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Showing metabocard for 2-Amino-1,3,4-thiadiazole (HMDB0244972)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:05:23 UTC
Update Date2021-09-26 22:53:06 UTC
HMDB IDHMDB0244972
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Amino-1,3,4-thiadiazole
Description2-Amino-1,3,4-thiadiazole, also known as aminothiadiazole, belongs to the class of organic compounds known as 2-amino-1,3,4-thiadiazoles. These are thiadiazoles with an amino group attached to the 2-position of a 1,3,4-thiadiazole ring. Based on a literature review very few articles have been published on 2-Amino-1,3,4-thiadiazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-amino-1,3,4-thiadiazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Amino-1,3,4-thiadiazole 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 HMDB0244972 (2-Amino-1,3,4-thiadiazole)


  Mrv1652309112100052D          

  6  6  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -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    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 S   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
  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
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
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3D MOL for HMDB0244972 (2-Amino-1,3,4-thiadiazole)

HMDB0244972
     RDKit          3D
2-Amino-1,3,4-thiadiazole
  9  9  0  0  0  0  0  0  0  0999 V2000
   -1.9599    0.0368   -0.3411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5369   -0.0350   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2310   -1.1087    0.0506 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4715   -0.9694    0.2290 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0153    0.2416    0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402    1.2191   -0.0161 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4088   -0.3142   -1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5376    0.4620    0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852    0.4679    0.3921 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  2  1  0
  1  7  1  0
  1  8  1  0
  5  9  1  0
M  END
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3D SDF for HMDB0244972 (2-Amino-1,3,4-thiadiazole)


  Mrv1652309112100052D          

  6  6  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -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    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 S   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
  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
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244972

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NN=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C2H3N3S/c3-2-5-4-1-6-2/h1H,(H2,3,5)

> <INCHI_KEY>
QUKGLNCXGVWCJX-UHFFFAOYSA-N

> <FORMULA>
C2H3N3S

> <MOLECULAR_WEIGHT>
101.13

> <EXACT_MASS>
101.004768283

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
8.696902302624576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,4-thiadiazol-2-amine

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
-0.39638405

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.255750419807264

> <JCHEM_PKA_STRONGEST_BASIC>
0.7389950429688945

> <JCHEM_POLAR_SURFACE_AREA>
51.8

> <JCHEM_REFRACTIVITY>
25.5629

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-1,3,4-thiadiazole

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0244972 (2-Amino-1,3,4-thiadiazole)

HMDB0244972
     RDKit          3D
2-Amino-1,3,4-thiadiazole
  9  9  0  0  0  0  0  0  0  0999 V2000
   -1.9599    0.0368   -0.3411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5369   -0.0350   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2310   -1.1087    0.0506 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4715   -0.9694    0.2290 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0153    0.2416    0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402    1.2191   -0.0161 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4088   -0.3142   -1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5376    0.4620    0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852    0.4679    0.3921 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  2  1  0
  1  7  1  0
  1  8  1  0
  5  9  1  0
M  END
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PDB for HMDB0244972 (2-Amino-1,3,4-thiadiazole)

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       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.290  -0.290   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0       2.306   1.175   0.000  0.00  0.00           S+0
HETATM    6  N   UNK     0       1.060   3.620   0.000  0.00  0.00           N+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END
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3D PDB for HMDB0244972 (2-Amino-1,3,4-thiadiazole)

COMPND    HMDB0244972
HETATM    1  N1  UNL     1      -1.960   0.037  -0.341  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.537  -0.035  -0.124  1.00  0.00           C  
HETATM    3  N2  UNL     1       0.231  -1.109   0.051  1.00  0.00           N  
HETATM    4  N3  UNL     1       1.472  -0.969   0.229  1.00  0.00           N  
HETATM    5  C2  UNL     1       2.015   0.242   0.244  1.00  0.00           C  
HETATM    6  S1  UNL     1       0.640   1.219  -0.016  1.00  0.00           S  
HETATM    7  H1  UNL     1      -2.409  -0.314  -1.204  1.00  0.00           H  
HETATM    8  H2  UNL     1      -2.538   0.462   0.413  1.00  0.00           H  
HETATM    9  H3  UNL     1       3.085   0.468   0.392  1.00  0.00           H  
CONECT    1    2    7    8
CONECT    2    3    3    6
CONECT    3    4
CONECT    4    5    5
CONECT    5    6    9
END
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SMILES for HMDB0244972 (2-Amino-1,3,4-thiadiazole)

NC1=NN=CS1
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INCHI for HMDB0244972 (2-Amino-1,3,4-thiadiazole)

