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Showing metabocard for 3-ureido-isobutyrate (HMDB0304156)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-24 07:38:17 UTC
Update Date2022-09-22 18:34:37 UTC
HMDB IDHMDB0304156
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-ureido-isobutyrate
DescriptionUreidoisobutyric acid, also known as 3-ureidoisobutyrate or beta-uba, is a member of the class of compounds known as ureas. Ureas are compounds containing two amine groups joined by a carbonyl (C=O) functional group. Ureidoisobutyric acid is soluble (in water) and a weakly acidic compound (based on its pKa). Ureidoisobutyric acid can be found in a number of food items such as pili nut, breakfast cereal, bitter gourd, and scarlet bean, which makes ureidoisobutyric acid a potential biomarker for the consumption of these food products. Ureidoisobutyric acid can be found primarily in blood, cerebrospinal fluid (CSF), and urine. Ureidoisobutyric acid exists in all living organisms, ranging from bacteria to humans. In humans, ureidoisobutyric acid is involved in the pyrimidine metabolism. Ureidoisobutyric acid is also involved in few metabolic disorders, which include beta ureidopropionase deficiency, dihydropyrimidinase deficiency, MNGIE (mitochondrial neurogastrointestinal encephalopathy), and UMP synthase deficiency (orotic aciduria). Moreover, ureidoisobutyric acid is found to be associated with beta-ureidopropionase deficiency.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304156 (3-ureido-isobutyrate)


  Mrv0541 02231219192D          

 10  9  0  0  0  0            999 V2000
   15.3740   -4.1659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9461   -2.9284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0884   -2.9284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2316   -4.1659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6605   -4.1659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8028   -4.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5173   -3.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8028   -4.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9461   -3.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0884   -3.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0304156 (3-ureido-isobutyrate)

HMDB0304156
     RDKit          3D
3-ureido-isobutyrate
 20 19  0  0  0  0  0  0  0  0999 V2000
   -2.3940   -0.3966    0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2874   -0.4570   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0493   -0.2671    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523   -0.3084   -0.3827 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4570   -0.1398    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6014   -0.1711   -0.7016 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131    0.0370    1.3748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4946    0.7031   -1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7038    0.5907   -2.2817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591    1.9832   -0.5230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2105    0.5485    1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3591   -0.2579    0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841   -1.2788    1.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816   -1.4209   -0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0871    0.6488    1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1665   -1.1255    1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0576   -0.4557   -1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0440    0.7029   -1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802   -1.1142   -0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5342    2.1787    0.4490 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
  5  6  1  0
  5  7  2  0
  2  8  1  0
  8  9  2  0
  8 10  1  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
  4 17  1  0
  6 18  1  0
  6 19  1  0
 10 20  1  0
M  END
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3D SDF for HMDB0304156 (3-ureido-isobutyrate)


  Mrv0541 02231219192D          

 10  9  0  0  0  0            999 V2000
   15.3740   -4.1659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9461   -2.9284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0884   -2.9284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2316   -4.1659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6605   -4.1659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8028   -4.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5173   -3.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8028   -4.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9461   -3.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0884   -3.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304156

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10N2O3/c1-3(4(8)9)2-7-5(6)10/h3H,2H2,1H3,(H,8,9)(H3,6,7,10)

> <INCHI_KEY>
PHENTZNALBMCQD-UHFFFAOYSA-N

> <FORMULA>
C5H10N2O3

> <MOLECULAR_WEIGHT>
146.1445

> <EXACT_MASS>
146.069142196

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
13.810642910847072

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(carbamoylamino)-2-methylpropanoic acid

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
-0.882175473

> <ALOGPS_LOGS>
-0.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.22016214605836

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3229374248469945

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7588206273546954

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
33.3978

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.61e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-ureidoisobutyric acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304156 (3-ureido-isobutyrate)

HMDB0304156
     RDKit          3D
3-ureido-isobutyrate
 20 19  0  0  0  0  0  0  0  0999 V2000
   -2.3940   -0.3966    0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2874   -0.4570   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0493   -0.2671    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523   -0.3084   -0.3827 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4570   -0.1398    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6014   -0.1711   -0.7016 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131    0.0370    1.3748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4946    0.7031   -1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7038    0.5907   -2.2817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591    1.9832   -0.5230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2105    0.5485    1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3591   -0.2579    0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841   -1.2788    1.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816   -1.4209   -0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0871    0.6488    1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1665   -1.1255    1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0576   -0.4557   -1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0440    0.7029   -1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802   -1.1142   -0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5342    2.1787    0.4490 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
  5  6  1  0
  5  7  2  0
  2  8  1  0
  8  9  2  0
  8 10  1  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
  4 17  1  0
  6 18  1  0
  6 19  1  0
 10 20  1  0
M  END
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PDB for HMDB0304156 (3-ureido-isobutyrate)

