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Showing metabocard for Allantoin (HMDB0000462)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-05-30 20:55:56 UTC
HMDB IDHMDB0000462
Secondary Accession Numbers
  • HMDB00462
Metabolite Identification
Common NameAllantoin
DescriptionAllantoin is a diureide of glyoxylic acid with the chemical formula C4H6N4O3. It is also called 5-ureidohydantoin or glyoxyldiureide. It is a product of the oxidation of uric acid. It is also a product of purine metabolism in most mammals except for higher apes, and it is present in their urine. In humans, uric acid is excreted instead of allantoin. The presence of allantoin in the urine can be an indication of microbial overgrowth or it can be created via non-enzymatic means through high levels of reactive oxygen species. In this regard, allantoin is sometimes used as a marker of oxidative stress. Allantoin can be isolated from cow urine or as a botanical extract of the comfrey plant. It has long been used for its healing, soothing, and anti-irritating properties. Allantoin helps to heal wounds and skin irritations and stimulates the growth of healthy tissue. Allantoin can be found in anti-acne products, sun care products, and clarifying lotions because of its ability to help heal minor wounds and promote healthy skin. Allantoin is frequently present in toothpaste, mouthwash, and other oral hygiene products as well as in shampoos, lipsticks, various cosmetic lotions and creams, and other cosmetic and pharmaceutical products. It is also a metabolite of Bacillus (PMID: 18302748 ) and Streptomyces (PMID: 24292080 ).
Structure
Data?1676999691
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0000462 (Allantoin)


  Mrv1652307292023482D          

 11 11  0  0  0  0            999 V2000
   -2.1348   -0.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143   -0.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9018    0.5120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623   -0.8156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0086   -0.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059   -0.8925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203   -0.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348   -0.8925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0948    0.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5182    0.8925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
Download

3D MOL for HMDB0000462 (Allantoin)

HMDB0243717
     RDKit          3D
(S)-(+)-Allantoin
 17 17  0  0  0  0  0  0  0  0999 V2000
   -3.3434    0.1633   -0.0468 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0870   -0.4830   -0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015   -1.6745   -0.5935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8810    0.2106    0.0953 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237   -0.3822   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1717    0.3983   -0.9998 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5209    0.4163   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5316    0.7551   -1.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790   -0.0222    0.8119 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355   -0.3060    1.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667   -0.4564    2.3698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2002   -0.1772   -0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3917    1.0124    0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9159    1.2026    0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2634   -1.4320   -0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8751    0.8857   -1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4531   -0.1106    1.4085 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
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10  5  1  0
  1 12  1  0
  1 13  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
  9 17  1  0
M  END
Download

3D SDF for HMDB0000462 (Allantoin)


  Mrv1652307292023482D          

 11 11  0  0  0  0            999 V2000
   -2.1348   -0.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143   -0.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9018    0.5120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623   -0.8156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0086   -0.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059   -0.8925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203   -0.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348   -0.8925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0948    0.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5182    0.8925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000462

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)NC1NC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)

> <INCHI_KEY>
POJWUDADGALRAB-UHFFFAOYSA-N

> <FORMULA>
C4H6N4O3

> <MOLECULAR_WEIGHT>
158.1154

> <EXACT_MASS>
158.043990078

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.894797417541849

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2,5-dioxoimidazolidin-4-yl)urea

> <ALOGPS_LOGP>
-1.95

> <JCHEM_LOGP>
-2.360540882

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.41419987137925

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.948848806915678

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3762243606061957

> <JCHEM_POLAR_SURFACE_AREA>
113.32

> <JCHEM_REFRACTIVITY>
32.0225

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
allantoin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0000462 (Allantoin)

HMDB0243717
     RDKit          3D
(S)-(+)-Allantoin
 17 17  0  0  0  0  0  0  0  0999 V2000
   -3.3434    0.1633   -0.0468 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0870   -0.4830   -0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015   -1.6745   -0.5935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8810    0.2106    0.0953 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237   -0.3822   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1717    0.3983   -0.9998 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5209    0.4163   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5316    0.7551   -1.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790   -0.0222    0.8119 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355   -0.3060    1.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667   -0.4564    2.3698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2002   -0.1772   -0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3917    1.0124    0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9159    1.2026    0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2634   -1.4320   -0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8751    0.8857   -1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4531   -0.1106    1.4085 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
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10  5  1  0
  1 12  1  0
  1 13  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
  9 17  1  0
M  END
Download

PDB for HMDB0000462 (Allantoin)

HEADER    PROTEIN                                 29-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUL-20         0                                  
HETATM    1  O   UNK     0      -3.985  -0.539   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.453  -0.378   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -1.683   0.956   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      -1.423  -1.522   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -0.016  -0.896   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.318  -1.666   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.651  -0.896   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       3.985  -1.666   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       2.651   0.644   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.177   0.636   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.967   1.666   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2   10                                                       
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    5    3   11                                                  
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0000462 (Allantoin)

