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Showing metabocard for Allantoic acid (HMDB0001209)

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enzymes (1) Show 1 protein
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-02-21 17:15:31 UTC
HMDB IDHMDB0001209
Secondary Accession Numbers
  • HMDB01209
Metabolite Identification
Common NameAllantoic acid
DescriptionAllantoic acid, also known as diureidoacetate or allantoate, belongs to the class of organic compounds known as n-carbamoyl-alpha amino acids. N-carbamoyl-alpha amino acids are compounds containing an alpha amino acid which bears an carbamoyl group at its terminal nitrogen atom. Allantoic acid exists in all living species, ranging from bacteria to plants to humans. Allantoic acid has been detected, but not quantified in, several different foods, such as peaches (Prunus persica), sea-buckthornberries (Hippophae rhamnoides), garden tomatoes (Solanum lycopersicum), asparagus (Asparagus officinalis), and oats (Avena sativa). This could make allantoic acid a potential biomarker for the consumption of these foods. Allantoic acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Allantoic acid.
Structure
Data?1676999731
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001209 (Allantoic acid)


  Mrv1652309042000192D          

 12 11  0  0  0  0            999 V2000
    0.0000   -0.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126   -0.6860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7126   -0.6860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7126    0.9627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    0.9627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414   -0.6860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.5496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414   -0.6860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.5496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
M  END
Download

3D MOL for HMDB0001209 (Allantoic acid)

HMDB0001209
     RDKit          3D
Allantoic acid
 20 19  0  0  0  0  0  0  0  0999 V2000
    3.5158    0.6337    0.8336 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919   -0.0431    0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1326   -1.1550    1.1427 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2593    0.4589   -0.2406 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -0.2753   -0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334    0.4136   -0.0246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0458   -0.0580    0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1833    0.6907    1.2691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8525   -1.1515    1.4842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1352   -0.6597   -1.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7076   -0.3374   -2.7570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2497   -1.3767   -2.2486 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9429    1.2261    0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0302    0.5726    1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3913    1.3727   -0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053   -1.2246    0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3192    1.3443   -0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4853    0.8640    2.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7566    1.0948    0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2756   -2.3903   -2.1919 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  1  0
  7  9  2  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  8 18  1  0
  8 19  1  0
 12 20  1  0
M  END
Download

3D SDF for HMDB0001209 (Allantoic acid)


  Mrv1652309042000192D          

 12 11  0  0  0  0            999 V2000
    0.0000   -0.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126   -0.6860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7126   -0.6860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7126    0.9627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    0.9627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414   -0.6860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.5496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414   -0.6860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.5496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001209

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)

> <INCHI_KEY>
NUCLJNSWZCHRKL-UHFFFAOYSA-N

> <FORMULA>
C4H8N4O4

> <MOLECULAR_WEIGHT>
176.1307

> <EXACT_MASS>
176.054554764

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.589637369325168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2-bis(carbamoylamino)acetic acid

> <ALOGPS_LOGP>
-2.12

> <JCHEM_LOGP>
-2.572494902

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.932920209741354

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2398093493303493

> <JCHEM_PKA_STRONGEST_BASIC>
-3.113917117608129

> <JCHEM_POLAR_SURFACE_AREA>
147.54

> <JCHEM_REFRACTIVITY>
35.100300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
allantoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0001209 (Allantoic acid)

HMDB0001209
     RDKit          3D
Allantoic acid
 20 19  0  0  0  0  0  0  0  0999 V2000
    3.5158    0.6337    0.8336 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919   -0.0431    0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1326   -1.1550    1.1427 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2593    0.4589   -0.2406 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -0.2753   -0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334    0.4136   -0.0246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0458   -0.0580    0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1833    0.6907    1.2691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8525   -1.1515    1.4842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1352   -0.6597   -1.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7076   -0.3374   -2.7570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2497   -1.3767   -2.2486 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9429    1.2261    0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0302    0.5726    1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3913    1.3727   -0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053   -1.2246    0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3192    1.3443   -0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4853    0.8640    2.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7566    1.0948    0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2756   -2.3903   -2.1919 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  1  0
  7  9  2  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  8 18  1  0
  8 19  1  0
 12 20  1  0
M  END
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PDB for HMDB0001209 (Allantoic acid)

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0       0.000  -0.517   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -1.330  -1.281   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0       1.330  -1.281   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       0.000   1.026   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -0.517   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.517   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.330   1.797   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.330   1.797   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      -3.997  -1.281   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      -2.667   1.026   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       3.997  -1.281   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       2.667   1.026   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5                                                       
CONECT    3    1    6                                                       
CONECT    4    1    7    8                                                  
CONECT    5    2    9   10                                                  
CONECT    6    3   11   12                                                  
CONECT    7    4                                                            
CONECT    8    4                                                            
CONECT    9    5                                                            
CONECT   10    5                                                            
CONECT   11    6                                                            
CONECT   12    6                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0001209 (Allantoic acid)

