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Showing metabocard for Isovalerylurea (HMDB0253706)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 12:31:17 UTC
Update Date2022-11-23 22:13:43 UTC
HMDB IDHMDB0253706
Secondary Accession NumbersNone
Metabolite Identification
Common NameIsovalerylurea
DescriptionIsovalerylurea, also known as 3-m-bu, 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 a small amount of articles have been published on Isovalerylurea. This compound has been identified in human blood as reported by (PMID: 31557052 ). Isovalerylurea is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Isovalerylurea 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 HMDB0253706 (Isovalerylurea)


  Mrv1652309112114312D          

 10  9  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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
  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
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3D MOL for HMDB0253706 (Isovalerylurea)

HMDB0253706
     RDKit          3D
ISOVALERYLUREA
 22 21  0  0  0  0  0  0  0  0999 V2000
   -2.2649    0.7433   -0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7473   -0.0247    0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6882   -1.2237    0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3819   -0.5825    0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6616    0.3924    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4438    1.6238   -0.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9942   -0.0443   -0.1860 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0636    0.8528   -0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3965    0.4107   -0.6610 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7779    2.0864   -0.4997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0166    1.4811   -0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8090    0.0554   -1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5005    1.2447   -1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8471    0.6061    1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1241   -2.0472    1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5871   -0.9576    1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9210   -1.5776   -0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4279   -1.3378   -0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1059   -1.1411    1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2579   -1.0744   -0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7189   -0.1208   -1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    0.6350    0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  7 20  1  0
  9 21  1  0
  9 22  1  0
M  END
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3D SDF for HMDB0253706 (Isovalerylurea)


  Mrv1652309112114312D          

 10  9  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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
  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253706

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N2O2/c1-4(2)3-5(9)8-6(7)10/h4H,3H2,1-2H3,(H3,7,8,9,10)

> <INCHI_KEY>
KBJPBSNKRUDROY-UHFFFAOYSA-N

> <FORMULA>
C6H12N2O2

> <MOLECULAR_WEIGHT>
144.174

> <EXACT_MASS>
144.089877634

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
14.90040939300056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-methylbutanoyl)urea

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
0.056898052333333365

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.790213345283515

> <JCHEM_PKA_STRONGEST_BASIC>
-6.817637379619575

> <JCHEM_POLAR_SURFACE_AREA>
72.19

> <JCHEM_REFRACTIVITY>
36.48500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylbutanoylurea

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0253706 (Isovalerylurea)

HMDB0253706
     RDKit          3D
ISOVALERYLUREA
 22 21  0  0  0  0  0  0  0  0999 V2000
   -2.2649    0.7433   -0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7473   -0.0247    0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6882   -1.2237    0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3819   -0.5825    0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6616    0.3924    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4438    1.6238   -0.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9942   -0.0443   -0.1860 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0636    0.8528   -0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3965    0.4107   -0.6610 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7779    2.0864   -0.4997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0166    1.4811   -0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8090    0.0554   -1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5005    1.2447   -1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8471    0.6061    1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1241   -2.0472    1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5871   -0.9576    1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9210   -1.5776   -0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4279   -1.3378   -0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1059   -1.1411    1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2579   -1.0744   -0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7189   -0.1208   -1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    0.6350    0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  7 20  1  0
  9 21  1  0
  9 22  1  0
M  END
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PDB for HMDB0253706 (Isovalerylurea)

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       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   1.127   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.287   1.127   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       8.621   3.437   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       9.955   1.127   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0253706 (Isovalerylurea)