COMPND    HMDB0000462
HETATM    1  N1  UNL     1       3.091  -0.068   0.934  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.747   0.258   1.218  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.430   0.840   2.277  1.00  0.00           O  
HETATM    4  N2  UNL     1       0.745  -0.079   0.289  1.00  0.00           N  
HETATM    5  C2  UNL     1      -0.662   0.208   0.479  1.00  0.00           C  
HETATM    6  N3  UNL     1      -1.481  -0.952   0.342  1.00  0.00           N  
HETATM    7  C3  UNL     1      -2.009  -0.958  -0.976  1.00  0.00           C  
HETATM    8  O2  UNL     1      -2.553  -1.934  -1.560  1.00  0.00           O  
HETATM    9  N4  UNL     1      -1.819   0.349  -1.542  1.00  0.00           N  
HETATM   10  C4  UNL     1      -1.174   1.134  -0.551  1.00  0.00           C  
HETATM   11  O3  UNL     1      -1.053   2.402  -0.542  1.00  0.00           O  
HETATM   12  H1  UNL     1       3.522  -0.984   1.190  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.745   0.602   0.441  1.00  0.00           H  
HETATM   14  H3  UNL     1       1.007  -0.562  -0.589  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.780   0.727   1.467  1.00  0.00           H  
HETATM   16  H5  UNL     1      -1.664  -1.667   1.066  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.093   0.685  -2.495  1.00  0.00           H  
CONECT    1    2   12   13
CONECT    2    3    3    4
CONECT    4    5   14
CONECT    5    6   10   15
CONECT    6    7   16
CONECT    7    8    8    9
CONECT    9   10   17
CONECT   10   11   11
END
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SMILES for HMDB0000462 (Allantoin)

NC(=O)NC1NC(=O)NC1=O
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INCHI for HMDB0000462 (Allantoin)

InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(2,5-Dioxo-4-imidazolidinyl)ureaChEBI
2,5-Dioxo-4-imidazolidinyl-ureaChEBI
4-Ureido-2,5-imidazolidinedioneChEBI
5-Ureido-2,4-imidazolidindioneChEBI
5-UreidohydantoinChEBI
GlyoxyldiureideChEBI
N-(2,5-Dioxo-4-imidazolidinyl)ureaChEBI
(S)-AllantoinHMDB
5-Ureido-hydantoinHMDB
5-UreidohydrantoinHMDB
AlantanHMDB
AllantolHMDB
AlloxantinHMDB
AVC/DienestrolcreamHMDB
CordianineHMDB
D00121HMDB
Fancol toinHMDB
GlyoxyldiureidHMDB
Glyoxylic diureideHMDB
PsoralonHMDB
SebicalHMDB
SeptalanHMDB
Sween brand OF allantoinHMDB
Herpecin-LHMDB
HerpecinLHMDB
Reed and carnrick brand OF allantoinHMDB
Woun'dresHMDB
Allantoin sween brandHMDB
Campbell brand OF allantoinHMDB
Allantoin campbell brandHMDB
Herpecin LHMDB
Chemical FormulaC4H6N4O3
Average Molecular Weight158.1154
Monoisotopic Molecular Weight158.043990078
IUPAC Name(2,5-dioxoimidazolidin-4-yl)urea
Traditional Nameallantoin
CAS Registry Number97-59-6
SMILES
NC(=O)NC1NC(=O)NC1=O
InChI Identifier
InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)
InChI KeyPOJWUDADGALRAB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as imidazoles. Imidazoles are compounds containing an imidazole ring, which is an aromatic five-member ring with two nitrogen atoms at positions 1 and 3, and three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassImidazoles
Direct ParentImidazoles
Alternative Parents
Substituents
  • Imidazole
  • Isourea
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Carboximidic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Imine
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effect
Health effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Industrial applicationBiological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point239 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility5.26 mg/mLNot Available
LogP-1.523 (est)The Good Scents Company Information System
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-Astarita_neg127.730932474
[M-H]-Baker128.38630932474
[M-H]-Not Available126.8http://allccs.zhulab.cn/database/detail?ID=AllCCS00001789
Predicted Molecular Properties
PropertyValueSource
Water Solubility4.73 g/LALOGPS
logP-2ALOGPS
logP-2.4ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)7.95ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area113.32 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity32.02 m³·mol⁻¹ChemAxon
Polarizability12.89 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+133.30631661259
DarkChem[M-H]-129.72731661259
AllCCS[M+H]+135.32732859911
AllCCS[M-H]-127.92332859911
DeepCCS[M+H]+123.66330932474
DeepCCS[M-H]-119.82830932474
DeepCCS[M-2H]-156.69830932474
DeepCCS[M+Na]+132.27130932474
AllCCS[M+H]+135.332859911
AllCCS[M+H-H2O]+131.032859911
AllCCS[M+NH4]+139.332859911
AllCCS[M+Na]+140.532859911
AllCCS[M-H]-127.932859911
AllCCS[M+Na-2H]-129.332859911
AllCCS[M+HCOO]-130.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AllantoinNC(=O)NC1NC(=O)NC1=O3170.1Standard polar33892256
AllantoinNC(=O)NC1NC(=O)NC1=O1785.2Standard non polar33892256
AllantoinNC(=O)NC1NC(=O)NC1=O2095.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Allantoin,1TMS,isomer #1C[Si](C)(C)NC(=O)NC1NC(=O)NC1=O2077.9Semi standard non polar33892256
Allantoin,1TMS,isomer #1C[Si](C)(C)NC(=O)NC1NC(=O)NC1=O1949.9Standard non polar33892256
Allantoin,1TMS,isomer #1C[Si](C)(C)NC(=O)NC1NC(=O)NC1=O4677.0Standard polar33892256
Allantoin,1TMS,isomer #2C[Si](C)(C)N(C(N)=O)C1NC(=O)NC1=O2067.1Semi standard non polar33892256
Allantoin,1TMS,isomer #2C[Si](C)(C)N(C(N)=O)C1NC(=O)NC1=O1917.9Standard non polar33892256
Allantoin,1TMS,isomer #2C[Si](C)(C)N(C(N)=O)C1NC(=O)NC1=O4311.7Standard polar33892256
Allantoin,1TMS,isomer #3C[Si](C)(C)N1C(=O)NC(=O)C1NC(N)=O2065.2Semi standard non polar33892256
Allantoin,1TMS,isomer #3C[Si](C)(C)N1C(=O)NC(=O)C1NC(N)=O1923.0Standard non polar33892256
Allantoin,1TMS,isomer #3C[Si](C)(C)N1C(=O)NC(=O)C1NC(N)=O3872.8Standard polar33892256
Allantoin,1TMS,isomer #4C[Si](C)(C)N1C(=O)NC(NC(N)=O)C1=O2077.0Semi standard non polar33892256
Allantoin,1TMS,isomer #4C[Si](C)(C)N1C(=O)NC(NC(N)=O)C1=O1906.7Standard non polar33892256
Allantoin,1TMS,isomer #4C[Si](C)(C)N1C(=O)NC(NC(N)=O)C1=O3867.1Standard polar33892256
Allantoin,2TMS,isomer #1C[Si](C)(C)N(C(=O)NC1NC(=O)NC1=O)[Si](C)(C)C2195.8Semi standard non polar33892256
Allantoin,2TMS,isomer #1C[Si](C)(C)N(C(=O)NC1NC(=O)NC1=O)[Si](C)(C)C2057.9Standard non polar33892256
Allantoin,2TMS,isomer #1C[Si](C)(C)N(C(=O)NC1NC(=O)NC1=O)[Si](C)(C)C4507.0Standard polar33892256
Allantoin,2TMS,isomer #2C[Si](C)(C)NC(=O)N(C1NC(=O)NC1=O)[Si](C)(C)C2165.6Semi standard non polar33892256
Allantoin,2TMS,isomer #2C[Si](C)(C)NC(=O)N(C1NC(=O)NC1=O)[Si](C)(C)C2055.5Standard non polar33892256
Allantoin,2TMS,isomer #2C[Si](C)(C)NC(=O)N(C1NC(=O)NC1=O)[Si](C)(C)C4362.5Standard polar33892256
Allantoin,2TMS,isomer #3C[Si](C)(C)NC(=O)NC1C(=O)NC(=O)N1[Si](C)(C)C2171.6Semi standard non polar33892256
Allantoin,2TMS,isomer #3C[Si](C)(C)NC(=O)NC1C(=O)NC(=O)N1[Si](C)(C)C2043.4Standard non polar33892256
Allantoin,2TMS,isomer #3C[Si](C)(C)NC(=O)NC1C(=O)NC(=O)N1[Si](C)(C)C3795.7Standard polar33892256
Allantoin,2TMS,isomer #4C[Si](C)(C)NC(=O)NC1NC(=O)N([Si](C)(C)C)C1=O2171.1Semi standard non polar33892256
Allantoin,2TMS,isomer #4C[Si](C)(C)NC(=O)NC1NC(=O)N([Si](C)(C)C)C1=O2025.9Standard non polar33892256
Allantoin,2TMS,isomer #4C[Si](C)(C)NC(=O)NC1NC(=O)N([Si](C)(C)C)C1=O3740.6Standard polar33892256
Allantoin,2TMS,isomer #5C[Si](C)(C)N(C(N)=O)C1C(=O)NC(=O)N1[Si](C)(C)C2059.1Semi standard non polar33892256
Allantoin,2TMS,isomer #5C[Si](C)(C)N(C(N)=O)C1C(=O)NC(=O)N1[Si](C)(C)C1993.7Standard non polar33892256
Allantoin,2TMS,isomer #5C[Si](C)(C)N(C(N)=O)C1C(=O)NC(=O)N1[Si](C)(C)C3577.7Standard polar33892256