COMPND    HMDB0001209
HETATM    1  N1  UNL     1       3.516   0.634   0.834  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.292  -0.043   0.586  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.133  -1.155   1.143  1.00  0.00           O  
HETATM    4  N2  UNL     1       1.259   0.459  -0.241  1.00  0.00           N  
HETATM    5  C2  UNL     1       0.060  -0.275  -0.443  1.00  0.00           C  
HETATM    6  N3  UNL     1      -1.133   0.414  -0.025  1.00  0.00           N  
HETATM    7  C3  UNL     1      -2.046  -0.058   0.929  1.00  0.00           C  
HETATM    8  N4  UNL     1      -3.183   0.691   1.269  1.00  0.00           N  
HETATM    9  O2  UNL     1      -1.852  -1.151   1.484  1.00  0.00           O  
HETATM   10  C4  UNL     1      -0.135  -0.660  -1.877  1.00  0.00           C  
HETATM   11  O3  UNL     1       0.708  -0.337  -2.757  1.00  0.00           O  
HETATM   12  O4  UNL     1      -1.250  -1.377  -2.249  1.00  0.00           O  
HETATM   13  H1  UNL     1       3.943   1.226   0.094  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.030   0.573   1.739  1.00  0.00           H  
HETATM   15  H3  UNL     1       1.391   1.373  -0.698  1.00  0.00           H  
HETATM   16  H4  UNL     1       0.105  -1.225   0.127  1.00  0.00           H  
HETATM   17  H5  UNL     1      -1.319   1.344  -0.482  1.00  0.00           H  
HETATM   18  H6  UNL     1      -3.485   0.864   2.255  1.00  0.00           H  
HETATM   19  H7  UNL     1      -3.757   1.095   0.503  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.276  -2.390  -2.192  1.00  0.00           H  
CONECT    1    2   13   14
CONECT    2    3    3    4
CONECT    4    5   15
CONECT    5    6   10   16
CONECT    6    7   17
CONECT    7    8    9    9
CONECT    8   18   19
CONECT   10   11   11   12
CONECT   12   20
END
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SMILES for HMDB0001209 (Allantoic acid)

NC(=O)NC(NC(N)=O)C(O)=O
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INCHI for HMDB0001209 (Allantoic acid)

InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Bis[(aminocarbonyl)amino]acetic acidChEBI
Diureidoacetic acidChEBI
Bis[(aminocarbonyl)amino]acetateGenerator
DiureidoacetateGenerator
AllantoateGenerator
Allantoic acid, monosodium saltMeSH, HMDB
Chemical FormulaC4H8N4O4
Average Molecular Weight176.1307
Monoisotopic Molecular Weight176.054554764
IUPAC Name2,2-bis(carbamoylamino)acetic acid
Traditional Nameallantoic acid
CAS Registry Number99-16-1
SMILES
NC(=O)NC(NC(N)=O)C(O)=O
InChI Identifier
InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)
InChI KeyNUCLJNSWZCHRKL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-carbamoyl-alpha amino acids. N-carbamoyl-alpha amino acids are compounds containing an alpha amino acid which bears an carbamoyl group at its terminal nitrogen atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-carbamoyl-alpha amino acids
Alternative Parents
Substituents
  • N-carbamoyl-alpha-amino acid
  • Urea
  • Carbonic acid derivative
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • 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 effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point180 - 181 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000000 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility6.7 g/LALOGPS
logP-2.1ALOGPS
logP-2.6ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)3.24ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area147.54 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity35.1 m³·mol⁻¹ChemAxon
Polarizability14.59 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
DarkChem[M+H]+139.22831661259
DarkChem[M-H]-133.04731661259
AllCCS[M+H]+140.12132859911
AllCCS[M-H]-131.41232859911
DeepCCS[M+H]+128.68430932474
DeepCCS[M-H]-124.85530932474
DeepCCS[M-2H]-162.20830932474
DeepCCS[M+Na]+137.66730932474
AllCCS[M+H]+140.132859911
AllCCS[M+H-H2O]+136.432859911
AllCCS[M+NH4]+143.632859911
AllCCS[M+Na]+144.632859911
AllCCS[M-H]-131.432859911
AllCCS[M+Na-2H]-133.032859911
AllCCS[M+HCOO]-134.832859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.1.5 minutes32390414
Predicted by Siyang on May 30, 202210.347 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20228.27 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid482.0 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid469.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid378.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid21.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid239.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid151.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid304.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid233.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1048.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid645.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid45.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid750.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid233.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid433.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate828.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA645.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water478.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Allantoic acidNC(=O)NC(NC(N)=O)C(O)=O2939.3Standard polar33892256
Allantoic acidNC(=O)NC(NC(N)=O)C(O)=O1637.4Standard non polar33892256
Allantoic acidNC(=O)NC(NC(N)=O)C(O)=O2456.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Allantoic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)C(NC(N)=O)NC(N)=O2010.8Semi standard non polar33892256
Allantoic acid,1TMS,isomer #2C[Si](C)(C)NC(=O)NC(NC(N)=O)C(=O)O2111.1Semi standard non polar33892256
Allantoic acid,1TMS,isomer #3C[Si](C)(C)N(C(N)=O)C(NC(N)=O)C(=O)O2053.8Semi standard non polar33892256
Allantoic acid,2TMS,isomer #1C[Si](C)(C)NC(=O)NC(NC(N)=O)C(=O)O[Si](C)(C)C2146.8Semi standard non polar33892256
Allantoic acid,2TMS,isomer #1C[Si](C)(C)NC(=O)NC(NC(N)=O)C(=O)O[Si](C)(C)C1925.2Standard non polar33892256
Allantoic acid,2TMS,isomer #1C[Si](C)(C)NC(=O)NC(NC(N)=O)C(=O)O[Si](C)(C)C3682.8Standard polar33892256
Allantoic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)C(NC(N)=O)N(C(N)=O)[Si](C)(C)C2037.6Semi standard non polar33892256
Allantoic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)C(NC(N)=O)N(C(N)=O)[Si](C)(C)C1934.0Standard non polar33892256
Allantoic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)C(NC(N)=O)N(C(N)=O)[Si](C)(C)C3741.7Standard polar33892256
Allantoic acid,2TMS,isomer #3C[Si](C)(C)NC(=O)NC(NC(=O)N[Si](C)(C)C)C(=O)O2283.5Semi standard non polar33892256
Allantoic acid,2TMS,isomer #3C[Si](C)(C)NC(=O)NC(NC(=O)N[Si](C)(C)C)C(=O)O1997.7Standard non polar33892256
Allantoic acid,2TMS,isomer #3C[Si](C)(C)NC(=O)NC(NC(=O)N[Si](C)(C)C)C(=O)O3746.0Standard polar33892256
Allantoic acid,2TMS,isomer #4C[Si](C)(C)N(C(=O)NC(NC(N)=O)C(=O)O)[Si](C)(C)C2193.9Semi standard non polar33892256
Allantoic acid,2TMS,isomer #4C[Si](C)(C)N(C(=O)NC(NC(N)=O)C(=O)O)[Si](C)(C)C2043.4Standard non polar33892256
Allantoic acid,2TMS,isomer #4C[Si](C)(C)N(C(=O)NC(NC(N)=O)C(=O)O)[Si](C)(C)C3978.4Standard polar33892256
Allantoic acid,2TMS,isomer #5C[Si](C)(C)NC(=O)N(C(NC(N)=O)C(=O)O)[Si](C)(C)C2114.2Semi standard non polar33892256
Allantoic acid,2TMS,isomer #5C[Si](C)(C)NC(=O)N(C(NC(N)=O)C(=O)O)[Si](C)(C)C1974.5Standard non polar33892256
Allantoic acid,2TMS,isomer #5C[Si](C)(C)NC(=O)N(C(NC(N)=O)C(=O)O)[Si](C)(C)C3730.2Standard polar33892256
Allantoic acid,2TMS,isomer #6C[Si](C)(C)NC(=O)NC(C(=O)O)N(C(N)=O)[Si](C)(C)C2165.3Semi standard non polar33892256
Allantoic acid,2TMS,isomer #6C[Si](C)(C)NC(=O)NC(C(=O)O)N(C(N)=O)[Si](C)(C)C1875.8Standard non polar33892256
Allantoic acid,2TMS,isomer #6C[Si](C)(C)NC(=O)NC(C(=O)O)N(C(N)=O)[Si](C)(C)C3584.8Standard polar33892256
Allantoic acid,2TMS,isomer #7C[Si](C)(C)N(C(N)=O)C(C(=O)O)N(C(N)=O)[Si](C)(C)C2078.7Semi standard non polar33892256
Allantoic acid,2TMS,isomer #7C[Si](C)(C)N(C(N)=O)C(C(=O)O)N(C(N)=O)[Si](C)(C)C1859.5Standard non polar33892256
Allantoic acid,2TMS,isomer #7C[Si](C)(C)N(C(N)=O)C(C(=O)O)N(C(N)=O)[Si](C)(C)C3681.8Standard polar33892256
Allantoic acid,3TMS,isomer #1C[Si](C)(C)NC(=O)NC(NC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C2249.1Semi standard non polar33892256
Allantoic acid,3TMS,isomer #1C[Si](C)(C)NC(=O)NC(NC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C1923.5Standard non polar33892256
Allantoic acid,3TMS,isomer #1C[Si](C)(C)NC(=O)NC(NC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C3200.0Standard polar33892256
Allantoic acid,3TMS,isomer #10C[Si](C)(C)NC(=O)N(C(C(=O)O)N(C(N)=O)[Si](C)(C)C)[Si](C)(C)C2085.5Semi standard non polar33892256
Allantoic acid,3TMS,isomer #10C[Si](C)(C)NC(=O)N(C(C(=O)O)N(C(N)=O)[Si](C)(C)C)[Si](C)(C)C1941.2Standard non polar33892256
Allantoic acid,3TMS,isomer #10C[Si](C)(C)NC(=O)N(C(C(=O)O)N(C(N)=O)[Si](C)(C)C)[Si](C)(C)C3210.2Standard polar33892256
Allantoic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C(NC(N)=O)NC(=O)N([Si](C)(C)C)[Si](C)(C)C2155.0Semi standard non polar33892256
Allantoic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C(NC(N)=O)NC(=O)N([Si](C)(C)C)[Si](C)(C)C1993.6Standard non polar33892256
