Hmdb loader

Showing metabocard for 2-Methyl-5-nitroimidazole (HMDB0245223)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:18:54 UTC
Update Date2021-09-26 22:53:33 UTC
HMDB IDHMDB0245223
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Methyl-5-nitroimidazole
Description2-Methyl-5-nitroimidazole belongs to the class of organic compounds known as nitroimidazoles. Nitroimidazoles are compounds containing an imidazole ring which bears a nitro group. Based on a literature review very few articles have been published on 2-Methyl-5-nitroimidazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-methyl-5-nitroimidazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Methyl-5-nitroimidazole 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 HMDB0245223 (2-Methyl-5-nitroimidazole)


  Mrv1652306031608002D          

  9  9  0  0  0  0            999 V2000
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  2  0  0  0  0
M  END
Download

3D MOL for HMDB0245223 (2-Methyl-5-nitroimidazole)

HMDB0245223
     RDKit          3D
2-Methyl-5-nitroimidazole
 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4509    0.2708   -0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0127   -0.1076    0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5675   -1.1537    0.8165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7770   -1.1859    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2064   -0.1092    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5548    0.2246   -0.2761 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.4740   -0.4760    0.1778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8302    1.3159   -1.0522 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.0782    0.5084   -0.3748 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747    1.2460   -0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888    0.5015    0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0227   -0.5035   -0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4452   -1.8947    1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0515    1.3632   -0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  9 14  1  0
M  CHG  2   6   1   8  -1
M  END
Download

3D SDF for HMDB0245223 (2-Methyl-5-nitroimidazole)


  Mrv1652306031608002D          

  9  9  0  0  0  0            999 V2000
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245223

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NC=C(N1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H5N3O2/c1-3-5-2-4(6-3)7(8)9/h2H,1H3,(H,5,6)

> <INCHI_KEY>
FFYTTYVSDVWNMY-UHFFFAOYSA-N

> <FORMULA>
C4H5N3O2

> <MOLECULAR_WEIGHT>
127.103

> <EXACT_MASS>
127.038176413

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
11.18943029112727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-5-nitro-1H-imidazole

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
0.007115721666666775

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.429403395749984

> <JCHEM_PKA_STRONGEST_BASIC>
3.27492930902702

> <JCHEM_POLAR_SURFACE_AREA>
74.5

> <JCHEM_REFRACTIVITY>
30.0315

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-5-nitroimidazole

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0245223 (2-Methyl-5-nitroimidazole)

HMDB0245223
     RDKit          3D
2-Methyl-5-nitroimidazole
 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4509    0.2708   -0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0127   -0.1076    0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5675   -1.1537    0.8165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7770   -1.1859    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2064   -0.1092    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5548    0.2246   -0.2761 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.4740   -0.4760    0.1778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8302    1.3159   -1.0522 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.0782    0.5084   -0.3748 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747    1.2460   -0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888    0.5015    0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0227   -0.5035   -0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4452   -1.8947    1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0515    1.3632   -0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  9 14  1  0
M  CHG  2   6   1   8  -1
M  END
Download

PDB for HMDB0245223 (2-Methyl-5-nitroimidazole)

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       1.060   3.620   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.393   4.390   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4    5                                                       
CONECT    3    1    5    6                                                  
CONECT    4    2    6    7                                                  
CONECT    5    2    3                                                       
CONECT    6    3    4                                                       
CONECT    7    4    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
Download

3D PDB for HMDB0245223 (2-Methyl-5-nitroimidazole)

COMPND    HMDB0245223
HETATM    1  C1  UNL     1       2.451   0.271  -0.106  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.013  -0.108   0.101  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.567  -1.154   0.816  1.00  0.00           N  
HETATM    4  C3  UNL     1      -0.777  -1.186   0.785  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.206  -0.109   0.012  1.00  0.00           C  
HETATM    6  N2  UNL     1      -2.555   0.225  -0.276  1.00  0.00           N1+
HETATM    7  O1  UNL     1      -3.474  -0.476   0.178  1.00  0.00           O  
HETATM    8  O2  UNL     1      -2.830   1.316  -1.052  1.00  0.00           O1-
HETATM    9  N3  UNL     1      -0.078   0.508  -0.375  1.00  0.00           N  
HETATM   10  H1  UNL     1       2.475   1.246  -0.651  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.889   0.502   0.903  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.023  -0.503  -0.617  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.445  -1.895   1.254  1.00  0.00           H  
HETATM   14  H5  UNL     1      -0.052   1.363  -0.973  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    3    9
CONECT    3    4
CONECT    4    5    5   13
CONECT    5    6    9
CONECT    6    7    7    8
CONECT    9   14
END
Download

SMILES for HMDB0245223 (2-Methyl-5-nitroimidazole)

