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Showing metabocard for Ethylthiourea (HMDB0252087)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 09:46:03 UTC
Update Date2021-09-26 23:04:28 UTC
HMDB IDHMDB0252087
Secondary Accession NumbersNone
Metabolite Identification
Common NameEthylthiourea
DescriptionEthylthiourea belongs to the class of organic compounds known as thioureas. These are organic compounds containing the thiourea functional group, a derivative of urea with the general structure (R1(N)R2C(=S)(R3)R4, R1-R4=H, alkyl, aryl), obtained by replacing the carbonyl group of urea with a thiocarbonyl group. Based on a literature review a significant number of articles have been published on Ethylthiourea. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ethylthiourea is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ethylthiourea 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 HMDB0252087 (Ethylthiourea)


  Mrv1652309112111462D          

  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 N   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 S   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  2  0  0  0  0
  4  6  1  0  0  0  0
M  END
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3D MOL for HMDB0252087 (Ethylthiourea)

HMDB0252087
     RDKit          3D
Ethylthiourea
 14 13  0  0  0  0  0  0  0  0999 V2000
   -2.0389    0.5920    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739    0.3992    0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0246   -0.6716   -0.3731 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4158   -0.8941   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2249   -0.0612    0.5379 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1706   -2.1031   -1.0899 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3002    1.6294    0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2649    0.4849   -1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6708   -0.0763    0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5290    0.0987    1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030    1.3329    0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257   -1.3315   -0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5084    0.8668    0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -0.2661    1.4986 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  1  0
  4  6  2  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  5 13  1  0
  5 14  1  0
M  END
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3D SDF for HMDB0252087 (Ethylthiourea)


  Mrv1652309112111462D          

  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 N   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 S   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  2  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252087

> <DATABASE_NAME>
hmdb

> <SMILES>
CCNC(N)=S

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

> <INCHI_KEY>
GMEHFXXZSWDEDB-UHFFFAOYSA-N

> <FORMULA>
C3H8N2S

> <MOLECULAR_WEIGHT>
104.17

> <EXACT_MASS>
104.04081944

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
11.122316752707064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethylthiourea

> <ALOGPS_LOGP>
-0.22

> <JCHEM_LOGP>
0.10651974299999994

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.46220555602847

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.783417131552874

> <JCHEM_POLAR_SURFACE_AREA>
38.05

> <JCHEM_REFRACTIVITY>
30.778800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-ethylthiourea

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0252087 (Ethylthiourea)

HMDB0252087
     RDKit          3D
Ethylthiourea
 14 13  0  0  0  0  0  0  0  0999 V2000
   -2.0389    0.5920    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739    0.3992    0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0246   -0.6716   -0.3731 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4158   -0.8941   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2249   -0.0612    0.5379 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1706   -2.1031   -1.0899 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3002    1.6294    0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2649    0.4849   -1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6708   -0.0763    0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5290    0.0987    1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030    1.3329    0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257   -1.3315   -0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5084    0.8668    0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -0.2661    1.4986 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  1  0
  4  6  2  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  5 13  1  0
  5 14  1  0
M  END
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PDB for HMDB0252087 (Ethylthiourea)

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       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  N   UNK     0       2.310   1.334   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0       2.310  -1.334   0.000  0.00  0.00           S+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 HMDB0252087 (Ethylthiourea)

COMPND    HMDB0252087
HETATM    1  C1  UNL     1      -2.039   0.592   0.044  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.574   0.399   0.354  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.025  -0.672  -0.373  1.00  0.00           N  
HETATM    4  C3  UNL     1       1.416  -0.894  -0.274  1.00  0.00           C  
HETATM    5  N2  UNL     1       2.225  -0.061   0.538  1.00  0.00           N  
HETATM    6  S1  UNL     1       2.171  -2.103  -1.090  1.00  0.00           S  
HETATM    7  H1  UNL     1      -2.300   1.629   0.330  1.00  0.00           H  
HETATM    8  H2  UNL     1      -2.265   0.485  -1.028  1.00  0.00           H  
HETATM    9  H3  UNL     1      -2.671  -0.076   0.692  1.00  0.00           H  
HETATM   10  H4  UNL     1      -0.529   0.099   1.446  1.00  0.00           H  
HETATM   11  H5  UNL     1       0.003   1.333   0.278  1.00  0.00           H  
HETATM   12  H6  UNL     1      -0.526  -1.332  -0.997  1.00  0.00           H  
HETATM   13  H7  UNL     1       2.508   0.867   0.090  1.00  0.00           H  
HETATM   14  H8  UNL     1       2.556  -0.266   1.499  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3   10   11
CONECT    3    4   12
CONECT    4    5    6    6
CONECT    5   13   14
END
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SMILES for HMDB0252087 (Ethylthiourea)