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  O   UNK     0      28.698  -7.776   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      35.366  -5.466   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      30.032  -5.466   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      34.032  -7.776   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      36.700  -7.776   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      31.365  -7.776   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      32.699  -7.006   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      31.365  -9.316   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      35.366  -7.006   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      30.032  -7.006   0.000  0.00  0.00           C+0
CONECT    1   10                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4    7    9                                                       
CONECT    5    9                                                            
CONECT    6    7    8   10                                                  
CONECT    7    4    6                                                       
CONECT    8    6                                                            
CONECT    9    2    4    5                                                  
CONECT   10    1    3    6                                                  
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0304156 (3-ureido-isobutyrate)

COMPND    HMDB0304156
HETATM    1  C1  UNL     1      -2.394  -0.397   0.895  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.287  -0.457  -0.152  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.049  -0.267   0.523  1.00  0.00           C  
HETATM    4  N1  UNL     1       1.152  -0.308  -0.383  1.00  0.00           N  
HETATM    5  C4  UNL     1       2.457  -0.140   0.153  1.00  0.00           C  
HETATM    6  N2  UNL     1       3.601  -0.171  -0.702  1.00  0.00           N  
HETATM    7  O1  UNL     1       2.613   0.037   1.375  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.495   0.703  -1.050  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.704   0.591  -2.282  1.00  0.00           O  
HETATM   10  O3  UNL     1      -1.459   1.983  -0.523  1.00  0.00           O  
HETATM   11  H1  UNL     1      -2.211   0.549   1.472  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.359  -0.258   0.377  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.384  -1.279   1.561  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.382  -1.421  -0.649  1.00  0.00           H  
HETATM   15  H5  UNL     1       0.087   0.649   1.137  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.167  -1.126   1.232  1.00  0.00           H  
HETATM   17  H7  UNL     1       1.058  -0.456  -1.419  1.00  0.00           H  
HETATM   18  H8  UNL     1       4.044   0.703  -1.075  1.00  0.00           H  
HETATM   19  H9  UNL     1       3.980  -1.114  -0.939  1.00  0.00           H  
HETATM   20  H10 UNL     1      -1.534   2.179   0.449  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    8   14
CONECT    3    4   15   16
CONECT    4    5   17
CONECT    5    6    7    7
CONECT    6   18   19
CONECT    8    9    9   10
CONECT   10   20
END
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SMILES for HMDB0304156 (3-ureido-isobutyrate)

CC(CNC(N)=O)C(O)=O
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INCHI for HMDB0304156 (3-ureido-isobutyrate)

