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Showing metabocard for Biuret (HMDB0249282)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 03:47:13 UTC
Update Date2021-09-26 23:00:02 UTC
HMDB IDHMDB0249282
Secondary Accession NumbersNone
Metabolite Identification
Common NameBiuret
Description This compound has been identified in human blood as reported by (PMID: 31557052 ). Biuret is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Biuret 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 HMDB0249282 (Biuret)

 
  Mrv1533006051505182D          
 
  7  6  0  0  0  0            999 V2000
   15.5930  -10.6017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3074  -10.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0220  -10.6017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7365  -10.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4510  -10.6017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3074   -9.3643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7365   -9.3642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  2  0  0  0  0
M  END
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3D MOL for HMDB0249282 (Biuret)

HMDB0249282
     RDKit          3D
Biuret
 12 11  0  0  0  0  0  0  0  0999 V2000
    1.9105    0.1478    0.7070 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197   -0.8989    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8066   -1.9781   -0.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1306   -0.7533   -0.3446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8244    0.4587   -0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1796    0.6345   -0.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1871    1.3800    0.4844 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639    0.9839    0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017    0.1364    1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595   -1.5147   -0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5683    0.0622   -1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7529    1.3416   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  1  8  1  0
  1  9  1  0
  4 10  1  0
  6 11  1  0
  6 12  1  0
M  END
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3D SDF for HMDB0249282 (Biuret)

 
  Mrv1533006051505182D          
 
  7  6  0  0  0  0            999 V2000
   15.5930  -10.6017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3074  -10.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0220  -10.6017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7365  -10.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4510  -10.6017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3074   -9.3643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7365   -9.3642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249282

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)

> <INCHI_KEY>
OHJMTUPIZMNBFR-UHFFFAOYSA-N

> <FORMULA>
C2H5N3O2

> <MOLECULAR_WEIGHT>
103.081

> <EXACT_MASS>
103.038176413

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
8.471793713102686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(carbamoylamino)formamide

> <ALOGPS_LOGP>
-1.88

> <JCHEM_LOGP>
-1.7087710896666666

> <ALOGPS_LOGS>
-0.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.60747722776979

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.795415354945662

> <JCHEM_PKA_STRONGEST_BASIC>
-8.095367009078142

> <JCHEM_POLAR_SURFACE_AREA>
98.20999999999998

> <JCHEM_REFRACTIVITY>
21.385200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.50e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biuret

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0249282 (Biuret)

HMDB0249282
     RDKit          3D
Biuret
 12 11  0  0  0  0  0  0  0  0999 V2000
    1.9105    0.1478    0.7070 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197   -0.8989    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8066   -1.9781   -0.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1306   -0.7533   -0.3446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8244    0.4587   -0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1796    0.6345   -0.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1871    1.3800    0.4844 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639    0.9839    0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017    0.1364    1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595   -1.5147   -0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5683    0.0622   -1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7529    1.3416   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  1  8  1  0
  1  9  1  0
  4 10  1  0
  6 11  1  0
  6 12  1  0
M  END
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PDB for HMDB0249282 (Biuret)

HEADER    PROTEIN                                 05-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-JUN-15         0                                  
HETATM    1  N   UNK     0      29.107 -19.790   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      30.441 -19.020   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      31.774 -19.790   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      33.108 -19.020   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      34.442 -19.790   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0      30.441 -17.480   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      33.108 -17.480   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4                                                            
CONECT    6    2                                                            
CONECT    7    4                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0249282 (Biuret)

