Hmdb loader

Showing metabocard for N-(2-Pyrimidinyl)formamide (HMDB0252442)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 10:19:48 UTC
Update Date2021-09-26 23:05:01 UTC
HMDB IDHMDB0252442
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-(2-Pyrimidinyl)formamide
DescriptionN-(2-Pyrimidinyl)formamide belongs to the class of organic compounds known as n-arylamides. These are organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group and R'= aryl group. Based on a literature review very few articles have been published on N-(2-Pyrimidinyl)formamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(2-pyrimidinyl)formamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(2-Pyrimidinyl)formamide 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 HMDB0252442 (N-(2-Pyrimidinyl)formamide)


  Mrv1652309112112202D          

  9  9  0  0  0  0            999 V2000
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 N   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 N   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    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
Download

3D MOL for HMDB0252442 (N-(2-Pyrimidinyl)formamide)

HMDB0252442
     RDKit          3D
N-(2-Pyrimidinyl)formamide
 14 14  0  0  0  0  0  0  0  0999 V2000
    3.7761    0.5801   -1.1231 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6695    0.1894   -0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4697    0.9191   -0.8179 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699    0.3896   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651   -0.7870    0.3757 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8442   -1.3163    0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0343   -0.6052    0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0550    0.6029    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974    1.0557   -0.3885 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6591   -0.7518   -0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    1.8359   -1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7960   -2.2676    1.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499   -1.0026    1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9749    1.1578   -0.0019 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  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  2 10  1  0
  3 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
M  END
Download

3D SDF for HMDB0252442 (N-(2-Pyrimidinyl)formamide)


  Mrv1652309112112202D          

  9  9  0  0  0  0            999 V2000
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 N   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 N   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    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252442

> <DATABASE_NAME>
hmdb

> <SMILES>
O=CNC1=NC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H5N3O/c9-4-8-5-6-2-1-3-7-5/h1-4H,(H,6,7,8,9)

> <INCHI_KEY>
ANCSTOBSCOWSPF-UHFFFAOYSA-N

> <FORMULA>
C5H5N3O

> <MOLECULAR_WEIGHT>
123.115

> <EXACT_MASS>
123.043261793

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
11.297241633017059

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(pyrimidin-2-yl)formamide

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
-0.08246686266666667

> <ALOGPS_LOGS>
-1.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.195806907904217

> <JCHEM_PKA_STRONGEST_BASIC>
0.8339900037716499

> <JCHEM_POLAR_SURFACE_AREA>
54.88

> <JCHEM_REFRACTIVITY>
33.0408

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(pyrimidin-2-yl)formamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0252442 (N-(2-Pyrimidinyl)formamide)

HMDB0252442
     RDKit          3D
N-(2-Pyrimidinyl)formamide
 14 14  0  0  0  0  0  0  0  0999 V2000
    3.7761    0.5801   -1.1231 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6695    0.1894   -0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4697    0.9191   -0.8179 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699    0.3896   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651   -0.7870    0.3757 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8442   -1.3163    0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0343   -0.6052    0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0550    0.6029    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974    1.0557   -0.3885 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6591   -0.7518   -0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    1.8359   -1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7960   -2.2676    1.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499   -1.0026    1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9749    1.1578   -0.0019 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  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  2 10  1  0
  3 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
M  END
Download

PDB for HMDB0252442 (N-(2-Pyrimidinyl)formamide)

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  -0.770   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  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
Download

3D PDB for HMDB0252442 (N-(2-Pyrimidinyl)formamide)

COMPND    HMDB0252442
HETATM    1  O1  UNL     1       3.776   0.580  -1.123  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.670   0.189  -0.673  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.470   0.919  -0.818  1.00  0.00           N  
HETATM    4  C2  UNL     1       0.270   0.390  -0.271  1.00  0.00           C  
HETATM    5  N2  UNL     1       0.265  -0.787   0.376  1.00  0.00           N  
HETATM    6  C3  UNL     1      -0.844  -1.316   0.903  1.00  0.00           C  
HETATM    7  C4  UNL     1      -2.034  -0.605   0.766  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.055   0.603   0.107  1.00  0.00           C  
HETATM    9  N3  UNL     1      -0.897   1.056  -0.388  1.00  0.00           N  
HETATM   10  H1  UNL     1       2.659  -0.752  -0.154  1.00  0.00           H  
HETATM   11  H2  UNL     1       1.442   1.836  -1.315  1.00  0.00           H  
HETATM   12  H3  UNL     1      -0.796  -2.268   1.415  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.950  -1.003   1.179  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.975   1.158  -0.002  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   10
CONECT    3    4   11
CONECT    4    5    5    9
CONECT    5    6
CONECT    6    7    7   12
CONECT    7    8   13
CONECT    8    9    9   14
END
Download