Allantoin,2TMS,isomer #6C[Si](C)(C)N1C(=O)NC(N(C(N)=O)[Si](C)(C)C)C1=O2038.7Semi standard non polar33892256
Allantoin,2TMS,isomer #6C[Si](C)(C)N1C(=O)NC(N(C(N)=O)[Si](C)(C)C)C1=O1965.2Standard non polar33892256
Allantoin,2TMS,isomer #6C[Si](C)(C)N1C(=O)NC(N(C(N)=O)[Si](C)(C)C)C1=O3505.5Standard polar33892256
Allantoin,2TMS,isomer #7C[Si](C)(C)N1C(=O)C(NC(N)=O)N([Si](C)(C)C)C1=O1960.9Semi standard non polar33892256
Allantoin,2TMS,isomer #7C[Si](C)(C)N1C(=O)C(NC(N)=O)N([Si](C)(C)C)C1=O1944.4Standard non polar33892256
Allantoin,2TMS,isomer #7C[Si](C)(C)N1C(=O)C(NC(N)=O)N([Si](C)(C)C)C1=O3236.2Standard polar33892256
Allantoin,3TMS,isomer #1C[Si](C)(C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C1NC(=O)NC1=O2238.7Semi standard non polar33892256
Allantoin,3TMS,isomer #1C[Si](C)(C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C1NC(=O)NC1=O2105.5Standard non polar33892256
Allantoin,3TMS,isomer #1C[Si](C)(C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C1NC(=O)NC1=O4016.9Standard polar33892256
Allantoin,3TMS,isomer #2C[Si](C)(C)N1C(=O)NC(=O)C1NC(=O)N([Si](C)(C)C)[Si](C)(C)C2230.5Semi standard non polar33892256
Allantoin,3TMS,isomer #2C[Si](C)(C)N1C(=O)NC(=O)C1NC(=O)N([Si](C)(C)C)[Si](C)(C)C2132.4Standard non polar33892256
Allantoin,3TMS,isomer #2C[Si](C)(C)N1C(=O)NC(=O)C1NC(=O)N([Si](C)(C)C)[Si](C)(C)C3662.1Standard polar33892256
Allantoin,3TMS,isomer #3C[Si](C)(C)N1C(=O)NC(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=O2226.1Semi standard non polar33892256
Allantoin,3TMS,isomer #3C[Si](C)(C)N1C(=O)NC(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=O2151.1Standard non polar33892256
Allantoin,3TMS,isomer #3C[Si](C)(C)N1C(=O)NC(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=O3532.3Standard polar33892256
Allantoin,3TMS,isomer #4C[Si](C)(C)NC(=O)N(C1C(=O)NC(=O)N1[Si](C)(C)C)[Si](C)(C)C2155.8Semi standard non polar33892256
Allantoin,3TMS,isomer #4C[Si](C)(C)NC(=O)N(C1C(=O)NC(=O)N1[Si](C)(C)C)[Si](C)(C)C2150.3Standard non polar33892256
Allantoin,3TMS,isomer #4C[Si](C)(C)NC(=O)N(C1C(=O)NC(=O)N1[Si](C)(C)C)[Si](C)(C)C3492.0Standard polar33892256
Allantoin,3TMS,isomer #5C[Si](C)(C)NC(=O)N(C1NC(=O)N([Si](C)(C)C)C1=O)[Si](C)(C)C2134.9Semi standard non polar33892256
Allantoin,3TMS,isomer #5C[Si](C)(C)NC(=O)N(C1NC(=O)N([Si](C)(C)C)C1=O)[Si](C)(C)C2145.1Standard non polar33892256
Allantoin,3TMS,isomer #5C[Si](C)(C)NC(=O)N(C1NC(=O)N([Si](C)(C)C)C1=O)[Si](C)(C)C3452.6Standard polar33892256
Allantoin,3TMS,isomer #6C[Si](C)(C)NC(=O)NC1C(=O)N([Si](C)(C)C)C(=O)N1[Si](C)(C)C2030.7Semi standard non polar33892256
Allantoin,3TMS,isomer #6C[Si](C)(C)NC(=O)NC1C(=O)N([Si](C)(C)C)C(=O)N1[Si](C)(C)C2026.6Standard non polar33892256
Allantoin,3TMS,isomer #6C[Si](C)(C)NC(=O)NC1C(=O)N([Si](C)(C)C)C(=O)N1[Si](C)(C)C2859.7Standard polar33892256
Allantoin,3TMS,isomer #7C[Si](C)(C)N1C(=O)C(N(C(N)=O)[Si](C)(C)C)N([Si](C)(C)C)C1=O1911.6Semi standard non polar33892256
Allantoin,3TMS,isomer #7C[Si](C)(C)N1C(=O)C(N(C(N)=O)[Si](C)(C)C)N([Si](C)(C)C)C1=O1966.7Standard non polar33892256
Allantoin,3TMS,isomer #7C[Si](C)(C)N1C(=O)C(N(C(N)=O)[Si](C)(C)C)N([Si](C)(C)C)C1=O2821.1Standard polar33892256
Allantoin,4TMS,isomer #1C[Si](C)(C)N1C(=O)NC(=O)C1N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2193.2Semi standard non polar33892256
Allantoin,4TMS,isomer #1C[Si](C)(C)N1C(=O)NC(=O)C1N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2230.3Standard non polar33892256
Allantoin,4TMS,isomer #1C[Si](C)(C)N1C(=O)NC(=O)C1N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3265.2Standard polar33892256
Allantoin,4TMS,isomer #2C[Si](C)(C)N1C(=O)NC(N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C1=O2169.2Semi standard non polar33892256
Allantoin,4TMS,isomer #2C[Si](C)(C)N1C(=O)NC(N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C1=O2222.8Standard non polar33892256
Allantoin,4TMS,isomer #2C[Si](C)(C)N1C(=O)NC(N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C1=O3213.9Standard polar33892256
Allantoin,4TMS,isomer #3C[Si](C)(C)N1C(=O)C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O1992.4Semi standard non polar33892256
Allantoin,4TMS,isomer #3C[Si](C)(C)N1C(=O)C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O2147.0Standard non polar33892256
Allantoin,4TMS,isomer #3C[Si](C)(C)N1C(=O)C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O2685.4Standard polar33892256
Allantoin,4TMS,isomer #4C[Si](C)(C)NC(=O)N(C1C(=O)N([Si](C)(C)C)C(=O)N1[Si](C)(C)C)[Si](C)(C)C1968.6Semi standard non polar33892256
Allantoin,4TMS,isomer #4C[Si](C)(C)NC(=O)N(C1C(=O)N([Si](C)(C)C)C(=O)N1[Si](C)(C)C)[Si](C)(C)C2109.3Standard non polar33892256
Allantoin,4TMS,isomer #4C[Si](C)(C)NC(=O)N(C1C(=O)N([Si](C)(C)C)C(=O)N1[Si](C)(C)C)[Si](C)(C)C2466.9Standard polar33892256
Allantoin,5TMS,isomer #1C[Si](C)(C)N1C(=O)C(N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O2074.0Semi standard non polar33892256
Allantoin,5TMS,isomer #1C[Si](C)(C)N1C(=O)C(N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O2234.0Standard non polar33892256
Allantoin,5TMS,isomer #1C[Si](C)(C)N1C(=O)C(N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O2294.4Standard polar33892256
Allantoin,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)NC1NC(=O)NC1=O2330.6Semi standard non polar33892256
Allantoin,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)NC1NC(=O)NC1=O2230.9Standard non polar33892256
Allantoin,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)NC1NC(=O)NC1=O4549.1Standard polar33892256
Allantoin,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(N)=O)C1NC(=O)NC1=O2267.4Semi standard non polar33892256
Allantoin,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(N)=O)C1NC(=O)NC1=O2166.8Standard non polar33892256
Allantoin,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(N)=O)C1NC(=O)NC1=O4178.2Standard polar33892256
