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Showing metabocard for (2-Ethylcrotonoyl)urea (HMDB0242468)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-08-31 15:00:20 UTC
Update Date2021-09-26 22:48:58 UTC
HMDB IDHMDB0242468
Secondary Accession NumbersNone
Metabolite Identification
Common Name(2-Ethylcrotonoyl)urea
Description(2-Ethylcrotonoyl)urea belongs to the class of organic compounds known as n-acyl ureas. N-acyl ureas are compounds containing an urea bearing a N-acyl group. Based on a literature review very few articles have been published on (2-Ethylcrotonoyl)urea. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2-ethylcrotonoyl)urea is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2-Ethylcrotonoyl)urea 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 HMDB0242468 ((2-Ethylcrotonoyl)urea)


  Mrv1572004221606332D          

 11 10  0  0  0  0            999 V2000
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    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 C   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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    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
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  4  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  4  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0242468 ((2-Ethylcrotonoyl)urea)

HMDB0242468
     RDKit          3D
(2-Ethylcrotonoyl)urea
 23 22  0  0  0  0  0  0  0  0999 V2000
   -2.7372    1.3335    0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2537    1.1636    0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6537    0.2419   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4048   -0.6676   -0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2119   -2.1260   -0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7904    0.1667   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473   -0.7853   -0.7828 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4997    0.9391    0.7142 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9111    0.8250    0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627    1.5904    0.0758 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4553   -0.1517    1.5792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0383    1.7722   -0.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0437    1.9784    1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1600    0.3195    0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6811    1.8371    1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0846   -0.5811   -2.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4891   -0.4322   -0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1529   -2.7064   -0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8599   -2.2627    0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4572   -2.6218   -1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5311   -0.6150   -1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6966    1.5145    0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2339   -0.7322    1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  6  8  2  3
  8  9  1  0
  9 10  2  3
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  5 20  1  0
  7 21  1  0
 10 22  1  0
 11 23  1  0
M  END
Download

3D SDF for HMDB0242468 ((2-Ethylcrotonoyl)urea)


  Mrv1572004221606332D          

 11 10  0  0  0  0            999 V2000
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    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 C   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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    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
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  4  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  4  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242468

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(=CC)C(O)=NC(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C7H12N2O2/c1-3-5(4-2)6(10)9-7(8)11/h3H,4H2,1-2H3,(H3,8,9,10,11)

> <INCHI_KEY>
QCUPYFTWJOZAOB-UHFFFAOYSA-N

> <FORMULA>
C7H12N2O2

> <MOLECULAR_WEIGHT>
156.185

> <EXACT_MASS>
156.089877634

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.954359585904275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethyl-1-[(C-hydroxycarbonimidoyl)imino]but-2-en-1-ol

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
1.3543009305315648

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.725472004702653

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4610780367947607

> <JCHEM_PKA_STRONGEST_BASIC>
4.750548525521258

> <JCHEM_POLAR_SURFACE_AREA>
76.67

> <JCHEM_REFRACTIVITY>
53.4461

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethyl-1-(C-hydroxycarbonimidoylimino)but-2-en-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0242468 ((2-Ethylcrotonoyl)urea)

HMDB0242468
     RDKit          3D
(2-Ethylcrotonoyl)urea
 23 22  0  0  0  0  0  0  0  0999 V2000
   -2.7372    1.3335    0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2537    1.1636    0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6537    0.2419   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4048   -0.6676   -0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2119   -2.1260   -0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7904    0.1667   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473   -0.7853   -0.7828 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4997    0.9391    0.7142 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9111    0.8250    0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627    1.5904    0.0758 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4553   -0.1517    1.5792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0383    1.7722   -0.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0437    1.9784    1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1600    0.3195    0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6811    1.8371    1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0846   -0.5811   -2.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4891   -0.4322   -0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1529   -2.7064   -0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8599   -2.2627    0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4572   -2.6218   -1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5311   -0.6150   -1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6966    1.5145    0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2339   -0.7322    1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  6  8  2  3
  8  9  1  0
  9 10  2  3
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  5 20  1  0
  7 21  1  0
 10 22  1  0
 11 23  1  0
M  END
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PDB for HMDB0242468 ((2-Ethylcrotonoyl)urea)