CCNC(N)=S
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INCHI for HMDB0252087 (Ethylthiourea)

InChI=1S/C3H8N2S/c1-2-5-3(4)6/h2H2,1H3,(H3,4,5,6)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-Ethyl-2-thioureaChEBI
Ethyl thioureaChEBI
Ethyl-2-thioureaChEBI
N-EthylthiocarbamideChEBI
N-EthylcarbamimidothioateHMDB
Chemical FormulaC3H8N2S
Average Molecular Weight104.17
Monoisotopic Molecular Weight104.04081944
IUPAC Nameethylthiourea
Traditional NameN-ethylthiourea
CAS Registry NumberNot Available
SMILES
CCNC(N)=S
InChI Identifier
InChI=1S/C3H8N2S/c1-2-5-3(4)6/h2H2,1H3,(H3,4,5,6)
InChI KeyGMEHFXXZSWDEDB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thioureas. These are organic compounds containing the thiourea functional group, a derivative of urea with the general structure (R1(N)R2C(=S)(R3)R4, R1-R4=H, alkyl, aryl), obtained by replacing the carbonyl group of urea with a thiocarbonyl group.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioureas
Sub ClassNot Available
Direct ParentThioureas
Alternative Parents
Substituents
  • Thiourea
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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-0.22ALOGPS
logP0.11ChemAxon
logS-0.94ALOGPS
pKa (Strongest Acidic)14.78ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area38.05 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity30.78 m³·mol⁻¹ChemAxon
Polarizability11.12 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+125.68630932474
DeepCCS[M-H]-123.7930932474
DeepCCS[M-2H]-159.21730932474
DeepCCS[M+Na]+133.56530932474
AllCCS[M+H]+125.932859911
AllCCS[M+H-H2O]+121.632859911
AllCCS[M+NH4]+129.932859911
AllCCS[M+Na]+131.032859911
AllCCS[M-H]-132.032859911
AllCCS[M+Na-2H]-136.832859911
AllCCS[M+HCOO]-142.132859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20228.0866 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.72 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid480.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid312.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid66.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid218.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid64.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid270.4 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 Acid239.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)733.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid531.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid36.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid605.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid195.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid253.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate633.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA476.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water249.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
EthylthioureaCCNC(N)=S2018.4Standard polar33892256
EthylthioureaCCNC(N)=S996.8Standard non polar33892256
EthylthioureaCCNC(N)=S1469.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Ethylthiourea,1TMS,isomer #1CCNC(=S)N[Si](C)(C)C1364.2Semi standard non polar33892256
Ethylthiourea,1TMS,isomer #1CCNC(=S)N[Si](C)(C)C1149.6Standard non polar33892256
Ethylthiourea,1TMS,isomer #1CCNC(=S)N[Si](C)(C)C2040.9Standard polar33892256
Ethylthiourea,1TMS,isomer #2CCN(C(N)=S)[Si](C)(C)C1319.1Semi standard non polar33892256
Ethylthiourea,1TMS,isomer #2CCN(C(N)=S)[Si](C)(C)C1230.1Standard non polar33892256
Ethylthiourea,1TMS,isomer #2CCN(C(N)=S)[Si](C)(C)C1932.0Standard polar33892256
Ethylthiourea,2TMS,isomer #1CCN(C(=S)N[Si](C)(C)C)[Si](C)(C)C1412.5Semi standard non polar33892256
Ethylthiourea,2TMS,isomer #1CCN(C(=S)N[Si](C)(C)C)[Si](C)(C)C1336.7Standard non polar33892256
Ethylthiourea,2TMS,isomer #1CCN(C(=S)N[Si](C)(C)C)[Si](C)(C)C1725.0Standard polar33892256
Ethylthiourea,2TMS,isomer #2CCNC(=S)N([Si](C)(C)C)[Si](C)(C)C1419.0Semi standard non polar33892256