Allantoin,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C(=O)NC(=O)C1NC(N)=O2325.3Semi standard non polar33892256
Allantoin,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C(=O)NC(=O)C1NC(N)=O2190.2Standard non polar33892256
Allantoin,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C(=O)NC(=O)C1NC(N)=O3923.8Standard polar33892256
Allantoin,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1C(=O)NC(NC(N)=O)C1=O2322.5Semi standard non polar33892256
Allantoin,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1C(=O)NC(NC(N)=O)C1=O2178.6Standard non polar33892256
Allantoin,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1C(=O)NC(NC(N)=O)C1=O3839.9Standard polar33892256
Allantoin,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)NC1NC(=O)NC1=O)[Si](C)(C)C(C)(C)C2613.1Semi standard non polar33892256
Allantoin,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)NC1NC(=O)NC1=O)[Si](C)(C)C(C)(C)C2497.5Standard non polar33892256
Allantoin,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)NC1NC(=O)NC1=O)[Si](C)(C)C(C)(C)C4272.8Standard polar33892256
Allantoin,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)N(C1NC(=O)NC1=O)[Si](C)(C)C(C)(C)C2611.0Semi standard non polar33892256
Allantoin,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)N(C1NC(=O)NC1=O)[Si](C)(C)C(C)(C)C2485.9Standard non polar33892256
Allantoin,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)N(C1NC(=O)NC1=O)[Si](C)(C)C(C)(C)C4033.6Standard polar33892256
Allantoin,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)NC1C(=O)NC(=O)N1[Si](C)(C)C(C)(C)C2664.5Semi standard non polar33892256
Allantoin,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)NC1C(=O)NC(=O)N1[Si](C)(C)C(C)(C)C2495.8Standard non polar33892256
Allantoin,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)NC1C(=O)NC(=O)N1[Si](C)(C)C(C)(C)C3685.2Standard polar33892256
Allantoin,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(=O)NC1NC(=O)N([Si](C)(C)C(C)(C)C)C1=O2653.1Semi standard non polar33892256
Allantoin,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(=O)NC1NC(=O)N([Si](C)(C)C(C)(C)C)C1=O2489.8Standard non polar33892256
Allantoin,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(=O)NC1NC(=O)N([Si](C)(C)C(C)(C)C)C1=O3522.1Standard polar33892256
Allantoin,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(N)=O)C1C(=O)NC(=O)N1[Si](C)(C)C(C)(C)C2544.7Semi standard non polar33892256
Allantoin,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(N)=O)C1C(=O)NC(=O)N1[Si](C)(C)C(C)(C)C2459.1Standard non polar33892256
Allantoin,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(N)=O)C1C(=O)NC(=O)N1[Si](C)(C)C(C)(C)C3501.0Standard polar33892256
Allantoin,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N1C(=O)NC(N(C(N)=O)[Si](C)(C)C(C)(C)C)C1=O2526.7Semi standard non polar33892256
Allantoin,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N1C(=O)NC(N(C(N)=O)[Si](C)(C)C(C)(C)C)C1=O2398.7Standard non polar33892256
Allantoin,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N1C(=O)NC(N(C(N)=O)[Si](C)(C)C(C)(C)C)C1=O3420.1Standard polar33892256
Allantoin,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N1C(=O)C(NC(N)=O)N([Si](C)(C)C(C)(C)C)C1=O2486.7Semi standard non polar33892256
Allantoin,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N1C(=O)C(NC(N)=O)N([Si](C)(C)C(C)(C)C)C1=O2385.1Standard non polar33892256
Allantoin,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N1C(=O)C(NC(N)=O)N([Si](C)(C)C(C)(C)C)C1=O3167.1Standard polar33892256
Allantoin,3TBDMS,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)C1NC(=O)NC1=O2848.4Semi standard non polar33892256
Allantoin,3TBDMS,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)C1NC(=O)NC1=O2721.9Standard non polar33892256
Allantoin,3TBDMS,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)C1NC(=O)NC1=O3806.7Standard polar33892256
Allantoin,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C(=O)NC(=O)C1NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2874.5Semi standard non polar33892256
Allantoin,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C(=O)NC(=O)C1NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2736.5Standard non polar33892256
Allantoin,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C(=O)NC(=O)C1NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3556.7Standard polar33892256
Allantoin,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C(=O)NC(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=O2834.4Semi standard non polar33892256
Allantoin,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C(=O)NC(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=O2751.5Standard non polar33892256
Allantoin,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C(=O)NC(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=O3411.1Standard polar33892256
Allantoin,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(=O)N(C1C(=O)NC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2856.3Semi standard non polar33892256
Allantoin,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(=O)N(C1C(=O)NC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2766.5Standard non polar33892256
Allantoin,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(=O)N(C1C(=O)NC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3403.5Standard polar33892256
Allantoin,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(=O)N(C1NC(=O)N([Si](C)(C)C(C)(C)C)C1=O)[Si](C)(C)C(C)(C)C2807.5Semi standard non polar33892256
Allantoin,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(=O)N(C1NC(=O)N([Si](C)(C)C(C)(C)C)C1=O)[Si](C)(C)C(C)(C)C2734.6Standard non polar33892256
Allantoin,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(=O)N(C1NC(=O)N([Si](C)(C)C(C)(C)C)C1=O)[Si](C)(C)C(C)(C)C3331.6Standard polar33892256