CC1=NC=C(N1)N(=O)=O
Download

INCHI for HMDB0245223 (2-Methyl-5-nitroimidazole)

InChI=1S/C4H5N3O2/c1-3-5-2-4(6-3)7(8)9/h2H,1H3,(H,5,6)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Methyl-4(or 5)-nitroimidazoleHMDB
2-Methyl-4-nitroimidazoleHMDB
Chemical FormulaC4H5N3O2
Average Molecular Weight127.103
Monoisotopic Molecular Weight127.038176413
IUPAC Name2-methyl-5-nitro-1H-imidazole
Traditional Name2-methyl-5-nitroimidazole
CAS Registry NumberNot Available
SMILES
CC1=NC=C(N1)N(=O)=O
InChI Identifier
InChI=1S/C4H5N3O2/c1-3-5-2-4(6-3)7(8)9/h2H,1H3,(H,5,6)
InChI KeyFFYTTYVSDVWNMY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitroimidazoles. Nitroimidazoles are compounds containing an imidazole ring which bears a nitro group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassImidazoles
Direct ParentNitroimidazoles
Alternative Parents
Substituents
  • Nitroaromatic compound
  • Nitroimidazole
  • Heteroaromatic compound
  • C-nitro compound
  • Organic nitro compound
  • Organic oxoazanium
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Azacycle
  • Organic 1,3-dipolar compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic zwitterion
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
logP0.37ALOGPS
logP0.0071ChemAxon
logS-0.87ALOGPS
pKa (Strongest Acidic)6.43ChemAxon
pKa (Strongest Basic)3.27ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area74.5 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity30.03 m³·mol⁻¹ChemAxon
Polarizability11.19 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]+120.91930932474
DeepCCS[M-H]-117.7830932474
DeepCCS[M-2H]-154.54130932474
DeepCCS[M+Na]+129.50830932474
AllCCS[M+H]+127.932859911
AllCCS[M+H-H2O]+123.332859911
AllCCS[M+NH4]+132.232859911
AllCCS[M+Na]+133.432859911
AllCCS[M-H]-121.732859911
AllCCS[M+Na-2H]-123.832859911
AllCCS[M+HCOO]-126.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202210.1334 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.36 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid878.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid366.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid97.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid243.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid71.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid307.0 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid333.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)509.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid711.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid86.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1037.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid261.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid246.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate591.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA275.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water371.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methyl-5-nitroimidazoleCC1=NC=C(N1)N(=O)=O1945.2Standard polar33892256
2-Methyl-5-nitroimidazoleCC1=NC=C(N1)N(=O)=O1228.0Standard non polar33892256
2-Methyl-5-nitroimidazoleCC1=NC=C(N1)N(=O)=O1513.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Methyl-5-nitroimidazole,1TMS,isomer #1CC1=NC=C([N+](=O)[O-])N1[Si](C)(C)C1396.7Semi standard non polar33892256
2-Methyl-5-nitroimidazole,1TMS,isomer #1CC1=NC=C([N+](=O)[O-])N1[Si](C)(C)C1402.4Standard non polar33892256
2-Methyl-5-nitroimidazole,1TMS,isomer #1CC1=NC=C([N+](=O)[O-])N1[Si](C)(C)C1818.0Standard polar33892256
2-Methyl-5-nitroimidazole,1TBDMS,isomer #1CC1=NC=C([N+](=O)[O-])N1[Si](C)(C)C(C)(C)C1633.6Semi standard non polar33892256
2-Methyl-5-nitroimidazole,1TBDMS,isomer #1CC1=NC=C([N+](=O)[O-])N1[Si](C)(C)C(C)(C)C1603.6Standard non polar33892256
2-Methyl-5-nitroimidazole,1TBDMS,isomer #1CC1=NC=C([N+](=O)[O-])N1[Si](C)(C)C(C)(C)C1892.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-5-nitroimidazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9300000000-e9d186b2db72648458d02021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-5-nitroimidazole 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 - 2-Methyl-5-nitroimidazole 10V, Positive-QTOFsplash10-004i-1900000000-49b596fc10713e1cfa7f2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-5-nitroimidazole 20V, Positive-QTOFsplash10-03di-3900000000-8f64ba94bfffadff99ea2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-5-nitroimidazole 40V, Positive-QTOFsplash10-0btc-9200000000-5ee595be549665ec250b2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-5-nitroimidazole 10V, Negative-QTOFsplash10-004i-0900000000-e21c24d646e912524e5f2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-5-nitroimidazole 20V, Negative-QTOFsplash10-004i-4900000000-4b902bb54560803f33102019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-5-nitroimidazole 40V, Negative-QTOFsplash10-0ffx-9100000000-973fd626a1b0b50b3e2d2019-02-23Wishart 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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID12236
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12760
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 ]