COMPND    HMDB0249282
HETATM    1  N1  UNL     1       1.910   0.148   0.707  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.220  -0.899   0.056  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.807  -1.978  -0.174  1.00  0.00           O  
HETATM    4  N2  UNL     1      -0.131  -0.753  -0.345  1.00  0.00           N  
HETATM    5  C2  UNL     1      -0.824   0.459  -0.098  1.00  0.00           C  
HETATM    6  N3  UNL     1      -2.180   0.635  -0.489  1.00  0.00           N  
HETATM    7  O2  UNL     1      -0.187   1.380   0.484  1.00  0.00           O  
HETATM    8  H1  UNL     1       2.264   0.984   0.194  1.00  0.00           H  
HETATM    9  H2  UNL     1       2.102   0.136   1.735  1.00  0.00           H  
HETATM   10  H3  UNL     1      -0.660  -1.515  -0.827  1.00  0.00           H  
HETATM   11  H4  UNL     1      -2.568   0.062  -1.244  1.00  0.00           H  
HETATM   12  H5  UNL     1      -2.753   1.342  -0.001  1.00  0.00           H  
CONECT    1    2    8    9
CONECT    2    3    3    4
CONECT    4    5   10
CONECT    5    6    7    7
CONECT    6   11   12
END
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SMILES for HMDB0249282 (Biuret)

NC(=O)NC(N)=O
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INCHI for HMDB0249282 (Biuret)