Allantoin,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(=O)NC1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C2714.1Semi standard non polar33892256
Allantoin,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(=O)NC1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C2634.2Standard non polar33892256
Allantoin,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(=O)NC1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C2893.8Standard polar33892256
Allantoin,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N1C(=O)C(N(C(N)=O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O2576.6Semi standard non polar33892256
Allantoin,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N1C(=O)C(N(C(N)=O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O2589.3Standard non polar33892256
Allantoin,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N1C(=O)C(N(C(N)=O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O2937.1Standard polar33892256
Allantoin,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C(=O)NC(=O)C1N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3058.5Semi standard non polar33892256
Allantoin,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C(=O)NC(=O)C1N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2995.2Standard non polar33892256
Allantoin,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C(=O)NC(=O)C1N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3259.5Standard polar33892256
Allantoin,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C(=O)NC(N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=O2996.1Semi standard non polar33892256
Allantoin,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C(=O)NC(N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=O2950.3Standard non polar33892256
Allantoin,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C(=O)NC(N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=O3210.2Standard polar33892256
Allantoin,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C(=O)C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O2875.7Semi standard non polar33892256
Allantoin,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C(=O)C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O2898.6Standard non polar33892256
Allantoin,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C(=O)C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O2869.6Standard polar33892256
Allantoin,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(=O)N(C1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2820.7Semi standard non polar33892256
Allantoin,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(=O)N(C1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2880.8Standard non polar33892256
Allantoin,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(=O)N(C1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2768.4Standard polar33892256
Allantoin,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C(=O)C(N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O3077.6Semi standard non polar33892256
Allantoin,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C(=O)C(N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O3159.4Standard non polar33892256
Allantoin,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C(=O)C(N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O2701.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Allantoin GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)splash10-0uds-0911000000-d6d990e16a15b9f272622014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Allantoin GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)splash10-0udi-0920000000-abb5512bfc08cbdd004f2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Allantoin GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)splash10-0f79-0900000000-bf39d4fc494ccd7227962014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Allantoin GC-MS (5 TMS)splash10-00kr-4911230000-f2112ac79e45fb821ab62014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Allantoin GC-MS (4 TMS)splash10-0f8i-3933100000-45367e01790bfc8afd6e2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Allantoin GC-MS (3 TMS)splash10-0zfr-4951100000-88808e71aea4d5ad78852014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Allantoin EI-B (Non-derivatized)splash10-0006-9100000000-5f4cd23ea44234e5a4552017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Allantoin EI-B (Non-derivatized)splash10-0006-9100000000-c9c0d8a7f1e5f105a9c32017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Allantoin GC-EI-TOF (Non-derivatized)splash10-0uds-0911000000-d6d990e16a15b9f272622017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Allantoin GC-EI-TOF (Non-derivatized)splash10-0f79-0900000000-bf39d4fc494ccd7227962017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Allantoin GC-MS (Non-derivatized)splash10-00kr-4911230000-f2112ac79e45fb821ab62017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Allantoin GC-MS (Non-derivatized)splash10-0f8i-3933100000-45367e01790bfc8afd6e2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Allantoin GC-MS (Non-derivatized)splash10-0zfr-4951100000-88808e71aea4d5ad78852017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allantoin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0296-9700000000-45ea72c639ca30cd77832016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allantoin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allantoin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0006-9200000000-5ad052308edfab7b8c5f2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Allantoin Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-02t9-8900000000-bb0a5fee22239a104e6f2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Allantoin Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-03dj-9000000000-09992debd5f3d399b9022012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Allantoin Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-01oy-9000000000-8fe7df22b2abb81b934a2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Allantoin