InChI=1S/C5H10N2O3/c1-3(4(8)9)2-7-5(6)10/h3H,2H2,1H3,(H,8,9)(H3,6,7,10)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-((Aminocarbonyl)amino)-2-methylpropanoic acidChEBI
3-UreidoisobutyrateChEBI
beta-UBAChEBI
beta-Ureidoisobutyric acidChEBI
3-((Aminocarbonyl)amino)-2-methylpropanoateGenerator
3-Ureidoisobutyric acidGenerator
b-UBAGenerator
Β-ubaGenerator
b-UreidoisobutyrateGenerator
b-Ureidoisobutyric acidGenerator
beta-UreidoisobutyrateGenerator
Β-ureidoisobutyrateGenerator
Β-ureidoisobutyric acidGenerator
UreidoisobutyrateGenerator
3-carbamoylamino-2-MethylpropanoateHMDB
3-carbamoylamino-2-Methylpropanoic acidHMDB
DL-beta-UreidoisobutyrateHMDB
DL-beta-Ureidoisobutyric acidHMDB
N-Carbamyl-amino isobutyrateHMDB
N-Carbamyl-b-aminoisobutyric acidHMDB
N-Carbamyl-beta-aminoisobutyric acidHMDB
Chemical FormulaC5H10N2O3
Average Molecular Weight146.1445
Monoisotopic Molecular Weight146.069142196
IUPAC Name3-(carbamoylamino)-2-methylpropanoic acid
Traditional Nameβ-ureidoisobutyric acid
CAS Registry NumberNot Available
SMILES
CC(CNC(N)=O)C(O)=O
InChI Identifier
InChI=1S/C5H10N2O3/c1-3(4(8)9)2-7-5(6)10/h3H,2H2,1H3,(H,8,9)(H3,6,7,10)
InChI KeyPHENTZNALBMCQD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ureas. Ureas are compounds containing two amine groups joined by a carbonyl (C=O) functional group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic carbonic acids and derivatives
Sub ClassUreas
Direct ParentUreas
Alternative Parents
Substituents
  • Urea
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • 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 Descriptors
Ontology
Physiological effect
Health effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
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-0.86ALOGPS
logP-0.88ChemAxon
logS-0.5ALOGPS
pKa (Strongest Acidic)4.32ChemAxon
pKa (Strongest Basic)-1.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area92.42 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity33.4 m³·mol⁻¹ChemAxon
Polarizability13.81 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
AllCCS[M+H]+133.6732859911
AllCCS[M+H-H2O]+129.732859911
AllCCS[M+Na]+138.43232859911
AllCCS[M+NH4]+137.36732859911
AllCCS[M-H]-129.47532859911
AllCCS[M+Na-2H]-131.8432859911
AllCCS[M+HCOO]-134.48232859911
DeepCCS[M+H]+127.84930932474
DeepCCS[M-H]-124.83730932474
DeepCCS[M-2H]-161.67430932474
DeepCCS[M+Na]+136.50330932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-ureido-isobutyrate,2TMS,isomer #1CC(CNC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C1661.7Semi standard non polar33892256
3-ureido-isobutyrate,2TMS,isomer #1CC(CNC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C1436.9Standard non polar33892256
3-ureido-isobutyrate,2TMS,isomer #1CC(CNC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C2183.9Standard polar33892256
3-ureido-isobutyrate,2TMS,isomer #2CC(CN(C(N)=O)[Si](C)(C)C)C(=O)O[Si](C)(C)C1575.8Semi standard non polar33892256
3-ureido-isobutyrate,2TMS,isomer #2CC(CN(C(N)=O)[Si](C)(C)C)C(=O)O[Si](C)(C)C1541.1Standard non polar33892256
3-ureido-isobutyrate,2TMS,isomer #2CC(CN(C(N)=O)[Si](C)(C)C)C(=O)O[Si](C)(C)C2319.4Standard polar33892256
3-ureido-isobutyrate,2TMS,isomer #3CC(CN(C(=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O1667.6Semi standard non polar33892256
3-ureido-isobutyrate,2TMS,isomer #3CC(CN(C(=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O1582.2Standard non polar33892256
3-ureido-isobutyrate,2TMS,isomer #3CC(CN(C(=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O2244.7Standard polar33892256
3-ureido-isobutyrate,2TMS,isomer #4CC(CNC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O1746.0Semi standard non polar33892256
3-ureido-isobutyrate,2TMS,isomer #4CC(CNC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O1531.5Standard non polar33892256
3-ureido-isobutyrate,2TMS,isomer #4CC(CNC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2342.9Standard polar33892256
3-ureido-isobutyrate,3TMS,isomer #1CC(CN(C(=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C1659.4Semi standard non polar33892256
3-ureido-isobutyrate,3TMS,isomer #1CC(CN(C(=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C1595.1Standard non polar33892256
3-ureido-isobutyrate,3TMS,isomer #1CC(CN(C(=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C1875.8Standard polar33892256
3-ureido-isobutyrate,3TMS,isomer #2CC(CNC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C1717.5Semi standard non polar33892256
3-ureido-isobutyrate,3TMS,isomer #2CC(CNC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C1573.5Standard non polar33892256
3-ureido-isobutyrate,3TMS,isomer #2CC(CNC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C1947.0Standard polar33892256
3-ureido-isobutyrate,3TMS,isomer #3CC(CN(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O1740.0Semi standard non polar33892256
3-ureido-isobutyrate,3TMS,isomer #3CC(CN(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O1726.6Standard non polar33892256
3-ureido-isobutyrate,3TMS,isomer #3CC(CN(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O1992.1Standard polar33892256
3-ureido-isobutyrate,4TMS,isomer #1CC(CN(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C1763.4Semi standard non polar33892256
3-ureido-isobutyrate,4TMS,isomer #1CC(CN(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C1749.2Standard non polar33892256
3-ureido-isobutyrate,4TMS,isomer #1CC(CN(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C1696.6Standard polar33892256
