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Showing metabocard for s-Ethylisothiourea (HMDB0257399)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 18:20:18 UTC
Update Date2021-09-26 23:13:43 UTC
HMDB IDHMDB0257399
Secondary Accession NumbersNone
Metabolite Identification
Common Names-Ethylisothiourea
DescriptionS-Ethylisothiourea belongs to the class of organic compounds known as isothioureas. These are organic compounds containing the isothiourea group, with the general structure R1SC(=NR2)N(R3)R4 (R1,R2,R3,R4=H, alkyl, aryl). Based on a literature review very few articles have been published on S-Ethylisothiourea. This compound has been identified in human blood as reported by (PMID: 31557052 ). S-ethylisothiourea is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically s-Ethylisothiourea 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 HMDB0257399 (s-Ethylisothiourea)


  Mrv0541 02231216032D          

  6  5  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  END
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3D MOL for HMDB0257399 (s-Ethylisothiourea)

HMDB0257399
     RDKit          3D
s-Ethylisothiourea
 14 13  0  0  0  0  0  0  0  0999 V2000
   -1.7634   -0.1761    0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201    0.3279   -0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2019    1.2946   -0.8869 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6005    0.3194   -0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7472    0.8792   -0.3138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5420   -1.0808   -0.1276 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1840   -1.2066    0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5539    0.4611    0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622   -0.1780    1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2927   -0.4641   -1.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222    1.0380   -1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9632    1.8825   -0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8027   -1.3961    0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411   -1.7010   -0.8997 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
  4  5  2  3
  4  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
M  END
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3D SDF for HMDB0257399 (s-Ethylisothiourea)


  Mrv0541 02231216032D          

  6  5  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257399

> <DATABASE_NAME>
hmdb

> <SMILES>
CCSC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C3H8N2S/c1-2-6-3(4)5/h2H2,1H3,(H3,4,5)

> <INCHI_KEY>
VFIZBHJTOHUOEK-UHFFFAOYSA-N

> <FORMULA>
C3H8N2S

> <MOLECULAR_WEIGHT>
104.174

> <EXACT_MASS>
104.040818956

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
10.963902662736267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(ethylsulfanyl)methanimidamide

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
0.6664904853333334

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.591024980710396

> <JCHEM_POLAR_SURFACE_AREA>
49.870000000000005

> <JCHEM_REFRACTIVITY>
39.777100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethylisothiourea

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0257399 (s-Ethylisothiourea)

HMDB0257399
     RDKit          3D
s-Ethylisothiourea
 14 13  0  0  0  0  0  0  0  0999 V2000
   -1.7634   -0.1761    0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201    0.3279   -0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2019    1.2946   -0.8869 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6005    0.3194   -0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7472    0.8792   -0.3138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5420   -1.0808   -0.1276 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1840   -1.2066    0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5539    0.4611    0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622   -0.1780    1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2927   -0.4641   -1.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222    1.0380   -1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9632    1.8825   -0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8027   -1.3961    0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411   -1.7010   -0.8997 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
  4  5  2  3
  4  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
M  END
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PDB for HMDB0257399 (s-Ethylisothiourea)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       2.310   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0       2.310   1.334   0.000  0.00  0.00           S+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.310  -1.334   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0257399 (s-Ethylisothiourea)

COMPND    HMDB0257399
HETATM    1  C1  UNL     1      -1.763  -0.176   0.387  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.320   0.328  -0.960  1.00  0.00           C  
HETATM    3  S1  UNL     1       0.202   1.295  -0.887  1.00  0.00           S  
HETATM    4  C3  UNL     1       1.600   0.319  -0.413  1.00  0.00           C  
HETATM    5  N1  UNL     1       2.747   0.879  -0.314  1.00  0.00           N  
HETATM    6  N2  UNL     1       1.542  -1.081  -0.128  1.00  0.00           N  
HETATM    7  H1  UNL     1      -2.184  -1.207   0.345  1.00  0.00           H  
HETATM    8  H2  UNL     1      -2.554   0.461   0.834  1.00  0.00           H  
HETATM    9  H3  UNL     1      -0.862  -0.178   1.051  1.00  0.00           H  
HETATM   10  H4  UNL     1      -1.293  -0.464  -1.738  1.00  0.00           H  
HETATM   11  H5  UNL     1      -2.122   1.038  -1.315  1.00  0.00           H  
HETATM   12  H6  UNL     1       2.963   1.882  -0.488  1.00  0.00           H  
HETATM   13  H7  UNL     1       1.803  -1.396   0.838  1.00  0.00           H  
HETATM   14  H8  UNL     1       1.241  -1.701  -0.900  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3   10   11
CONECT    3    4
CONECT    4    5    5    6
CONECT    5   12
CONECT    6   13   14
END
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SMILES for HMDB0257399 (s-Ethylisothiourea)