Allantoic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C(NC(N)=O)NC(=O)N([Si](C)(C)C)[Si](C)(C)C3396.8Standard polar33892256
Allantoic acid,3TMS,isomer #3C[Si](C)(C)NC(=O)N(C(NC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C2070.0Semi standard non polar33892256
Allantoic acid,3TMS,isomer #3C[Si](C)(C)NC(=O)N(C(NC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C1939.1Standard non polar33892256
Allantoic acid,3TMS,isomer #3C[Si](C)(C)NC(=O)N(C(NC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C3328.8Standard polar33892256
Allantoic acid,3TMS,isomer #4C[Si](C)(C)NC(=O)NC(C(=O)O[Si](C)(C)C)N(C(N)=O)[Si](C)(C)C2083.4Semi standard non polar33892256
Allantoic acid,3TMS,isomer #4C[Si](C)(C)NC(=O)NC(C(=O)O[Si](C)(C)C)N(C(N)=O)[Si](C)(C)C1877.9Standard non polar33892256
Allantoic acid,3TMS,isomer #4C[Si](C)(C)NC(=O)NC(C(=O)O[Si](C)(C)C)N(C(N)=O)[Si](C)(C)C3260.8Standard polar33892256
Allantoic acid,3TMS,isomer #5C[Si](C)(C)OC(=O)C(N(C(N)=O)[Si](C)(C)C)N(C(N)=O)[Si](C)(C)C1990.6Semi standard non polar33892256
Allantoic acid,3TMS,isomer #5C[Si](C)(C)OC(=O)C(N(C(N)=O)[Si](C)(C)C)N(C(N)=O)[Si](C)(C)C1888.0Standard non polar33892256
Allantoic acid,3TMS,isomer #5C[Si](C)(C)OC(=O)C(N(C(N)=O)[Si](C)(C)C)N(C(N)=O)[Si](C)(C)C3482.2Standard polar33892256
Allantoic acid,3TMS,isomer #6C[Si](C)(C)NC(=O)NC(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2325.6Semi standard non polar33892256
Allantoic acid,3TMS,isomer #6C[Si](C)(C)NC(=O)NC(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2028.5Standard non polar33892256
Allantoic acid,3TMS,isomer #6C[Si](C)(C)NC(=O)NC(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O3315.4Standard polar33892256
Allantoic acid,3TMS,isomer #7C[Si](C)(C)NC(=O)NC(C(=O)O)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C2195.1Semi standard non polar33892256
Allantoic acid,3TMS,isomer #7C[Si](C)(C)NC(=O)NC(C(=O)O)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C1974.6Standard non polar33892256
Allantoic acid,3TMS,isomer #7C[Si](C)(C)NC(=O)NC(C(=O)O)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C3173.6Standard polar33892256
Allantoic acid,3TMS,isomer #8C[Si](C)(C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(NC(N)=O)C(=O)O2198.9Semi standard non polar33892256
Allantoic acid,3TMS,isomer #8C[Si](C)(C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(NC(N)=O)C(=O)O2048.1Standard non polar33892256
Allantoic acid,3TMS,isomer #8C[Si](C)(C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(NC(N)=O)C(=O)O3411.5Standard polar33892256
Allantoic acid,3TMS,isomer #9C[Si](C)(C)N(C(N)=O)C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2188.5Semi standard non polar33892256
Allantoic acid,3TMS,isomer #9C[Si](C)(C)N(C(N)=O)C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O1987.9Standard non polar33892256
Allantoic acid,3TMS,isomer #9C[Si](C)(C)N(C(N)=O)C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O3367.1Standard polar33892256
Allantoic acid,4TMS,isomer #1C[Si](C)(C)NC(=O)NC(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2246.5Semi standard non polar33892256
Allantoic acid,4TMS,isomer #1C[Si](C)(C)NC(=O)NC(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C1992.2Standard non polar33892256
Allantoic acid,4TMS,isomer #1C[Si](C)(C)NC(=O)NC(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2883.1Standard polar33892256
Allantoic acid,4TMS,isomer #10C[Si](C)(C)N(C(N)=O)C(C(=O)O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2198.6Semi standard non polar33892256
Allantoic acid,4TMS,isomer #10C[Si](C)(C)N(C(N)=O)C(C(=O)O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2040.0Standard non polar33892256
Allantoic acid,4TMS,isomer #10C[Si](C)(C)N(C(N)=O)C(C(=O)O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3005.3Standard polar33892256
Allantoic acid,4TMS,isomer #2C[Si](C)(C)NC(=O)NC(C(=O)O[Si](C)(C)C)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C2161.0Semi standard non polar33892256
Allantoic acid,4TMS,isomer #2C[Si](C)(C)NC(=O)NC(C(=O)O[Si](C)(C)C)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C1970.8Standard non polar33892256
Allantoic acid,4TMS,isomer #2C[Si](C)(C)NC(=O)NC(C(=O)O[Si](C)(C)C)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C2802.7Standard polar33892256
Allantoic acid,4TMS,isomer #3C[Si](C)(C)OC(=O)C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(N)=O)[Si](C)(C)C2102.3Semi standard non polar33892256
Allantoic acid,4TMS,isomer #3C[Si](C)(C)OC(=O)C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(N)=O)[Si](C)(C)C1979.5Standard non polar33892256
Allantoic acid,4TMS,isomer #3C[Si](C)(C)OC(=O)C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(N)=O)[Si](C)(C)C3101.6Standard polar33892256
Allantoic acid,4TMS,isomer #4C[Si](C)(C)OC(=O)C(NC(N)=O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2132.5Semi standard non polar33892256
Allantoic acid,4TMS,isomer #4C[Si](C)(C)OC(=O)C(NC(N)=O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2027.7Standard non polar33892256
Allantoic acid,4TMS,isomer #4C[Si](C)(C)OC(=O)C(NC(N)=O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3085.7Standard polar33892256
Allantoic acid,4TMS,isomer #5C[Si](C)(C)NC(=O)N(C(C(=O)O[Si](C)(C)C)N(C(N)=O)[Si](C)(C)C)[Si](C)(C)C2074.7Semi standard non polar33892256
Allantoic acid,4TMS,isomer #5C[Si](C)(C)NC(=O)N(C(C(=O)O[Si](C)(C)C)N(C(N)=O)[Si](C)(C)C)[Si](C)(C)C1945.3Standard non polar33892256
Allantoic acid,4TMS,isomer #5C[Si](C)(C)NC(=O)N(C(C(=O)O[Si](C)(C)C)N(C(N)=O)[Si](C)(C)C)[Si](C)(C)C3021.9Standard polar33892256
Allantoic acid,4TMS,isomer #6C[Si](C)(C)N(C(=O)NC(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C2294.4Semi standard non polar33892256
Allantoic acid,4TMS,isomer #6C[Si](C)(C)N(C(=O)NC(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C2093.1Standard non polar33892256
Allantoic acid,4TMS,isomer #6C[Si](C)(C)N(C(=O)NC(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C3000.1Standard polar33892256
Allantoic acid,4TMS,isomer #7C[Si](C)(C)NC(=O)N(C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C2202.5Semi standard non polar33892256
Allantoic acid,4TMS,isomer #7C[Si](C)(C)NC(=O)N(C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C2056.3Standard non polar33892256
Allantoic acid,4TMS,isomer #7C[Si](C)(C)NC(=O)N(C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C2891.9Standard polar33892256
Allantoic acid,4TMS,isomer #8C[Si](C)(C)NC(=O)NC(C(=O)O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2262.9Semi standard non polar33892256
Allantoic acid,4TMS,isomer #8C[Si](C)(C)NC(=O)NC(C(=O)O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2016.1Standard non polar33892256
Allantoic acid,4TMS,isomer #8C[Si](C)(C)NC(=O)NC(C(=O)O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2818.5Standard polar33892256
Allantoic acid,4TMS,isomer #9C[Si](C)(C)NC(=O)N(C(C(=O)O)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2133.2Semi standard non polar33892256
Allantoic acid,4TMS,isomer #9C[Si](C)(C)NC(=O)N(C(C(=O)O)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2046.4Standard non polar33892256
Allantoic acid,4TMS,isomer #9C[Si](C)(C)NC(=O)N(C(C(=O)O)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2737.4Standard polar33892256