EI-B (Unknown) , Positive-QTOFsplash10-0006-9100000000-08b1881abaf98821d2012012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Allantoin EI-B (HITACHI M-60) , Positive-QTOFsplash10-0006-9100000000-297710f62f96999461512012-08-31HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allantoin 10V, Positive-QTOFsplash10-066r-0900000000-4e30eec1c2a8c4cb7fa82015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allantoin 20V, Positive-QTOFsplash10-014i-5900000000-0e0e6cbea70e14292a572015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allantoin 40V, Positive-QTOFsplash10-006w-9000000000-d53fc563af9567f05b8a2015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allantoin 10V, Positive-QTOFsplash10-066r-0900000000-4e30eec1c2a8c4cb7fa82015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allantoin 20V, Positive-QTOFsplash10-014i-5900000000-0e0e6cbea70e14292a572015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allantoin 40V, Positive-QTOFsplash10-006w-9000000000-d53fc563af9567f05b8a2015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allantoin 10V, Positive-QTOFsplash10-066r-0900000000-4e30eec1c2a8c4cb7fa82015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allantoin 20V, Positive-QTOFsplash10-014i-5900000000-0e0e6cbea70e14292a572015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allantoin 40V, Positive-QTOFsplash10-006w-9000000000-d53fc563af9567f05b8a2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allantoin 10V, Positive-QTOFsplash10-066r-0900000000-4e30eec1c2a8c4cb7fa82015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allantoin 20V, Positive-QTOFsplash10-014i-5900000000-0e0e6cbea70e14292a572015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allantoin 40V, Positive-QTOFsplash10-006w-9000000000-d53fc563af9567f05b8a2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allantoin 10V, Negative-QTOFsplash10-03k9-9600000000-775f532f9c5d9acd1ee62015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allantoin 20V, Negative-QTOFsplash10-01vo-9400000000-a4e69e926b530e953cc32015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allantoin 40V, Negative-QTOFsplash10-0006-9000000000-4c973a5209a8104a49e32015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allantoin 10V, Negative-QTOFsplash10-03k9-9600000000-775f532f9c5d9acd1ee62015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allantoin 20V, Negative-QTOFsplash10-01vo-9400000000-a4e69e926b530e953cc32015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allantoin 40V, Negative-QTOFsplash10-0006-9000000000-4c973a5209a8104a49e32015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allantoin 10V, Negative-QTOFsplash10-03k9-9600000000-775f532f9c5d9acd1ee62015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allantoin 20V, Negative-QTOFsplash10-01vo-9400000000-a4e69e926b530e953cc32015-05-27Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)2012-12-04Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Experimental 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, experimental)2021-10-10Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 400 MHz, H2O, experimental)2012-12-05Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Cerebrospinal Fluid (CSF)
  • Feces
  • Saliva
  • Urine
Tissue Locations
  • Placenta
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified2.1 +/- 1.1 uMAdult (>18 years old)BothNormal details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Cerebrospinal Fluid (CSF)Detected and Quantified9.30 (5.60-13.0) uMAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedChildren (6 - 18 years old)Not SpecifiedNormal details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected and Quantified8.69 +/- 3.25 uMAdult (>18 years old)Male
Normal
    • Sugimoto et al. (...
 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
SalivaDetected and Quantified18.1 +/- 5.09 uMAdult (>18 years old)Not Specified
Normal
    • Sugimoto et al. (...
 details
SalivaDetected and Quantified18.9 +/- 4.50 uMAdult (>18 years old)BothNormal
    • Sugimoto et al. (...
 details
SalivaDetected and Quantified23.9 +/- 3.67 uMAdult (>18 years old)Female
Normal
    • Sugimoto et al. (...
 details
SalivaDetected and Quantified23.9 +/- 3.67 uMAdult (>18 years old)Not Specified
Normal
    • Sugimoto et al. (...
 details
SalivaDetected and Quantified24.0 +/- 4.41 uMAdult (>18 years old)Female
Normal
    • Sugimoto et al. (...
 details
SalivaDetected and Quantified27.5 +/- 5.12 uMAdult (>18 years old)Female
Normal
    • Sugimoto et al. (...
 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected and Quantified19.7 +/- 10.5 umol/mmol creatinineAdult (>18 years old)BothNormal
    • Geigy Scientific ...
 details
UrineDetected and Quantified1.27-15.82 umol/mmol creatinineAdult (>18 years old)BothNormal
    • David F. Putnam C...
 details
UrineDetected and Quantified25.422 +/- 19.755 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Normal
    • Analysis of 30 no...
 details
UrineDetected and Quantified15.4 (4.9-29.3) umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified16.48 (12.33-22.54) umol/mmol creatinineNewborn (0-30 days old)Both
Normal
    • Analysis of 40 NI...
 details
UrineDetected and Quantified11.00 +/- 6.4 umol/mmol creatinineAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified20.5 +/- 6.5 uMAdult (>18 years old)BothChronic Renal Failure details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Schizophrenia		 details
Cerebrospinal Fluid (CSF)Detected and Quantified41.3 (21.7-60.9) uMAdult (>18 years old)Both
Meningitis		 details
FecesDetected but not QuantifiedNot QuantifiedChildren (6 - 18 years old)BothCrohns disease details