COMPND    HMDB0253706
HETATM    1  C1  UNL     1      -2.265   0.743  -0.690  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.747  -0.025   0.496  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.688  -1.224   0.682  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.382  -0.583   0.291  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.662   0.392   0.022  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.444   1.624  -0.036  1.00  0.00           O  
HETATM    7  N1  UNL     1       1.994  -0.044  -0.186  1.00  0.00           N  
HETATM    8  C6  UNL     1       3.064   0.853  -0.453  1.00  0.00           C  
HETATM    9  N2  UNL     1       4.397   0.411  -0.661  1.00  0.00           N  
HETATM   10  O2  UNL     1       2.778   2.086  -0.500  1.00  0.00           O  
HETATM   11  H1  UNL     1      -3.017   1.481  -0.319  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.809   0.055  -1.391  1.00  0.00           H  
HETATM   13  H3  UNL     1      -1.501   1.245  -1.277  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.847   0.606   1.399  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.124  -2.047   1.169  1.00  0.00           H  
HETATM   16  H6  UNL     1      -3.587  -0.958   1.238  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.921  -1.578  -0.354  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.428  -1.338  -0.516  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.106  -1.141   1.218  1.00  0.00           H  
HETATM   20  H10 UNL     1       2.258  -1.074  -0.152  1.00  0.00           H  
HETATM   21  H11 UNL     1       4.719  -0.121  -1.491  1.00  0.00           H  
HETATM   22  H12 UNL     1       5.107   0.635   0.072  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    4   14
CONECT    3   15   16   17
CONECT    4    5   18   19
CONECT    5    6    6    7
CONECT    7    8   20
CONECT    8    9   10   10
CONECT    9   21   22
END
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SMILES for HMDB0253706 (Isovalerylurea)

CC(C)CC(=O)NC(N)=O
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INCHI for HMDB0253706 (Isovalerylurea)