Allantoic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)N([Si](C)(C)C)[Si](C)(C)C2253.7Semi standard non polar33892256
Allantoic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)N([Si](C)(C)C)[Si](C)(C)C2093.0Standard non polar33892256
Allantoic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)N([Si](C)(C)C)[Si](C)(C)C2659.9Standard polar33892256
Allantoic acid,5TMS,isomer #2C[Si](C)(C)NC(=O)N(C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2183.2Semi standard non polar33892256
Allantoic acid,5TMS,isomer #2C[Si](C)(C)NC(=O)N(C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2072.9Standard non polar33892256
Allantoic acid,5TMS,isomer #2C[Si](C)(C)NC(=O)N(C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2609.3Standard polar33892256
Allantoic acid,5TMS,isomer #3C[Si](C)(C)NC(=O)NC(C(=O)O[Si](C)(C)C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2230.8Semi standard non polar33892256
Allantoic acid,5TMS,isomer #3C[Si](C)(C)NC(=O)NC(C(=O)O[Si](C)(C)C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2062.1Standard non polar33892256
Allantoic acid,5TMS,isomer #3C[Si](C)(C)NC(=O)NC(C(=O)O[Si](C)(C)C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2531.6Standard polar33892256
Allantoic acid,5TMS,isomer #4C[Si](C)(C)NC(=O)N(C(C(=O)O[Si](C)(C)C)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2167.4Semi standard non polar33892256
Allantoic acid,5TMS,isomer #4C[Si](C)(C)NC(=O)N(C(C(=O)O[Si](C)(C)C)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2054.4Standard non polar33892256
Allantoic acid,5TMS,isomer #4C[Si](C)(C)NC(=O)N(C(C(=O)O[Si](C)(C)C)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2506.6Standard polar33892256
Allantoic acid,5TMS,isomer #5C[Si](C)(C)OC(=O)C(N(C(N)=O)[Si](C)(C)C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2180.0Semi standard non polar33892256
Allantoic acid,5TMS,isomer #5C[Si](C)(C)OC(=O)C(N(C(N)=O)[Si](C)(C)C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2085.4Standard non polar33892256
Allantoic acid,5TMS,isomer #5C[Si](C)(C)OC(=O)C(N(C(N)=O)[Si](C)(C)C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2861.7Standard polar33892256
Allantoic acid,5TMS,isomer #6C[Si](C)(C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2323.7Semi standard non polar33892256
Allantoic acid,5TMS,isomer #6C[Si](C)(C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2155.5Standard non polar33892256
Allantoic acid,5TMS,isomer #6C[Si](C)(C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2611.2Standard polar33892256
Allantoic acid,5TMS,isomer #7C[Si](C)(C)NC(=O)N(C(C(=O)O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2247.7Semi standard non polar33892256
Allantoic acid,5TMS,isomer #7C[Si](C)(C)NC(=O)N(C(C(=O)O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2154.8Standard non polar33892256
Allantoic acid,5TMS,isomer #7C[Si](C)(C)NC(=O)N(C(C(=O)O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2517.6Standard polar33892256
Allantoic acid,6TMS,isomer #1C[Si](C)(C)OC(=O)C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2294.3Semi standard non polar33892256
Allantoic acid,6TMS,isomer #1C[Si](C)(C)OC(=O)C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2197.4Standard non polar33892256
Allantoic acid,6TMS,isomer #1C[Si](C)(C)OC(=O)C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2358.0Standard polar33892256
Allantoic acid,6TMS,isomer #2C[Si](C)(C)NC(=O)N(C(C(=O)O[Si](C)(C)C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2261.8Semi standard non polar33892256
Allantoic acid,6TMS,isomer #2C[Si](C)(C)NC(=O)N(C(C(=O)O[Si](C)(C)C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2187.3Standard non polar33892256
Allantoic acid,6TMS,isomer #2C[Si](C)(C)NC(=O)N(C(C(=O)O[Si](C)(C)C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2299.1Standard polar33892256
Allantoic acid,6TMS,isomer #3C[Si](C)(C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C(=O)O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2355.9Semi standard non polar33892256
Allantoic acid,6TMS,isomer #3C[Si](C)(C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C(=O)O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2310.4Standard non polar33892256
Allantoic acid,6TMS,isomer #3C[Si](C)(C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C(=O)O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2314.2Standard polar33892256
Allantoic acid,7TMS,isomer #1C[Si](C)(C)OC(=O)C(N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2373.1Semi standard non polar33892256
Allantoic acid,7TMS,isomer #1C[Si](C)(C)OC(=O)C(N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2358.0Standard non polar33892256
Allantoic acid,7TMS,isomer #1C[Si](C)(C)OC(=O)C(N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2202.3Standard polar33892256
Allantoic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(NC(N)=O)NC(N)=O2287.1Semi standard non polar33892256
Allantoic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)NC(NC(N)=O)C(=O)O2355.6Semi standard non polar33892256
Allantoic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(N)=O)C(NC(N)=O)C(=O)O2302.7Semi standard non polar33892256
Allantoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)NC(NC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C2646.5Semi standard non polar33892256
Allantoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)NC(NC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C2260.5Standard non polar33892256
Allantoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)NC(NC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C3524.7Standard polar33892256
Allantoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(NC(N)=O)N(C(N)=O)[Si](C)(C)C(C)(C)C2536.0Semi standard non polar33892256
Allantoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(NC(N)=O)N(C(N)=O)[Si](C)(C)C(C)(C)C2271.8Standard non polar33892256
Allantoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(NC(N)=O)N(C(N)=O)[Si](C)(C)C(C)(C)C3695.2Standard polar33892256
Allantoic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)NC(NC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O2767.9Semi standard non polar33892256
Allantoic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)NC(NC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O2306.2Standard non polar33892256
Allantoic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)NC(NC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O3383.1Standard polar33892256
Allantoic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(=O)NC(NC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C2633.5Semi standard non polar33892256
Allantoic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(=O)NC(NC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C2406.4Standard non polar33892256
Allantoic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(=O)NC(NC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C3698.5Standard polar33892256
Allantoic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(=O)N(C(NC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C2595.5Semi standard non polar33892256