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       0.000  -2.667   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    5                                                       
CONECT    5    3    4    6                                                  
CONECT    6    5    9   10                                                  
CONECT    7    8    9   11                                                  
CONECT    8    7                                                            
CONECT    9    6    7                                                       
CONECT   10    6                                                            
CONECT   11    7                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0242468 ((2-Ethylcrotonoyl)urea)

COMPND    HMDB0242468
HETATM    1  C1  UNL     1      -2.737   1.333   0.620  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.254   1.164   0.626  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.654   0.242  -0.110  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.405  -0.668  -0.974  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.212  -2.126  -0.619  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.790   0.167  -0.027  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.447  -0.785  -0.783  1.00  0.00           O  
HETATM    8  N1  UNL     1       1.500   0.939   0.714  1.00  0.00           N  
HETATM    9  C7  UNL     1       2.911   0.825   0.760  1.00  0.00           C  
HETATM   10  N2  UNL     1       3.663   1.590   0.076  1.00  0.00           N  
HETATM   11  O2  UNL     1       3.455  -0.152   1.579  1.00  0.00           O  
HETATM   12  H1  UNL     1      -3.038   1.772  -0.353  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.044   1.978   1.461  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.160   0.319   0.781  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.681   1.837   1.266  1.00  0.00           H  
HETATM   16  H5  UNL     1      -1.085  -0.581  -2.055  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.489  -0.432  -0.989  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.153  -2.706  -0.747  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.860  -2.263   0.420  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.457  -2.622  -1.271  1.00  0.00           H  
HETATM   21  H10 UNL     1       1.531  -0.615  -1.775  1.00  0.00           H  
HETATM   22  H11 UNL     1       4.697   1.515   0.103  1.00  0.00           H  
HETATM   23  H12 UNL     1       4.234  -0.732   1.296  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3   15
CONECT    3    4    6
CONECT    4    5   16   17
CONECT    5   18   19   20
CONECT    6    7    8    8
CONECT    7   21
CONECT    8    9
CONECT    9   10   10   11
CONECT   10   22
CONECT   11   23
END
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SMILES for HMDB0242468 ((2-Ethylcrotonoyl)urea)

CCC(=CC)C(O)=NC(O)=N
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INCHI for HMDB0242468 ((2-Ethylcrotonoyl)urea)