InChI=1S/C6H12N2O2/c1-4(2)3-5(9)8-6(7)10/h4H,3H2,1-2H3,(H3,7,8,9,10)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-m-BUHMDB
(3-Methylbutyryl)ureaHMDB
Chemical FormulaC6H12N2O2
Average Molecular Weight144.174
Monoisotopic Molecular Weight144.089877634
IUPAC Name(3-methylbutanoyl)urea
Traditional Name3-methylbutanoylurea
CAS Registry NumberNot Available
SMILES
CC(C)CC(=O)NC(N)=O
InChI Identifier
InChI=1S/C6H12N2O2/c1-4(2)3-5(9)8-6(7)10/h4H,3H2,1-2H3,(H3,7,8,9,10)
InChI KeyKBJPBSNKRUDROY-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 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
logP0.31ALOGPS
logP0.057ChemAxon
logS-0.96ALOGPS
pKa (Strongest Acidic)11.79ChemAxon
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area72.19 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity36.48 m³·mol⁻¹ChemAxon
Polarizability14.9 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]+140.46830932474
DeepCCS[M-H]-138.46630932474
DeepCCS[M-2H]-174.2430932474
DeepCCS[M+Na]+148.94630932474
AllCCS[M+H]+133.432859911
AllCCS[M+H-H2O]+129.432859911
AllCCS[M+NH4]+137.132859911
AllCCS[M+Na]+138.232859911
AllCCS[M-H]-131.632859911
AllCCS[M+Na-2H]-134.032859911
AllCCS[M+HCOO]-136.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202210.3083 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.11 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1155.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid326.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid101.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid190.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid65.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid296.8 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 Acid345.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)121.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid729.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid277.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid986.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid201.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid234.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate393.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA315.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water117.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ISOVALERYLUREACC(C)CC(=O)NC(N)=O2128.0Standard polar33892256
ISOVALERYLUREACC(C)CC(=O)NC(N)=O1200.7Standard non polar33892256
ISOVALERYLUREACC(C)CC(=O)NC(N)=O1309.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
ISOVALERYLUREA,1TMS,isomer #1CC(C)CC(=O)NC(=O)N[Si](C)(C)C1502.7Semi standard non polar33892256
ISOVALERYLUREA,1TMS,isomer #1CC(C)CC(=O)NC(=O)N[Si](C)(C)C1453.8Standard non polar33892256
ISOVALERYLUREA,1TMS,isomer #1CC(C)CC(=O)NC(=O)N[Si](C)(C)C2191.9Standard polar33892256
ISOVALERYLUREA,1TMS,isomer #2CC(C)CC(=O)N(C(N)=O)[Si](C)(C)C1389.7Semi standard non polar33892256
ISOVALERYLUREA,1TMS,isomer #2CC(C)CC(=O)N(C(N)=O)[Si](C)(C)C1363.8Standard non polar33892256
ISOVALERYLUREA,1TMS,isomer #2CC(C)CC(=O)N(C(N)=O)[Si](C)(C)C2063.9Standard polar33892256
ISOVALERYLUREA,2TMS,isomer #1CC(C)CC(=O)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C1462.9Semi standard non polar33892256
ISOVALERYLUREA,2TMS,isomer #1CC(C)CC(=O)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C1494.4Standard non polar33892256
ISOVALERYLUREA,2TMS,isomer #1CC(C)CC(=O)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C1739.9Standard polar33892256
ISOVALERYLUREA,2TMS,isomer #2CC(C)CC(=O)NC(=O)N([Si](C)(C)C)[Si](C)(C)C1550.8Semi standard non polar33892256
ISOVALERYLUREA,2TMS,isomer #2CC(C)CC(=O)NC(=O)N([Si](C)(C)C)[Si](C)(C)C1530.1Standard non polar33892256
ISOVALERYLUREA,2TMS,isomer #2CC(C)CC(=O)NC(=O)N([Si](C)(C)C)[Si](C)(C)C1951.9Standard polar33892256
ISOVALERYLUREA,3TMS,isomer #1CC(C)CC(=O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1534.3Semi standard non polar33892256
ISOVALERYLUREA,3TMS,isomer #1CC(C)CC(=O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1583.7Standard non polar33892256
ISOVALERYLUREA,3TMS,isomer #1CC(C)CC(=O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1603.3Standard polar33892256
ISOVALERYLUREA,1TBDMS,isomer #1CC(C)CC(=O)NC(=O)N[Si](C)(C)C(C)(C)C1746.6Semi standard non polar33892256
ISOVALERYLUREA,1TBDMS,isomer #1CC(C)CC(=O)NC(=O)N[Si](C)(C)C(C)(C)C1639.7Standard non polar33892256
ISOVALERYLUREA,1TBDMS,isomer #1CC(C)CC(=O)NC(=O)N[Si](C)(C)C(C)(C)C2169.6Standard polar33892256
ISOVALERYLUREA,1TBDMS,isomer #2CC(C)CC(=O)N(C(N)=O)[Si](C)(C)C(C)(C)C1614.1Semi standard non polar33892256
ISOVALERYLUREA,1TBDMS,isomer #2CC(C)CC(=O)N(C(N)=O)[Si](C)(C)C(C)(C)C1553.2Standard non polar33892256
ISOVALERYLUREA,1TBDMS,isomer #2CC(C)CC(=O)N(C(N)=O)[Si](C)(C)C(C)(C)C2131.4Standard polar33892256
ISOVALERYLUREA,2TBDMS,isomer #1CC(C)CC(=O)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1894.4Semi standard non polar33892256
ISOVALERYLUREA,2TBDMS,isomer #1CC(C)CC(=O)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1860.0Standard non polar33892256
ISOVALERYLUREA,2TBDMS,isomer #1CC(C)CC(=O)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1962.0Standard polar33892256
ISOVALERYLUREA,2TBDMS,isomer #2CC(C)CC(=O)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1971.6Semi standard non polar33892256
ISOVALERYLUREA,2TBDMS,isomer #2CC(C)CC(=O)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1894.4Standard non polar33892256
ISOVALERYLUREA,2TBDMS,isomer #2CC(C)CC(=O)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2050.7Standard polar33892256
ISOVALERYLUREA,3TBDMS,isomer #1CC(C)CC(=O)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2185.0Semi standard non polar33892256
ISOVALERYLUREA,3TBDMS,isomer #1CC(C)CC(=O)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2144.8Standard non polar33892256
ISOVALERYLUREA,3TBDMS,isomer #1CC(C)CC(=O)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2003.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Isovalerylurea GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-768bb62aa5f1fc2d99d02021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isovalerylurea 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 - Isovalerylurea 10V, Positive-QTOFsplash10-000f-9000000000-89518c5b4e112a2753622021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isovalerylurea 20V, Positive-QTOFsplash10-01ox-9000000000-6aa160f195b9089000382021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isovalerylurea 40V, Positive-QTOFsplash10-0006-9000000000-983c416e681e937e45092021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isovalerylurea 10V, Negative-QTOFsplash10-0006-8900000000-59fca7aad9b16fe172792021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isovalerylurea 20V, Negative-QTOFsplash10-052f-9000000000-c1fbc0b4721945f8c7ee2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isovalerylurea 40V, Negative-QTOFsplash10-0006-9000000000-c537ee92c69953955d952021-10-12Wishart 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 ID494099
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound568317
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 ]