Allantoic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(=O)N(C(NC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C2313.9Standard non polar33892256
Allantoic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(=O)N(C(NC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C3519.6Standard polar33892256
Allantoic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(=O)NC(C(=O)O)N(C(N)=O)[Si](C)(C)C(C)(C)C2633.2Semi standard non polar33892256
Allantoic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(=O)NC(C(=O)O)N(C(N)=O)[Si](C)(C)C(C)(C)C2235.8Standard non polar33892256
Allantoic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(=O)NC(C(=O)O)N(C(N)=O)[Si](C)(C)C(C)(C)C3436.6Standard polar33892256
Allantoic acid,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N(C(N)=O)C(C(=O)O)N(C(N)=O)[Si](C)(C)C(C)(C)C2529.8Semi standard non polar33892256
Allantoic acid,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N(C(N)=O)C(C(=O)O)N(C(N)=O)[Si](C)(C)C(C)(C)C2205.4Standard non polar33892256
Allantoic acid,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N(C(N)=O)C(C(=O)O)N(C(N)=O)[Si](C)(C)C(C)(C)C3617.6Standard polar33892256
Allantoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)NC(NC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2911.3Semi standard non polar33892256
Allantoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)NC(NC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2383.7Standard non polar33892256
Allantoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)NC(NC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3110.6Standard polar33892256
Allantoic acid,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)NC(=O)N(C(C(=O)O)N(C(N)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2747.8Semi standard non polar33892256
Allantoic acid,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)NC(=O)N(C(C(=O)O)N(C(N)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2440.1Standard non polar33892256
Allantoic acid,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)NC(=O)N(C(C(=O)O)N(C(N)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3257.5Standard polar33892256
Allantoic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(NC(N)=O)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2799.1Semi standard non polar33892256
Allantoic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(NC(N)=O)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2522.2Standard non polar33892256
Allantoic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(NC(N)=O)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3330.1Standard polar33892256
Allantoic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)N(C(NC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2755.3Semi standard non polar33892256
Allantoic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)N(C(NC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2439.2Standard non polar33892256
Allantoic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)N(C(NC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3307.4Standard polar33892256
Allantoic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(N)=O)[Si](C)(C)C(C)(C)C2735.2Semi standard non polar33892256
Allantoic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(N)=O)[Si](C)(C)C(C)(C)C2386.5Standard non polar33892256
Allantoic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(N)=O)[Si](C)(C)C(C)(C)C3287.0Standard polar33892256
Allantoic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(N(C(N)=O)[Si](C)(C)C(C)(C)C)N(C(N)=O)[Si](C)(C)C(C)(C)C2679.4Semi standard non polar33892256
Allantoic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(N(C(N)=O)[Si](C)(C)C(C)(C)C)N(C(N)=O)[Si](C)(C)C(C)(C)C2416.9Standard non polar33892256
Allantoic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(N(C(N)=O)[Si](C)(C)C(C)(C)C)N(C(N)=O)[Si](C)(C)C(C)(C)C3567.5Standard polar33892256
Allantoic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(=O)NC(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2928.9Semi standard non polar33892256
Allantoic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(=O)NC(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2526.0Standard non polar33892256
Allantoic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(=O)NC(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3165.8Standard polar33892256
Allantoic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(=O)NC(C(=O)O)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2866.7Semi standard non polar33892256
Allantoic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(=O)NC(C(=O)O)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2441.9Standard non polar33892256
Allantoic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(=O)NC(C(=O)O)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3108.5Standard polar33892256
Allantoic acid,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(NC(N)=O)C(=O)O2800.8Semi standard non polar33892256
Allantoic acid,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(NC(N)=O)C(=O)O2549.3Standard non polar33892256
Allantoic acid,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(NC(N)=O)C(=O)O3299.7Standard polar33892256
Allantoic acid,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)N(C(N)=O)C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2789.0Semi standard non polar33892256
Allantoic acid,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)N(C(N)=O)C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2503.1Standard non polar33892256
Allantoic acid,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)N(C(N)=O)C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3328.1Standard polar33892256
Allantoic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)NC(NC(=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)C3060.8Semi standard non polar33892256
Allantoic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)NC(NC(=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)C2666.3Standard non polar33892256
Allantoic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)NC(NC(=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)C3006.9Standard polar33892256
Allantoic acid,4TBDMS,isomer #10CC(C)(C)[Si](C)(C)N(C(N)=O)C(C(=O)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)C2978.5Semi standard non polar33892256
Allantoic acid,4TBDMS,isomer #10CC(C)(C)[Si](C)(C)N(C(N)=O)C(C(=O)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)C2700.8Standard non polar33892256
Allantoic acid,4TBDMS,isomer #10CC(C)(C)[Si](C)(C)N(C(N)=O)C(C(=O)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)C3198.9Standard polar33892256
Allantoic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3013.5Semi standard non polar33892256
Allantoic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2606.5Standard non polar33892256
Allantoic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2990.1Standard polar33892256
Allantoic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(N)=O)[Si](C)(C)C(C)(C)C2957.3Semi standard non polar33892256
Allantoic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(N)=O)[Si](C)(C)C(C)(C)C2666.5Standard non polar33892256