InChI=1S/C7H12N2O2/c1-3-5(4-2)6(10)9-7(8)11/h3H,4H2,1-2H3,(H3,8,9,10,11)
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC7H12N2O2
Average Molecular Weight156.185
Monoisotopic Molecular Weight156.089877634
IUPAC Name2-ethyl-1-[(C-hydroxycarbonimidoyl)imino]but-2-en-1-ol
Traditional Name2-ethyl-1-(C-hydroxycarbonimidoylimino)but-2-en-1-ol
CAS Registry NumberNot Available
SMILES
CCC(=CC)C(O)=NC(O)=N
InChI Identifier
InChI=1S/C7H12N2O2/c1-3-5(4-2)6(10)9-7(8)11/h3H,4H2,1-2H3,(H3,8,9,10,11)
InChI KeyQCUPYFTWJOZAOB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acyl ureas. N-acyl ureas are compounds containing an urea bearing a N-acyl group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic carbonic acids and derivatives
Sub ClassUreas
Direct ParentN-acyl ureas
Alternative Parents
Substituents
  • N-acyl urea
  • N-acyl-amine
  • Dicarboximide
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP0.77ALOGPS
logP1.35ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)3.46ChemAxon
pKa (Strongest Basic)4.75ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area76.67 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity53.45 m³·mol⁻¹ChemAxon
Polarizability15.95 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]+135.91530932474
DeepCCS[M-H]-132.8930932474
DeepCCS[M-2H]-169.87130932474
DeepCCS[M+Na]+145.00330932474
AllCCS[M+H]+137.632859911
AllCCS[M+H-H2O]+133.632859911
AllCCS[M+NH4]+141.332859911
AllCCS[M+Na]+142.432859911
AllCCS[M-H]-133.632859911
AllCCS[M+Na-2H]-135.632859911
AllCCS[M+HCOO]-137.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(2-Ethylcrotonoyl)ureaCCC(=CC)C(O)=NC(O)=N2618.5Standard polar33892256
(2-Ethylcrotonoyl)ureaCCC(=CC)C(O)=NC(O)=N1567.9Standard non polar33892256
(2-Ethylcrotonoyl)ureaCCC(=CC)C(O)=NC(O)=N1550.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(2-Ethylcrotonoyl)urea,3TMS,isomer #1CC=C(CC)C(=NC(=N[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C1594.9Semi standard non polar33892256
(2-Ethylcrotonoyl)urea,3TMS,isomer #1CC=C(CC)C(=NC(=N[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C1578.9Standard non polar33892256
(2-Ethylcrotonoyl)urea,3TMS,isomer #1CC=C(CC)C(=NC(=N[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2086.7Standard polar33892256
(2-Ethylcrotonoyl)urea,3TBDMS,isomer #1CC=C(CC)C(=NC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2181.9Semi standard non polar33892256
(2-Ethylcrotonoyl)urea,3TBDMS,isomer #1CC=C(CC)C(=NC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2112.2Standard non polar33892256
(2-Ethylcrotonoyl)urea,3TBDMS,isomer #1CC=C(CC)C(=NC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2321.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (2-Ethylcrotonoyl)urea GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kg-9300000000-4502fa74db3a7e597d1e2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2-Ethylcrotonoyl)urea GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2-Ethylcrotonoyl)urea GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2-Ethylcrotonoyl)urea GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2-Ethylcrotonoyl)urea GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2-Ethylcrotonoyl)urea GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2-Ethylcrotonoyl)urea GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2-Ethylcrotonoyl)urea GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2-Ethylcrotonoyl)urea GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2-Ethylcrotonoyl)urea GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2-Ethylcrotonoyl)urea GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2-Ethylcrotonoyl)urea GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2-Ethylcrotonoyl)urea GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2-Ethylcrotonoyl)urea GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2-Ethylcrotonoyl)urea 10V, Positive-QTOFsplash10-0bt9-1900000000-89e0f6464a1d11a43c392016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2-Ethylcrotonoyl)urea 20V, Positive-QTOFsplash10-01ot-9600000000-827476735be22704dcc42016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2-Ethylcrotonoyl)urea 40V, Positive-QTOFsplash10-00kf-9000000000-cf51a6f8a14689dc28ea2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2-Ethylcrotonoyl)urea 10V, Negative-QTOFsplash10-06r6-8900000000-5fcceedd3b17c3b517382016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2-Ethylcrotonoyl)urea 20V, Negative-QTOFsplash10-03dl-9800000000-07aa223de096424d7d452016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2-Ethylcrotonoyl)urea 40V, Negative-QTOFsplash10-0006-9000000000-adc61a8a86af4d52804d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2-Ethylcrotonoyl)urea 10V, Positive-QTOFsplash10-0a4i-5900000000-f5ab3bf326121c2fdb832021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2-Ethylcrotonoyl)urea 20V, Positive-QTOFsplash10-0295-9100000000-cbec6fe7f65ce0dddb3a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2-Ethylcrotonoyl)urea 40V, Positive-QTOFsplash10-000f-9000000000-41385a1c751bb6589c922021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2-Ethylcrotonoyl)urea 10V, Negative-QTOFsplash10-0a4i-5900000000-d7d502ed9dcf6340c7bb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2-Ethylcrotonoyl)urea 20V, Negative-QTOFsplash10-0006-9100000000-62cc76ea3c9f1099bd8d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2-Ethylcrotonoyl)urea 40V, Negative-QTOFsplash10-0006-9000000000-7a3cccdad0044c7045552021-10-12Wishart 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 ID6944
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7214
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 ]