InChI=1S/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(Aminocarbonyl)ureaChEBI
AllophanamideChEBI
CarbamoylureaChEBI
Dicarbonimidic diamideChEBI
Imidodicarbonic diamideChEBI
UreidoformamideChEBI
CarbamylureaMeSH
Chemical FormulaC2H5N3O2
Average Molecular Weight103.081
Monoisotopic Molecular Weight103.038176413
IUPAC Name1-(carbamoylamino)formamide
Traditional Namebiuret
CAS Registry NumberNot Available
SMILES
NC(=O)NC(N)=O
InChI Identifier
InChI=1S/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)
InChI KeyOHJMTUPIZMNBFR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isoureas. These are organic compounds containing the isourea group, with the general structure R1N(R2)C(=NR3)OR4, or its hydrocarbyl derivatives (R1,R2,R3,R4=H, alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboximidic acids and derivatives
Sub ClassCarboximidic acids
Direct ParentIsoureas
Alternative Parents
Substituents
  • Isourea
  • Carboximidamide
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Imine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP-1.9ALOGPS
logP-1.7ChemAxon
logS-0.14ALOGPS
pKa (Strongest Acidic)11.8ChemAxon
pKa (Strongest Basic)-8.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area98.21 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity21.39 m³·mol⁻¹ChemAxon
Polarizability8.47 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]+123.55930932474
DeepCCS[M-H]-121.67330932474
DeepCCS[M-2H]-157.15130932474
DeepCCS[M+Na]+131.32830932474
AllCCS[M+H]+128.132859911
AllCCS[M+H-H2O]+123.932859911
AllCCS[M+NH4]+132.032859911
AllCCS[M+Na]+133.132859911
AllCCS[M-H]-120.732859911
AllCCS[M+Na-2H]-124.832859911
AllCCS[M+HCOO]-129.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
BiuretNC(=O)NC(N)=O2047.0Standard polar33892256
BiuretNC(=O)NC(N)=O1129.4Standard non polar33892256
BiuretNC(=O)NC(N)=O1412.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Biuret,1TMS,isomer #1C[Si](C)(C)NC(=O)NC(N)=O1541.6Semi standard non polar33892256
Biuret,1TMS,isomer #1C[Si](C)(C)NC(=O)NC(N)=O1505.8Standard non polar33892256
Biuret,1TMS,isomer #1C[Si](C)(C)NC(=O)NC(N)=O2776.1Standard polar33892256
Biuret,1TMS,isomer #2C[Si](C)(C)N(C(N)=O)C(N)=O1496.0Semi standard non polar33892256
Biuret,1TMS,isomer #2C[Si](C)(C)N(C(N)=O)C(N)=O1382.5Standard non polar33892256
Biuret,1TMS,isomer #2C[Si](C)(C)N(C(N)=O)C(N)=O2475.1Standard polar33892256
Biuret,2TMS,isomer #1C[Si](C)(C)NC(=O)NC(=O)N[Si](C)(C)C1651.1Semi standard non polar33892256
Biuret,2TMS,isomer #1C[Si](C)(C)NC(=O)NC(=O)N[Si](C)(C)C1578.9Standard non polar33892256
Biuret,2TMS,isomer #1C[Si](C)(C)NC(=O)NC(=O)N[Si](C)(C)C2450.7Standard polar33892256
Biuret,2TMS,isomer #2C[Si](C)(C)N(C(=O)NC(N)=O)[Si](C)(C)C1621.5Semi standard non polar33892256
Biuret,2TMS,isomer #2C[Si](C)(C)N(C(=O)NC(N)=O)[Si](C)(C)C1595.4Standard non polar33892256
Biuret,2TMS,isomer #2C[Si](C)(C)N(C(=O)NC(N)=O)[Si](C)(C)C2681.6Standard polar33892256
Biuret,2TMS,isomer #3C[Si](C)(C)NC(=O)N(C(N)=O)[Si](C)(C)C1486.9Semi standard non polar33892256
Biuret,2TMS,isomer #3C[Si](C)(C)NC(=O)N(C(N)=O)[Si](C)(C)C1515.9Standard non polar33892256
Biuret,2TMS,isomer #3C[Si](C)(C)NC(=O)N(C(N)=O)[Si](C)(C)C2165.9Standard polar33892256
Biuret,3TMS,isomer #1C[Si](C)(C)NC(=O)NC(=O)N([Si](C)(C)C)[Si](C)(C)C1663.0Semi standard non polar33892256
Biuret,3TMS,isomer #1C[Si](C)(C)NC(=O)NC(=O)N([Si](C)(C)C)[Si](C)(C)C1578.6Standard non polar33892256
Biuret,3TMS,isomer #1C[Si](C)(C)NC(=O)NC(=O)N([Si](C)(C)C)[Si](C)(C)C2218.0Standard polar33892256
Biuret,3TMS,isomer #2C[Si](C)(C)NC(=O)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C1531.1Semi standard non polar33892256
Biuret,3TMS,isomer #2C[Si](C)(C)NC(=O)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C1601.2Standard non polar33892256
Biuret,3TMS,isomer #2C[Si](C)(C)NC(=O)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C1910.7Standard polar33892256
Biuret,3TMS,isomer #3C[Si](C)(C)N(C(N)=O)C(=O)N([Si](C)(C)C)[Si](C)(C)C1525.0Semi standard non polar33892256
Biuret,3TMS,isomer #3C[Si](C)(C)N(C(N)=O)C(=O)N([Si](C)(C)C)[Si](C)(C)C1557.0Standard non polar33892256
Biuret,3TMS,isomer #3C[Si](C)(C)N(C(N)=O)C(=O)N([Si](C)(C)C)[Si](C)(C)C2108.3Standard polar33892256
Biuret,4TMS,isomer #1C[Si](C)(C)N(C(=O)NC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1673.3Semi standard non polar33892256
Biuret,4TMS,isomer #1C[Si](C)(C)N(C(=O)NC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1651.7Standard non polar33892256
Biuret,4TMS,isomer #1C[Si](C)(C)N(C(=O)NC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2049.0Standard polar33892256
Biuret,4TMS,isomer #2C[Si](C)(C)NC(=O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1593.7Semi standard non polar33892256
Biuret,4TMS,isomer #2C[Si](C)(C)NC(=O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1622.4Standard non polar33892256
Biuret,4TMS,isomer #2C[Si](C)(C)NC(=O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1778.2Standard polar33892256
Biuret,5TMS,isomer #1C[Si](C)(C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C1734.4Semi standard non polar33892256
Biuret,5TMS,isomer #1C[Si](C)(C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C1756.4Standard non polar33892256
Biuret,5TMS,isomer #1C[Si](C)(C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C1662.5Standard polar33892256
Biuret,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)NC(N)=O1781.3Semi standard non polar33892256
Biuret,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)NC(N)=O1770.1Standard non polar33892256
Biuret,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)NC(N)=O2839.1Standard polar33892256