Ethylthiourea,2TMS,isomer #2CCNC(=S)N([Si](C)(C)C)[Si](C)(C)C1324.8Standard non polar33892256
Ethylthiourea,2TMS,isomer #2CCNC(=S)N([Si](C)(C)C)[Si](C)(C)C1793.3Standard polar33892256
Ethylthiourea,3TMS,isomer #1CCN(C(=S)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1482.1Semi standard non polar33892256
Ethylthiourea,3TMS,isomer #1CCN(C(=S)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1491.6Standard non polar33892256
Ethylthiourea,3TMS,isomer #1CCN(C(=S)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1509.6Standard polar33892256
Ethylthiourea,1TBDMS,isomer #1CCNC(=S)N[Si](C)(C)C(C)(C)C1570.0Semi standard non polar33892256
Ethylthiourea,1TBDMS,isomer #1CCNC(=S)N[Si](C)(C)C(C)(C)C1350.4Standard non polar33892256
Ethylthiourea,1TBDMS,isomer #1CCNC(=S)N[Si](C)(C)C(C)(C)C2166.1Standard polar33892256
Ethylthiourea,1TBDMS,isomer #2CCN(C(N)=S)[Si](C)(C)C(C)(C)C1497.2Semi standard non polar33892256
Ethylthiourea,1TBDMS,isomer #2CCN(C(N)=S)[Si](C)(C)C(C)(C)C1465.9Standard non polar33892256
Ethylthiourea,1TBDMS,isomer #2CCN(C(N)=S)[Si](C)(C)C(C)(C)C2069.0Standard polar33892256
Ethylthiourea,2TBDMS,isomer #1CCN(C(=S)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1824.2Semi standard non polar33892256
Ethylthiourea,2TBDMS,isomer #1CCN(C(=S)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1743.7Standard non polar33892256
Ethylthiourea,2TBDMS,isomer #1CCN(C(=S)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1909.3Standard polar33892256
Ethylthiourea,2TBDMS,isomer #2CCNC(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1833.2Semi standard non polar33892256
Ethylthiourea,2TBDMS,isomer #2CCNC(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1728.4Standard non polar33892256
Ethylthiourea,2TBDMS,isomer #2CCNC(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1928.0Standard polar33892256
Ethylthiourea,3TBDMS,isomer #1CCN(C(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2125.7Semi standard non polar33892256
Ethylthiourea,3TBDMS,isomer #1CCN(C(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2088.8Standard non polar33892256
Ethylthiourea,3TBDMS,isomer #1CCN(C(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1892.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ethylthiourea GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6r-9000000000-883dba582ddd47d6f41c2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethylthiourea 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 - Ethylthiourea 10V, Positive-QTOFsplash10-0a4i-3900000000-e1c217e5b62255a194d62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylthiourea 20V, Positive-QTOFsplash10-0a4i-9000000000-2ae4c164cef6dc09ad992021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylthiourea 40V, Positive-QTOFsplash10-0a4i-9000000000-921fd3a13e7c6371da152021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylthiourea 10V, Negative-QTOFsplash10-0a4i-9300000000-79c87cedf6bee60432672021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylthiourea 20V, Negative-QTOFsplash10-0a4i-9000000000-7f577776b0509702ffaf2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylthiourea 40V, Negative-QTOFsplash10-0a4i-9000000000-286b63d3516de7d14a122021-10-12Wishart 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 NMR1H NMR Spectrum (1D, 200 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, 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 NMR1H NMR Spectrum (1D, 400 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 NMR13C NMR Spectrum (1D, 500 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, 600 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 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 ID2297335
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12255
PDB IDNot Available
ChEBI ID188349
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1399561
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 ]