InChI=1S/C2H3N3S/c3-2-5-4-1-6-2/h1H,(H2,3,5)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Amino-1,3,4-thiadiazole monohydrochlorideHMDB
AminothiadiazoleHMDB
Chemical FormulaC2H3N3S
Average Molecular Weight101.13
Monoisotopic Molecular Weight101.004768283
IUPAC Name1,3,4-thiadiazol-2-amine
Traditional Name2-amino-1,3,4-thiadiazole
CAS Registry NumberNot Available
SMILES
NC1=NN=CS1
InChI Identifier
InChI=1S/C2H3N3S/c3-2-5-4-1-6-2/h1H,(H2,3,5)
InChI KeyQUKGLNCXGVWCJX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2-amino-1,3,4-thiadiazoles. These are thiadiazoles with an amino group attached to the 2-position of a 1,3,4-thiadiazole ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiadiazoles
Direct Parent2-amino-1,3,4-thiadiazoles
Alternative Parents
Substituents
  • 2-amino-1,3,4-thiadiazole
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Amine
  • 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-0.43ALOGPS
logP-0.4ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)14.26ChemAxon
pKa (Strongest Basic)0.74ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area51.8 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity25.56 m³·mol⁻¹ChemAxon
Polarizability8.7 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]+124.06330932474
DeepCCS[M-H]-122.13230932474
DeepCCS[M-2H]-157.62430932474
DeepCCS[M+Na]+131.73330932474
AllCCS[M+H]+123.732859911
AllCCS[M+H-H2O]+118.832859911
AllCCS[M+NH4]+128.332859911
AllCCS[M+Na]+129.632859911
AllCCS[M-H]-119.632859911
AllCCS[M+Na-2H]-123.532859911
AllCCS[M+HCOO]-127.832859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20228.7642 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.6 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid596.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid366.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid103.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid276.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid108.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid268.2 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 Acid358.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)639.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid592.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid49.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid726.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid237.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid305.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate648.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA363.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water313.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Amino-1,3,4-thiadiazoleNC1=NN=CS12109.5Standard polar33892256
2-Amino-1,3,4-thiadiazoleNC1=NN=CS11015.2Standard non polar33892256
2-Amino-1,3,4-thiadiazoleNC1=NN=CS11282.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Amino-1,3,4-thiadiazole,1TMS,isomer #1C[Si](C)(C)NC1=NN=CS11454.9Semi standard non polar33892256
2-Amino-1,3,4-thiadiazole,1TMS,isomer #1C[Si](C)(C)NC1=NN=CS11325.1Standard non polar33892256
2-Amino-1,3,4-thiadiazole,1TMS,isomer #1C[Si](C)(C)NC1=NN=CS12296.5Standard polar33892256
2-Amino-1,3,4-thiadiazole,2TMS,isomer #1C[Si](C)(C)N(C1=NN=CS1)[Si](C)(C)C1374.4Semi standard non polar33892256
2-Amino-1,3,4-thiadiazole,2TMS,isomer #1C[Si](C)(C)N(C1=NN=CS1)[Si](C)(C)C1511.2Standard non polar33892256
2-Amino-1,3,4-thiadiazole,2TMS,isomer #1C[Si](C)(C)N(C1=NN=CS1)[Si](C)(C)C2006.2Standard polar33892256
2-Amino-1,3,4-thiadiazole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=NN=CS11653.3Semi standard non polar33892256
2-Amino-1,3,4-thiadiazole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=NN=CS11598.2Standard non polar33892256
2-Amino-1,3,4-thiadiazole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=NN=CS12502.2Standard polar33892256
2-Amino-1,3,4-thiadiazole,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=NN=CS1)[Si](C)(C)C(C)(C)C1795.0Semi standard non polar33892256
2-Amino-1,3,4-thiadiazole,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=NN=CS1)[Si](C)(C)C(C)(C)C1936.7Standard non polar33892256
2-Amino-1,3,4-thiadiazole,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=NN=CS1)[Si](C)(C)C(C)(C)C2108.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-1,3,4-thiadiazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-9400000000-bc43579ce43a2efb633b2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-1,3,4-thiadiazole 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-Amino-1,3,4-thiadiazole 10V, Positive-QTOFsplash10-0udi-0900000000-166ed6fad8c2668b64362021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-1,3,4-thiadiazole 20V, Positive-QTOFsplash10-0udi-5900000000-6532558a204af0eec7d72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-1,3,4-thiadiazole 40V, Positive-QTOFsplash10-0006-9000000000-da62063cffe0d5a42e0c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-1,3,4-thiadiazole 10V, Negative-QTOFsplash10-0002-9000000000-003fd1ab1415dffb82ce2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-1,3,4-thiadiazole 20V, Negative-QTOFsplash10-0aba-9000000000-0b4a45280a27c1ceab4e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-1,3,4-thiadiazole 40V, Negative-QTOFsplash10-0a4j-9000000000-481e3cbbe52a4d1f444e2021-10-12Wishart 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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID18755
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound19909
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 ]