Biuret,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(N)=O)C(N)=O1655.2Semi standard non polar33892256
Biuret,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(N)=O)C(N)=O1602.5Standard non polar33892256
Biuret,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(N)=O)C(N)=O2529.3Standard polar33892256
Biuret,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)NC(=O)N[Si](C)(C)C(C)(C)C2083.1Semi standard non polar33892256
Biuret,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)NC(=O)N[Si](C)(C)C(C)(C)C1892.2Standard non polar33892256
Biuret,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)NC(=O)N[Si](C)(C)C(C)(C)C2348.0Standard polar33892256
Biuret,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(=O)NC(N)=O)[Si](C)(C)C(C)(C)C2023.9Semi standard non polar33892256
Biuret,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(=O)NC(N)=O)[Si](C)(C)C(C)(C)C1972.3Standard non polar33892256
Biuret,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(=O)NC(N)=O)[Si](C)(C)C(C)(C)C2595.4Standard polar33892256
Biuret,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)N(C(N)=O)[Si](C)(C)C(C)(C)C1900.2Semi standard non polar33892256
Biuret,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)N(C(N)=O)[Si](C)(C)C(C)(C)C1851.0Standard non polar33892256
Biuret,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)N(C(N)=O)[Si](C)(C)C(C)(C)C2258.7Standard polar33892256
Biuret,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2264.9Semi standard non polar33892256
Biuret,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2098.3Standard non polar33892256
Biuret,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2298.2Standard polar33892256
Biuret,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2190.9Semi standard non polar33892256
Biuret,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2058.2Standard non polar33892256
Biuret,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2177.7Standard polar33892256
Biuret,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(N)=O)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2171.4Semi standard non polar33892256
Biuret,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(N)=O)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2111.5Standard non polar33892256
Biuret,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(N)=O)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2302.2Standard polar33892256
Biuret,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2489.2Semi standard non polar33892256
Biuret,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2367.2Standard non polar33892256
Biuret,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2315.3Standard polar33892256
Biuret,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=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)C2436.1Semi standard non polar33892256
Biuret,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=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)C2320.5Standard non polar33892256
Biuret,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=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)C2206.6Standard polar33892256
Biuret,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2695.8Semi standard non polar33892256
Biuret,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2633.7Standard non polar33892256
Biuret,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2210.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Biuret GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-f2d4929474314048d3cb2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Biuret GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Biuret 35V, Positive-QTOFsplash10-0006-9000000000-713ec1790dfd61e030a02021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Biuret 10V, Positive-QTOFsplash10-0udi-3900000000-91f1a88e271e80941a2a2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Biuret 20V, Positive-QTOFsplash10-03di-9000000000-8ca0ed7141635b189a042016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Biuret 40V, Positive-QTOFsplash10-0006-9000000000-bf9704107b572476875b2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Biuret 10V, Negative-QTOFsplash10-052f-9200000000-3256bc29f4ea1cbc4c982016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Biuret 20V, Negative-QTOFsplash10-0a4l-9000000000-b69c199c2e8261dc15302016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Biuret 40V, Negative-QTOFsplash10-0006-9000000000-777f016fa6d54debe3672016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Biuret 10V, Positive-QTOFsplash10-03di-9000000000-45a8dc5785ca6794bc512021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Biuret 20V, Positive-QTOFsplash10-01ox-9000000000-3b5da6251ea4770259342021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Biuret 40V, Positive-QTOFsplash10-0006-9000000000-fd9f25340762315b45152021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Biuret 10V, Negative-QTOFsplash10-0a4l-9000000000-a4b8da9ccdf6c18079c62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Biuret 20V, Negative-QTOFsplash10-052f-9000000000-fb6d770fd966d6034c402021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Biuret 40V, Negative-QTOFsplash10-0006-9000000000-53c7b6356b589206399d2021-10-12Wishart 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 IDNot Available
KEGG Compound IDC06555
BioCyc IDCPD-809
BiGG IDNot Available
Wikipedia LinkBiuret
METLIN IDNot Available
PubChem Compound7913
PDB IDNot Available
ChEBI ID18138
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 ]