Hmdb loader

Showing metabocard for 3-Phenyl-2-thioxoimidazolidin-4-one (HMDB0245971)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:00:57 UTC
Update Date2021-09-26 22:54:44 UTC
HMDB IDHMDB0245971
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Phenyl-2-thioxoimidazolidin-4-one
Description3-Phenyl-2-thioxoimidazolidin-4-one belongs to the class of organic compounds known as phenylimidazolidines. These are polycyclic compounds containing an imidazoline substituted by a phenyl group. Based on a literature review very few articles have been published on 3-Phenyl-2-thioxoimidazolidin-4-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-phenyl-2-thioxoimidazolidin-4-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Phenyl-2-thioxoimidazolidin-4-one 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 HMDB0245971 (3-Phenyl-2-thioxoimidazolidin-4-one)


  Mrv1652309112101012D          

 13 14  0  0  0  0            999 V2000
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    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
    0.7145   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0245971 (3-Phenyl-2-thioxoimidazolidin-4-one)

HMDB0245971
     RDKit          3D
3-Phenyl-2-thioxoimidazolidin-4-one
 21 22  0  0  0  0  0  0  0  0999 V2000
    1.1550    0.9660    2.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    0.5753    1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714    0.6387    0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1018   -0.3750   -0.4464 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916   -0.6142   -0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357   -1.4199   -2.2537 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8720   -0.0354    0.0094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5460   -0.0335   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636    0.9374   -0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6548    0.9119   -0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3174   -0.1049   -0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6335   -1.0993    0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2521   -1.0386    0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886    1.6223    0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7237    0.3421    1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9808   -0.8301   -0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7758    1.7507   -1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2350    1.6673   -1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3999   -0.1606   -0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1753   -1.8964    1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254   -1.8038    1.0827 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  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  7  2  1  0
 13  8  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
 13 21  1  0
M  END
Download

3D SDF for HMDB0245971 (3-Phenyl-2-thioxoimidazolidin-4-one)


  Mrv1652309112101012D          

 13 14  0  0  0  0            999 V2000
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    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
    0.7145   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245971

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1CNC(=S)N1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H8N2OS/c12-8-6-10-9(13)11(8)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)

> <INCHI_KEY>
ZZRIQDWDJVLELF-UHFFFAOYSA-N

> <FORMULA>
C9H8N2OS

> <MOLECULAR_WEIGHT>
192.24

> <EXACT_MASS>
192.03573406

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
19.183599662433757

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-phenyl-2-sulfanylideneimidazolidin-4-one

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
1.321283631

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.881789081532375

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.435270394422572

> <JCHEM_PKA_STRONGEST_BASIC>
-4.813797164742477

> <JCHEM_POLAR_SURFACE_AREA>
32.34

> <JCHEM_REFRACTIVITY>
53.71130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-phenyl-2-sulfanylideneimidazolidin-4-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0245971 (3-Phenyl-2-thioxoimidazolidin-4-one)

HMDB0245971
     RDKit          3D
3-Phenyl-2-thioxoimidazolidin-4-one
 21 22  0  0  0  0  0  0  0  0999 V2000
    1.1550    0.9660    2.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    0.5753    1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714    0.6387    0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1018   -0.3750   -0.4464 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916   -0.6142   -0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357   -1.4199   -2.2537 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8720   -0.0354    0.0094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5460   -0.0335   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636    0.9374   -0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6548    0.9119   -0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3174   -0.1049   -0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6335   -1.0993    0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2521   -1.0386    0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886    1.6223    0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7237    0.3421    1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9808   -0.8301   -0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7758    1.7507   -1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2350    1.6673   -1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3999   -0.1606   -0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1753   -1.8964    1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254   -1.8038    1.0827 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  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  7  2  1  0
 13  8  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
 13 21  1  0
M  END
Download

PDB for HMDB0245971 (3-Phenyl-2-thioxoimidazolidin-4-one)

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       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.342  -5.926   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       0.088  -3.215   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0       1.334  -0.770   0.000  0.00  0.00           S+0
HETATM    7  N   UNK     0       2.580  -3.215   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -1.377  -2.739   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.521  -3.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.986  -3.294   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.306  -1.788   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.162  -0.757   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.697  -1.233   0.000  0.00  0.00           C+0
CONECT    1    2    7                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    1                                                       
CONECT    8    4    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
Download

3D PDB for HMDB0245971 (3-Phenyl-2-thioxoimidazolidin-4-one)

COMPND    HMDB0245971
HETATM    1  O1  UNL     1       1.155   0.966   2.146  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.658   0.575   1.054  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.071   0.639   0.603  1.00  0.00           C  
HETATM    4  N1  UNL     1       3.102  -0.375  -0.446  1.00  0.00           N  
HETATM    5  C3  UNL     1       1.792  -0.614  -0.903  1.00  0.00           C  
HETATM    6  S1  UNL     1       1.336  -1.420  -2.254  1.00  0.00           S  
HETATM    7  N2  UNL     1       0.872  -0.035   0.009  1.00  0.00           N  
HETATM    8  C4  UNL     1      -0.546  -0.033  -0.054  1.00  0.00           C  
HETATM    9  C5  UNL     1      -1.264   0.937  -0.714  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.655   0.912  -0.758  1.00  0.00           C  
HETATM   11  C7  UNL     1      -3.317  -0.105  -0.130  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.634  -1.099   0.543  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.252  -1.039   0.565  1.00  0.00           C  
HETATM   14  H1  UNL     1       3.289   1.622   0.184  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.724   0.342   1.449  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.981  -0.830  -0.780  1.00  0.00           H  
HETATM   17  H4  UNL     1      -0.776   1.751  -1.218  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.235   1.667  -1.272  1.00  0.00           H  
HETATM   19  H6  UNL     1      -4.400  -0.161  -0.142  1.00  0.00           H  
HETATM   20  H7  UNL     1      -3.175  -1.896   1.035  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.725  -1.804   1.083  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    7
CONECT    3    4   14   15
CONECT    4    5   16
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9    9   13
CONECT    9   10   17
CONECT   10   11   11   18
CONECT   11   12   19
CONECT   12   13   13   20
CONECT   13   21
END
Download