CCSC(N)=N
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INCHI for HMDB0257399 (s-Ethylisothiourea)

InChI=1S/C3H8N2S/c1-2-6-3(4)5/h2H2,1H3,(H3,4,5)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Ethyl-isothioureaChEMBL
EtironMeSH
EthyronMeSH
2-Ethylisothiourea hydrobromideMeSH
Ethylisothiuronium bromideMeSH
Etiron monohydrobromideMeSH
(Ethylsulphanyl)methanimidamideGenerator
Chemical FormulaC3H8N2S
Average Molecular Weight104.174
Monoisotopic Molecular Weight104.040818956
IUPAC Name(ethylsulfanyl)methanimidamide
Traditional Nameethylisothiourea
CAS Registry NumberNot Available
SMILES
CCSC(N)=N
InChI Identifier
InChI=1S/C3H8N2S/c1-2-6-3(4)5/h2H2,1H3,(H3,4,5)
InChI KeyVFIZBHJTOHUOEK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isothioureas. These are organic compounds containing the isothiourea group, with the general structure R1SC(=NR2)N(R3)R4 (R1,R2,R3,R4=H, alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassIsothioureas
Sub ClassNot Available
Direct ParentIsothioureas
Alternative Parents
Substituents
  • Isothiourea
  • Sulfenyl compound
  • Carboximidamide
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Imine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot 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
logP0.03ALOGPS
logP0.67ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)10.59ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.87 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity39.78 m³·mol⁻¹ChemAxon
Polarizability10.96 ųChemAxon
Number of Rings0ChemAxon
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]+127.93430932474
DeepCCS[M-H]-126.03930932474
DeepCCS[M-2H]-161.29430932474
DeepCCS[M+Na]+135.48930932474
AllCCS[M+H]+123.832859911
AllCCS[M+H-H2O]+119.632859911
AllCCS[M+NH4]+127.732859911
AllCCS[M+Na]+128.932859911
AllCCS[M-H]-132.332859911
AllCCS[M+Na-2H]-137.032859911
AllCCS[M+HCOO]-142.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
s-EthylisothioureaCCSC(N)=N1856.2Standard polar33892256
s-EthylisothioureaCCSC(N)=N966.0Standard non polar33892256
s-EthylisothioureaCCSC(N)=N1234.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
s-Ethylisothiourea,1TMS,isomer #1CCSC(=N)N[Si](C)(C)C1335.8Semi standard non polar33892256
s-Ethylisothiourea,1TMS,isomer #1CCSC(=N)N[Si](C)(C)C1154.4Standard non polar33892256
s-Ethylisothiourea,1TMS,isomer #1CCSC(=N)N[Si](C)(C)C2111.8Standard polar33892256
s-Ethylisothiourea,1TMS,isomer #2CCSC(N)=N[Si](C)(C)C1337.1Semi standard non polar33892256
s-Ethylisothiourea,1TMS,isomer #2CCSC(N)=N[Si](C)(C)C1109.2Standard non polar33892256
s-Ethylisothiourea,1TMS,isomer #2CCSC(N)=N[Si](C)(C)C1947.4Standard polar33892256
s-Ethylisothiourea,2TMS,isomer #1CCSC(=N[Si](C)(C)C)N[Si](C)(C)C1438.6Semi standard non polar33892256
s-Ethylisothiourea,2TMS,isomer #1CCSC(=N[Si](C)(C)C)N[Si](C)(C)C1182.3Standard non polar33892256
s-Ethylisothiourea,2TMS,isomer #1CCSC(=N[Si](C)(C)C)N[Si](C)(C)C1839.7Standard polar33892256
s-Ethylisothiourea,2TMS,isomer #2CCSC(=N)N([Si](C)(C)C)[Si](C)(C)C1434.5Semi standard non polar33892256
s-Ethylisothiourea,2TMS,isomer #2CCSC(=N)N([Si](C)(C)C)[Si](C)(C)C1351.5Standard non polar33892256
s-Ethylisothiourea,2TMS,isomer #2CCSC(=N)N([Si](C)(C)C)[Si](C)(C)C1829.2Standard polar33892256
s-Ethylisothiourea,3TMS,isomer #1CCSC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1496.2Semi standard non polar33892256