FecesDetected but not QuantifiedNot QuantifiedChildren (6 - 18 years old)Not SpecifiedCrohns disease details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
FecesDetected but not QuantifiedNot QuantifiedChildren (6 - 18 years old)Not SpecifiedUlcerative colitis details
FecesDetected but not QuantifiedNot QuantifiedChildren (6 - 18 years old)Not SpecifiedUnclassified IBD details
SalivaDetected and Quantified17.1 +/- 5.00 uMAdult (>18 years old)BothTooth alignment disorders
    • Sugimoto et al. (...
 details
UrineDetected and Quantified16.797 +/- 7.772 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Eosinophilic esophagitis
    • Analysis of 30 no...
 details
Associated Disorders and Diseases
Disease References
Chronic renal failure
  1. Kand'ar R, Zakova P: Allantoin as a marker of oxidative stress in human erythrocytes. Clin Chem Lab Med. 2008;46(9):1270-4. doi: 10.1515/CCLM.2008.244. [PubMed:18636793 ]
Schizophrenia
  1. Xuan J, Pan G, Qiu Y, Yang L, Su M, Liu Y, Chen J, Feng G, Fang Y, Jia W, Xing Q, He L: Metabolomic profiling to identify potential serum biomarkers for schizophrenia and risperidone action. J Proteome Res. 2011 Dec 2;10(12):5433-43. doi: 10.1021/pr2006796. Epub 2011 Nov 8. [PubMed:22007635 ]
Meningitis
  1. Kastenbauer S, Koedel U, Becker BF, Pfister HW: Oxidative stress in bacterial meningitis in humans. Neurology. 2002 Jan 22;58(2):186-91. [PubMed:11805243 ]
Crohn's disease
  1. Kolho KL, Pessia A, Jaakkola T, de Vos WM, Velagapudi V: Faecal and Serum Metabolomics in Paediatric Inflammatory Bowel Disease. J Crohns Colitis. 2017 Mar 1;11(3):321-334. doi: 10.1093/ecco-jcc/jjw158. [PubMed:27609529 ]
Ulcerative colitis
  1. Kolho KL, Pessia A, Jaakkola T, de Vos WM, Velagapudi V: Faecal and Serum Metabolomics in Paediatric Inflammatory Bowel Disease. J Crohns Colitis. 2017 Mar 1;11(3):321-334. doi: 10.1093/ecco-jcc/jjw158. [PubMed:27609529 ]
Colorectal cancer
  1. Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Eosinophilic esophagitis
  1. Slae, M., Huynh, H., Wishart, D.S. (2014). Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work). NA.
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB001613
KNApSAcK IDC00007468
Chemspider ID199
KEGG Compound IDC01551
BioCyc IDALLANTOIN
BiGG IDNot Available
Wikipedia LinkAllantoin
METLIN ID89
PubChem Compound204
PDB IDNot Available
ChEBI ID15676
Food Biomarker OntologyNot Available
VMH IDALLTN
MarkerDB IDMDB00000166
Good Scents IDrw1068121
References
Synthesis ReferenceDu, Niansheng; Yang, Jianhua; Rena, Kasimu. Method for isolation of allantoin from Cistanche deserticola. Faming Zhuanli Shenqing Gongkai Shuomingshu (2006), 5pp.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Ohdoi C, Nyhan WL, Kuhara T: Chemical diagnosis of Lesch-Nyhan syndrome using gas chromatography-mass spectrometry detection. J Chromatogr B Analyt Technol Biomed Life Sci. 2003 Jul 15;792(1):123-30. [PubMed:12829005 ]
  2. Kastenbauer S, Koedel U, Becker BF, Pfister HW: Oxidative stress in bacterial meningitis in humans. Neurology. 2002 Jan 22;58(2):186-91. [PubMed:11805243 ]
  3. Lagendijk J, Ubbink JB, Vermaak WJ: The determination of allantoin, a possible indicator of oxidant status, in human plasma. J Chromatogr Sci. 1995 Apr;33(4):186-93. [PubMed:7738135 ]
  4. Goldman SC, Holcenberg JS, Finklestein JZ, Hutchinson R, Kreissman S, Johnson FL, Tou C, Harvey E, Morris E, Cairo MS: A randomized comparison between rasburicase and allopurinol in children with lymphoma or leukemia at high risk for tumor lysis. Blood. 2001 May 15;97(10):2998-3003. [PubMed:11342423 ]
  5. Kand'ar R, Zakova P, Muzakova V: Monitoring of antioxidant properties of uric acid in humans for a consideration measuring of levels of allantoin in plasma by liquid chromatography. Clin Chim Acta. 2006 Mar;365(1-2):249-56. Epub 2005 Sep 27. [PubMed:16194528 ]
  6. Pavitt DV, de Fonseka S, Al-Khalaf N, Cam JM, Reaveley DA: Assay of serum allantoin in humans by gas chromatography-mass spectrometry. Clin Chim Acta. 2002 Apr;318(1-2):63-70. [PubMed:11880113 ]
  7. Alfazema LN, Howells S, Perrett D: Determination of allantoin in biofluids using micellar electrokinetic capillary chromatography. J Chromatogr A. 1998 Aug 21;817(1-2):345-52. [PubMed:9764504 ]
  8. Becker BF, Kastenbauer S, Kodel U, Kiesl D, Pfister HW: Urate oxidation in CSF and blood of patients with inflammatory disorders of the nervous system. Nucleosides Nucleotides Nucleic Acids. 2004 Oct;23(8-9):1201-4. [PubMed:15571231 ]
  9. Grootveld M, Halliwell B: Measurement of allantoin and uric acid in human body fluids. A potential index of free-radical reactions in vivo? Biochem J. 1987 May 1;243(3):803-8. [PubMed:3663100 ]
  10. Goelzer A, Bekkal Brikci F, Martin-Verstraete I, Noirot P, Bessieres P, Aymerich S, Fromion V: Reconstruction and analysis of the genetic and metabolic regulatory networks of the central metabolism of Bacillus subtilis. BMC Syst Biol. 2008 Feb 26;2:20. doi: 10.1186/1752-0509-2-20. [PubMed:18302748 ]
  11. Navone L, Casati P, Licona-Cassani C, Marcellin E, Nielsen LK, Rodriguez E, Gramajo H: Allantoin catabolism influences the production of antibiotics in Streptomyces coelicolor. Appl Microbiol Biotechnol. 2014 Jan;98(1):351-60. doi: 10.1007/s00253-013-5372-1. Epub 2013 Nov 29. [PubMed:24292080 ]
  12. Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Enzymes

Enzyme Details
1. Putative 2-oxo-4-hydroxy-4-carboxy-5-ureidoimidazoline decarboxylase
General function:
Not Available
Specific function:
Catalyzes the stereoselective decarboxylation of 2-oxo-4-hydroxy-4-carboxy-5-ureidoimidazoline (OHCU) to (S)-allantoin (Potential).
Gene Name:
PRHOXNB
Uniprot ID:
A6NGE7
Molecular weight:
19129.52
Reactions
2-Oxo-4-hydroxy-4-carboxy-5-ureidoimidazoline → Allantoin + CO(2)details