moiety, which is formed a pyrimidine-ring ring fused to an imidazole ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassImidazopyrimidines
Sub ClassPurines and purine derivatives
Direct ParentPurines and purine derivatives
Alternative Parents
Substituents
  • Purine
  • Pyrimidine
  • N-substituted imidazole
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP0.11ALOGPS
logP-0.79ChemAxon
logS-0.83ALOGPS
pKa (Strongest Acidic)9.05ChemAxon
pKa (Strongest Basic)4.97ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area58.87 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity43 m³·mol⁻¹ChemAxon
Polarizability15.09 ųChemAxon
Number of Rings3ChemAxon
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-2H]-159.28930932474
DeepCCS[M+Na]+134.72530932474
AllCCS[M+H]+133.732859911
AllCCS[M+H-H2O]+129.032859911
AllCCS[M+NH4]+138.032859911
AllCCS[M+Na]+139.332859911
AllCCS[M-H]-130.732859911
AllCCS[M+Na-2H]-131.032859911
AllCCS[M+HCOO]-131.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,N6-EthenoadenineN1C=NC2=C1N=CN1C=CN=C212323.8Standard polar33892256
1,N6-EthenoadenineN1C=NC2=C1N=CN1C=CN=C212037.2Standard non polar33892256
1,N6-EthenoadenineN1C=NC2=C1N=CN1C=CN=C212101.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1,N6-Ethenoadenine,1TMS,isomer #1C[Si](C)(C)N1C=NC2=C1N=CN1C=CN=C212073.6Semi standard non polar33892256
1,N6-Ethenoadenine,1TMS,isomer #1C[Si](C)(C)N1C=NC2=C1N=CN1C=CN=C212141.2Standard non polar33892256
1,N6-Ethenoadenine,1TMS,isomer #1C[Si](C)(C)N1C=NC2=C1N=CN1C=CN=C212912.3Standard polar33892256
1,N6-Ethenoadenine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C=NC2=C1N=CN1C=CN=C212370.3Semi standard non polar33892256
1,N6-Ethenoadenine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C=NC2=C1N=CN1C=CN=C212306.8Standard non polar33892256
1,N6-Ethenoadenine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C=NC2=C1N=CN1C=CN=C212935.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,N6-Ethenoadenine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a59-4900000000-f34932d6713bc9063c882017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,N6-Ethenoadenine 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 - 1,N6-Ethenoadenine 10V, Positive-QTOFsplash10-03di-0900000000-44c6d34469e88df314242017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,N6-Ethenoadenine 20V, Positive-QTOFsplash10-03di-0900000000-e58bb86b6e27ba0581272017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,N6-Ethenoadenine 40V, Positive-QTOFsplash10-03e9-0900000000-d03fab948d8fc3adc0e72017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,N6-Ethenoadenine 10V, Negative-QTOFsplash10-0a4i-0900000000-28d4447504881e05f3ca2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,N6-Ethenoadenine 20V, Negative-QTOFsplash10-0a4i-0900000000-aae7a856947608bc06482017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,N6-Ethenoadenine 40V, Negative-QTOFsplash10-0a59-0900000000-e19a4a8343e241042d9b2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,N6-Ethenoadenine 10V, Positive-QTOFsplash10-03di-0900000000-491bffd5eb2009008d642021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,N6-Ethenoadenine 20V, Positive-QTOFsplash10-03di-0900000000-491bffd5eb2009008d642021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,N6-Ethenoadenine 40V, Positive-QTOFsplash10-03di-0900000000-7bb4cbdfce0c98622d492021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,N6-Ethenoadenine 10V, Negative-QTOFsplash10-0a4i-0900000000-e0444f105dd28297e2dc2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,N6-Ethenoadenine 20V, Negative-QTOFsplash10-0a4i-0900000000-e0444f105dd28297e2dc2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,N6-Ethenoadenine 40V, Negative-QTOFsplash10-0a59-0900000000-176f301bab38a42138292021-10-12Wishart 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 IDDB01952
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID94742
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound104994
PDB IDNot Available
ChEBI ID29146
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 ]