s-Ethylisothiourea,3TMS,isomer #1CCSC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1345.2Standard non polar33892256
s-Ethylisothiourea,3TMS,isomer #1CCSC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1563.8Standard polar33892256
s-Ethylisothiourea,1TBDMS,isomer #1CCSC(=N)N[Si](C)(C)C(C)(C)C1558.8Semi standard non polar33892256
s-Ethylisothiourea,1TBDMS,isomer #1CCSC(=N)N[Si](C)(C)C(C)(C)C1365.0Standard non polar33892256
s-Ethylisothiourea,1TBDMS,isomer #1CCSC(=N)N[Si](C)(C)C(C)(C)C2175.8Standard polar33892256
s-Ethylisothiourea,1TBDMS,isomer #2CCSC(N)=N[Si](C)(C)C(C)(C)C1527.8Semi standard non polar33892256
s-Ethylisothiourea,1TBDMS,isomer #2CCSC(N)=N[Si](C)(C)C(C)(C)C1301.9Standard non polar33892256
s-Ethylisothiourea,1TBDMS,isomer #2CCSC(N)=N[Si](C)(C)C(C)(C)C2123.3Standard polar33892256
s-Ethylisothiourea,2TBDMS,isomer #1CCSC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C1843.3Semi standard non polar33892256
s-Ethylisothiourea,2TBDMS,isomer #1CCSC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C1541.4Standard non polar33892256
s-Ethylisothiourea,2TBDMS,isomer #1CCSC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C1939.1Standard polar33892256
s-Ethylisothiourea,2TBDMS,isomer #2CCSC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1841.5Semi standard non polar33892256
s-Ethylisothiourea,2TBDMS,isomer #2CCSC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1736.8Standard non polar33892256
s-Ethylisothiourea,2TBDMS,isomer #2CCSC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1978.0Standard polar33892256
s-Ethylisothiourea,3TBDMS,isomer #1CCSC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2106.2Semi standard non polar33892256
s-Ethylisothiourea,3TBDMS,isomer #1CCSC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1858.8Standard non polar33892256
s-Ethylisothiourea,3TBDMS,isomer #1CCSC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1902.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - s-Ethylisothiourea GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9000000000-51fd97bf7873b43d04472017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - s-Ethylisothiourea 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 - s-Ethylisothiourea 10V, Positive-QTOFsplash10-03di-9200000000-5ef7e0e91ec9fd74f83f2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - s-Ethylisothiourea 20V, Positive-QTOFsplash10-03di-9100000000-03fc15a0c42d895d6e122017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - s-Ethylisothiourea 40V, Positive-QTOFsplash10-03di-9000000000-db250606cfed70b7f29e2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - s-Ethylisothiourea 10V, Negative-QTOFsplash10-0udi-9800000000-5f9bc780f395ca3d5df62017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - s-Ethylisothiourea 20V, Negative-QTOFsplash10-03di-9000000000-87f06ad0d1a1e9e171f12017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - s-Ethylisothiourea 40V, Negative-QTOFsplash10-0006-9000000000-8ed348595843a65b51f92017-07-26Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart 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 IDDB02234
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4955
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
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 ]