3-ureido-isobutyrate,2TBDMS,isomer #1CC(CNC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2121.2Semi standard non polar33892256
3-ureido-isobutyrate,2TBDMS,isomer #1CC(CNC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1859.5Standard non polar33892256
3-ureido-isobutyrate,2TBDMS,isomer #1CC(CNC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2245.5Standard polar33892256
3-ureido-isobutyrate,2TBDMS,isomer #2CC(CN(C(N)=O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2031.2Semi standard non polar33892256
3-ureido-isobutyrate,2TBDMS,isomer #2CC(CN(C(N)=O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1977.6Standard non polar33892256
3-ureido-isobutyrate,2TBDMS,isomer #2CC(CN(C(N)=O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2440.3Standard polar33892256
3-ureido-isobutyrate,2TBDMS,isomer #3CC(CN(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2121.8Semi standard non polar33892256
3-ureido-isobutyrate,2TBDMS,isomer #3CC(CN(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O1980.8Standard non polar33892256
3-ureido-isobutyrate,2TBDMS,isomer #3CC(CN(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2317.0Standard polar33892256
3-ureido-isobutyrate,2TBDMS,isomer #4CC(CNC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2160.6Semi standard non polar33892256
3-ureido-isobutyrate,2TBDMS,isomer #4CC(CNC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O1969.6Standard non polar33892256
3-ureido-isobutyrate,2TBDMS,isomer #4CC(CNC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2343.2Standard polar33892256
3-ureido-isobutyrate,3TBDMS,isomer #1CC(CN(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2317.7Semi standard non polar33892256
3-ureido-isobutyrate,3TBDMS,isomer #1CC(CN(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2204.1Standard non polar33892256
3-ureido-isobutyrate,3TBDMS,isomer #1CC(CN(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2223.8Standard polar33892256
3-ureido-isobutyrate,3TBDMS,isomer #2CC(CNC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2352.8Semi standard non polar33892256
3-ureido-isobutyrate,3TBDMS,isomer #2CC(CNC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2205.6Standard non polar33892256
3-ureido-isobutyrate,3TBDMS,isomer #2CC(CNC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2228.1Standard polar33892256
3-ureido-isobutyrate,3TBDMS,isomer #3CC(CN(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2383.6Semi standard non polar33892256
3-ureido-isobutyrate,3TBDMS,isomer #3CC(CN(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2304.6Standard non polar33892256
3-ureido-isobutyrate,3TBDMS,isomer #3CC(CN(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2283.4Standard polar33892256
3-ureido-isobutyrate,4TBDMS,isomer #1CC(CN(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2597.1Semi standard non polar33892256
3-ureido-isobutyrate,4TBDMS,isomer #1CC(CN(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2516.0Standard non polar33892256
3-ureido-isobutyrate,4TBDMS,isomer #1CC(CN(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2199.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-ureido-isobutyrate GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-9100000000-5fb552346f153d8b91412017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-ureido-isobutyrate GC-MS (1 TMS) - 70eV, Positivesplash10-00xr-9510000000-6396a4042b792437e39a2017-10-06Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-ureido-isobutyrate 10V, Positive-QTOFsplash10-0ug1-4900000000-57fe49b6570a3a56075e2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-ureido-isobutyrate 20V, Positive-QTOFsplash10-000i-9400000000-d75bc53f6bd8939722652015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-ureido-isobutyrate 40V, Positive-QTOFsplash10-0006-9000000000-505e1e587ff8e3f47c4b2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-ureido-isobutyrate 10V, Negative-QTOFsplash10-0udj-6900000000-d0e112adeac57b5cc6762015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-ureido-isobutyrate 20V, Negative-QTOFsplash10-0zfu-9600000000-38cc35413fc058ff2f4f2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-ureido-isobutyrate 40V, Negative-QTOFsplash10-0006-9000000000-46efbc5db1bc9c62db042015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-ureido-isobutyrate 10V, Positive-QTOFsplash10-0019-8900000000-51286b64a41bad89fd802021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-ureido-isobutyrate 20V, Positive-QTOFsplash10-05gi-9100000000-835c9b02eecbd89baac82021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-ureido-isobutyrate 40V, Positive-QTOFsplash10-0006-9000000000-40f2b4e3a071943603ee2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-ureido-isobutyrate 10V, Negative-QTOFsplash10-0udi-3900000000-9dfc177176195ee471922021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-ureido-isobutyrate 20V, Negative-QTOFsplash10-052f-9000000000-0f56471f86b7f22306732021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-ureido-isobutyrate 40V, Negative-QTOFsplash10-0006-9000000000-60a7db0ec3c9213e93472021-10-21Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB030465
KNApSAcK IDNot Available
Chemspider ID141172
KEGG Compound IDC05100
BioCyc ID3-UREIDO-ISOBUTYRATE
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID1670
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 ReferencesNot Available