SMILES for HMDB0252442 (N-(2-Pyrimidinyl)formamide)

O=CNC1=NC=CC=N1
Download

INCHI for HMDB0252442 (N-(2-Pyrimidinyl)formamide)

InChI=1S/C5H5N3O/c9-4-8-5-6-2-1-3-7-5/h1-4H,(H,6,7,8,9)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC5H5N3O
Average Molecular Weight123.115
Monoisotopic Molecular Weight123.043261793
IUPAC NameN-(pyrimidin-2-yl)formamide
Traditional NameN-(pyrimidin-2-yl)formamide
CAS Registry NumberNot Available
SMILES
O=CNC1=NC=CC=N1
InChI Identifier
InChI=1S/C5H5N3O/c9-4-8-5-6-2-1-3-7-5/h1-4H,(H,6,7,8,9)
InChI KeyANCSTOBSCOWSPF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-arylamides. These are organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group and R'= aryl group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassN-arylamides
Direct ParentN-arylamides
Alternative Parents
Substituents
  • N-arylamide
  • Pyrimidine
  • Heteroaromatic compound
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • 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
logP-0.15ALOGPS
logP-0.082ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)12.2ChemAxon
pKa (Strongest Basic)0.83ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.88 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity33.04 m³·mol⁻¹ChemAxon
Polarizability11.3 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]+125.39830932474
DeepCCS[M-H]-122.52530932474
DeepCCS[M-2H]-158.99630932474
DeepCCS[M+Na]+133.95430932474
AllCCS[M+H]+126.932859911
AllCCS[M+H-H2O]+122.132859911
AllCCS[M+NH4]+131.332859911
AllCCS[M+Na]+132.632859911
AllCCS[M-H]-122.632859911
AllCCS[M+Na-2H]-124.732859911
AllCCS[M+HCOO]-127.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20228.7652 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.96 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid677.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid321.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid68.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid197.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid52.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid256.2 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 Acid343.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)222.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid591.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid42.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid731.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid199.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid223.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate573.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA254.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water289.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-(2-Pyrimidinyl)formamideO=CNC1=NC=CC=N12082.8Standard polar33892256
N-(2-Pyrimidinyl)formamideO=CNC1=NC=CC=N11258.4Standard non polar33892256
N-(2-Pyrimidinyl)formamideO=CNC1=NC=CC=N11246.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-(2-Pyrimidinyl)formamide,1TMS,isomer #1C[Si](C)(C)N(C=O)C1=NC=CC=N11335.1Semi standard non polar33892256
N-(2-Pyrimidinyl)formamide,1TMS,isomer #1C[Si](C)(C)N(C=O)C1=NC=CC=N11335.4Standard non polar33892256
N-(2-Pyrimidinyl)formamide,1TMS,isomer #1C[Si](C)(C)N(C=O)C1=NC=CC=N11981.2Standard polar33892256
N-(2-Pyrimidinyl)formamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C=O)C1=NC=CC=N11504.1Semi standard non polar33892256
N-(2-Pyrimidinyl)formamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C=O)C1=NC=CC=N11499.9Standard non polar33892256
N-(2-Pyrimidinyl)formamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C=O)C1=NC=CC=N12152.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-(2-Pyrimidinyl)formamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dj-9300000000-972970e444f23115015c2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-(2-Pyrimidinyl)formamide 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 - N-(2-Pyrimidinyl)formamide 10V, Positive-QTOFsplash10-006t-9600000000-635925497c7822d7dad12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(2-Pyrimidinyl)formamide 20V, Positive-QTOFsplash10-0002-9200000000-36a65b333812f15fc08d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(2-Pyrimidinyl)formamide 40V, Positive-QTOFsplash10-0f76-9000000000-44aea1f8904b0c8423352021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(2-Pyrimidinyl)formamide 10V, Negative-QTOFsplash10-00di-2900000000-cc647f853aa1d14406ed2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(2-Pyrimidinyl)formamide 20V, Negative-QTOFsplash10-0006-9100000000-1fda82b460b83d95ff962021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(2-Pyrimidinyl)formamide 40V, Negative-QTOFsplash10-0006-9000000000-602a82b4dcfe7f818c0b2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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 NMR13C NMR Spectrum (1D, 1000 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, 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 NMR13C NMR Spectrum (1D, 400 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 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 NMR1H NMR Spectrum (1D, 700 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, 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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID224096
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound255580
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 ]