SMILES for HMDB0245971 (3-Phenyl-2-thioxoimidazolidin-4-one)

O=C1CNC(=S)N1C1=CC=CC=C1
Download

INCHI for HMDB0245971 (3-Phenyl-2-thioxoimidazolidin-4-one)

InChI=1S/C9H8N2OS/c12-8-6-10-9(13)11(8)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)
Download
View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC9H8N2OS
Average Molecular Weight192.24
Monoisotopic Molecular Weight192.03573406
IUPAC Name3-phenyl-2-sulfanylideneimidazolidin-4-one
Traditional Name3-phenyl-2-sulfanylideneimidazolidin-4-one
CAS Registry NumberNot Available
SMILES
O=C1CNC(=S)N1C1=CC=CC=C1
InChI Identifier
InChI=1S/C9H8N2OS/c12-8-6-10-9(13)11(8)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)
InChI KeyZZRIQDWDJVLELF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylimidazolidines. These are polycyclic compounds containing an imidazoline substituted by a phenyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzolidines
Sub ClassImidazolidines
Direct ParentPhenylimidazolidines
Alternative Parents
Substituents
  • Phenylimidazolidine
  • Alpha-amino acid or derivatives
  • N-phenylthiourea
  • Monocyclic benzene moiety
  • Imidazolidinone
  • Benzenoid
  • Thiourea
  • Carboxylic acid derivative
  • Azacycle
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP0.86ALOGPS
logP1.32ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)11.44ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.34 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity53.71 m³·mol⁻¹ChemAxon
Polarizability19.18 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+137.23930932474
DeepCCS[M-H]-134.65630932474
DeepCCS[M-2H]-170.48530932474
DeepCCS[M+Na]+145.61330932474
AllCCS[M+H]+139.932859911
AllCCS[M+H-H2O]+135.532859911
AllCCS[M+NH4]+143.932859911
AllCCS[M+Na]+145.132859911
AllCCS[M-H]-137.732859911
AllCCS[M+Na-2H]-138.232859911
AllCCS[M+HCOO]-138.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Phenyl-2-thioxoimidazolidin-4-oneO=C1CNC(=S)N1C1=CC=CC=C13104.3Standard polar33892256
3-Phenyl-2-thioxoimidazolidin-4-oneO=C1CNC(=S)N1C1=CC=CC=C11895.3Standard non polar33892256
3-Phenyl-2-thioxoimidazolidin-4-oneO=C1CNC(=S)N1C1=CC=CC=C12010.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Phenyl-2-thioxoimidazolidin-4-one,1TMS,isomer #1C[Si](C)(C)N1CC(=O)N(C2=CC=CC=C2)C1=S2023.5Semi standard non polar33892256
3-Phenyl-2-thioxoimidazolidin-4-one,1TMS,isomer #1C[Si](C)(C)N1CC(=O)N(C2=CC=CC=C2)C1=S2018.1Standard non polar33892256
3-Phenyl-2-thioxoimidazolidin-4-one,1TMS,isomer #1C[Si](C)(C)N1CC(=O)N(C2=CC=CC=C2)C1=S2623.7Standard polar33892256
3-Phenyl-2-thioxoimidazolidin-4-one,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CC(=O)N(C2=CC=CC=C2)C1=S2240.0Semi standard non polar33892256
3-Phenyl-2-thioxoimidazolidin-4-one,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CC(=O)N(C2=CC=CC=C2)C1=S2242.8Standard non polar33892256
3-Phenyl-2-thioxoimidazolidin-4-one,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CC(=O)N(C2=CC=CC=C2)C1=S2777.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Phenyl-2-thioxoimidazolidin-4-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-000l-3900000000-b39029e8114b448150d82021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Phenyl-2-thioxoimidazolidin-4-one 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 - 3-Phenyl-2-thioxoimidazolidin-4-one 10V, Positive-QTOFsplash10-0006-0900000000-22a2e3b4fd5be502f3742021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenyl-2-thioxoimidazolidin-4-one 20V, Positive-QTOFsplash10-0006-0900000000-1edf299c97db01623fd92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenyl-2-thioxoimidazolidin-4-one 40V, Positive-QTOFsplash10-016u-9200000000-f58eadd3e7f0b7a892b92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenyl-2-thioxoimidazolidin-4-one 10V, Negative-QTOFsplash10-0006-0900000000-cd090373be8c13739b992021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenyl-2-thioxoimidazolidin-4-one 20V, Negative-QTOFsplash10-006x-9700000000-a893fc01f2dc9a87de8d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenyl-2-thioxoimidazolidin-4-one 40V, Negative-QTOFsplash10-006x-9000000000-c827bdc6c31dca7eeb6d2021-10-12Wishart 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 ID610676
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16185
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 ]