Allantoic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(N)=O)[Si](C)(C)C(C)(C)C3248.6Standard polar33892256
Allantoic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(NC(N)=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)C3004.6Semi standard non polar33892256
Allantoic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(NC(N)=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)C2722.8Standard non polar33892256
Allantoic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(NC(N)=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)C3188.6Standard polar33892256
Allantoic acid,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(N)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2905.6Semi standard non polar33892256
Allantoic acid,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(N)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2629.6Standard non polar33892256
Allantoic acid,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(N)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3224.9Standard polar33892256
Allantoic acid,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)N(C(=O)NC(NC(=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)C3111.9Semi standard non polar33892256
Allantoic acid,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)N(C(=O)NC(NC(=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)C2761.2Standard non polar33892256
Allantoic acid,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)N(C(=O)NC(NC(=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)C3063.0Standard polar33892256
Allantoic acid,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(=O)N(C(NC(=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)C3033.0Semi standard non polar33892256
Allantoic acid,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(=O)N(C(NC(=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)C2702.6Standard non polar33892256
Allantoic acid,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(=O)N(C(NC(=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)C3032.4Standard polar33892256
Allantoic acid,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)NC(=O)NC(C(=O)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)C3052.6Semi standard non polar33892256
Allantoic acid,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)NC(=O)NC(C(=O)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)C2688.0Standard non polar33892256
Allantoic acid,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)NC(=O)NC(C(=O)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)C2989.5Standard polar33892256
Allantoic acid,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)NC(=O)N(C(C(=O)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)C2989.2Semi standard non polar33892256
Allantoic acid,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)NC(=O)N(C(C(=O)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)C2681.1Standard non polar33892256
Allantoic acid,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)NC(=O)N(C(C(=O)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)C2979.4Standard polar33892256
Allantoic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3272.8Semi standard non polar33892256
Allantoic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2939.2Standard non polar33892256
Allantoic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2919.7Standard polar33892256
Allantoic acid,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)N(C(NC(=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)C)[Si](C)(C)C(C)(C)C3203.2Semi standard non polar33892256
Allantoic acid,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)N(C(NC(=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)C)[Si](C)(C)C(C)(C)C2909.8Standard non polar33892256
Allantoic acid,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)N(C(NC(=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)C)[Si](C)(C)C(C)(C)C2933.4Standard polar33892256
Allantoic acid,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)NC(C(=O)O[Si](C)(C)C(C)(C)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)C3242.0Semi standard non polar33892256
Allantoic acid,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)NC(C(=O)O[Si](C)(C)C(C)(C)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)C2901.9Standard non polar33892256
Allantoic acid,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)NC(C(=O)O[Si](C)(C)C(C)(C)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)C2904.5Standard polar33892256
Allantoic acid,5TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)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)C3158.8Semi standard non polar33892256
Allantoic acid,5TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)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)C2889.8Standard non polar33892256
Allantoic acid,5TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)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)C2923.9Standard polar33892256
Allantoic acid,5TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(N(C(N)=O)[Si](C)(C)C(C)(C)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)C3174.1Semi standard non polar33892256
Allantoic acid,5TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(N(C(N)=O)[Si](C)(C)C(C)(C)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)C2919.3Standard non polar33892256
Allantoic acid,5TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(N(C(N)=O)[Si](C)(C)C(C)(C)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)C3177.8Standard polar33892256
Allantoic acid,5TBDMS,isomer #6CC(C)(C)[Si](C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3278.6Semi standard non polar33892256
Allantoic acid,5TBDMS,isomer #6CC(C)(C)[Si](C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2972.6Standard non polar33892256
Allantoic acid,5TBDMS,isomer #6CC(C)(C)[Si](C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2915.6Standard polar33892256
Allantoic acid,5TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(=O)N(C(C(=O)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)C)[Si](C)(C)C(C)(C)C3230.6Semi standard non polar33892256
Allantoic acid,5TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(=O)N(C(C(=O)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)C)[Si](C)(C)C(C)(C)C2951.5Standard non polar33892256
Allantoic acid,5TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(=O)N(C(C(=O)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)C)[Si](C)(C)C(C)(C)C2902.5Standard polar33892256
Allantoic acid,6TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)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)C3450.0Semi standard non polar33892256
Allantoic acid,6TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)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)C3200.8Standard non polar33892256
Allantoic acid,6TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)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)C2872.2Standard polar33892256
Allantoic acid,6TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)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)[Si](C)(C)C(C)(C)C3408.2Semi standard non polar33892256
Allantoic acid,6TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)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)[Si](C)(C)C(C)(C)C3187.6Standard non polar33892256
Allantoic acid,6TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)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)[Si](C)(C)C(C)(C)C2875.9Standard polar33892256
Allantoic acid,6TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C(=O)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)C3505.4Semi standard non polar33892256
Allantoic acid,6TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C(=O)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)C3245.2Standard non polar33892256
Allantoic acid,6TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C(=O)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)C2869.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Allantoic acid GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)splash10-0002-1900000000-21581f2d921374c163172014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Allantoic acid GC-EI-TOF (Non-derivatized)splash10-0uej-0911000000-7b31dde6fb9c6e9ac1102017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Allantoic acid GC-EI-TOF (Non-derivatized)splash10-0f7a-0900000000-d8f1371697a09dc2d0632017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Allantoic acid GC-EI-TOF (Non-derivatized)splash10-0udi-0920000000-7557e41727738c553aef2017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allantoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-000x-9800000000-0da9967a35111f5e77c52016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allantoic acid GC-MS (1 TMS) - 70eV, Positivesplash10-006x-9320000000-3e52483917d7449c6f212017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allantoic acid 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 - Allantoic acid Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-03di-9500000000-311fe8e2669139e600842012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Allantoic acid Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-03k9-9000000000-eb594a4f54a39f5aaad42012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Allantoic acid Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-03di-9000000000-24cb204bd4d824cf2b532012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Allantoic acid LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative-QTOFsplash10-003r-0900000000-91ad7fef4b504549f8492012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Allantoic acid LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative-QTOFsplash10-000i-9500000000-1f86fa2bb6e6a3e1988e2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Allantoic acid LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative-QTOFsplash10-000i-9000000000-6f90d802bf75ec4bc1872012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Allantoic acid LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative-QTOFsplash10-00dr-9000000000-3900e78a2acf61f39eff2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Allantoic acid LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative-QTOFsplash10-00dl-9000000000-e98594c1e1b2aa50540a2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Allantoic acid LC-ESI-QQ , negative-QTOFsplash10-003r-0900000000-91ad7fef4b504549f8492017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Allantoic acid LC-ESI-QQ , negative-QTOFsplash10-000i-9500000000-1f86fa2bb6e6a3e1988e2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Allantoic acid LC-ESI-QQ , negative-QTOFsplash10-000i-9000000000-6f90d802bf75ec4bc1872017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Allantoic acid LC-ESI-QQ , negative-QTOFsplash10-00dr-9000000000-3900e78a2acf61f39eff2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Allantoic acid LC-ESI-QQ , negative-QTOFsplash10-00dl-9000000000-e98594c1e1b2aa50540a2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Allantoic acid 40V, Positive-QTOFsplash10-03dl-9000000000-c2a7cae004d98357168a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Allantoic acid 30V, Positive-QTOFsplash10-03di-9000000000-31fc32546236ce67c00c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Allantoic acid 20V, Negative-QTOFsplash10-000i-9000000000-27a2a739677caaa22b0a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Allantoic acid 10V, Negative-QTOFsplash10-000i-9400000000-120384794acaedafde992021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Allantoic acid 40V, Negative-QTOFsplash10-00dl-9000000000-bf94440d44163d36a2e42021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Allantoic acid 40V, Negative-QTOFsplash10-004r-9500000000-f32dafebab7d351734b52021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allantoic acid 10V, Positive-QTOFsplash10-003r-1900000000-e1f2f46a56a37aa069122016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allantoic acid 20V, Positive-QTOFsplash10-00li-9600000000-ee4b95c0d08c896e38432016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allantoic acid 40V, Positive-QTOFsplash10-000i-9300000000-1beb69c57c7dfcea43512016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allantoic acid 10V, Negative-QTOFsplash10-001r-9800000000-682ec8d4340d0075c3692016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allantoic acid 20V, Negative-QTOFsplash10-0a5i-9400000000-6faaacd64e9faecfb1bf2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allantoic acid 40V, Negative-QTOFsplash10-0006-9100000000-ac2cde105e2954f49b462016-09-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)2012-12-04Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 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
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
UrineDetected 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 IDFDB012646
KNApSAcK IDC00007470
Chemspider ID198
KEGG Compound IDC00499
BioCyc IDALLANTOATE
BiGG IDNot Available
Wikipedia LinkAllantoic_acid
METLIN ID343
PubChem Compound203
PDB IDNot Available
ChEBI ID30837
Food Biomarker OntologyNot Available
VMH IDALLTT
MarkerDB IDNot Available
Good Scents IDrw1216611
References
Synthesis ReferenceHermanowicz, Witold. Allantoic acid. Formation of allantoic acid from allantoin. Roczniki Chemii (1948), 22 159-80.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Vigetti D, Pollegioni L, Monetti C, Prati M, Bernardini G, Gornati R: Property comparison of recombinant amphibian and mammalian allantoicases. FEBS Lett. 2002 Feb 13;512(1-3):323-8. [PubMed:11852104 ]
  2. Brunk E, Sahoo S, Zielinski DC, Altunkaya A, Drager A, Mih N, Gatto F, Nilsson A, Preciat Gonzalez GA, Aurich MK, Prlic A, Sastry A, Danielsdottir AD, Heinken A, Noronha A, Rose PW, Burley SK, Fleming RMT, Nielsen J, Thiele I, Palsson BO: Recon3D enables a three-dimensional view of gene variation in human metabolism. Nat Biotechnol. 2018 Mar;36(3):272-281. doi: 10.1038/nbt.4072. Epub 2018 Feb 19. [PubMed:29457794 ]

Enzymes

Enzyme Details
1. Probable allantoicase
General function:
Involved in allantoicase activity
Specific function:
The function of this enzyme is unclear as allantoicase activity is not known to exist in mammals.
Gene Name:
ALLC
Uniprot ID:
Q8N6M5
Molecular weight:
43558.25
Reactions
Allantoic acid + Water → (S)-Ureidoglycolic acid + Ureadetails