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Showing metabocard for (S)-Ureidoglycolic acid (HMDB0001005)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-02-21 17:15:23 UTC
HMDB IDHMDB0001005
Secondary Accession Numbers
  • HMDB01005
Metabolite Identification
Common Name(S)-Ureidoglycolic acid
Description(S)-Ureidoglycolic acid, also known as (S)-ureidoglycolate, 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 (S)-Ureidoglycolic acid exists in all living species, ranging from bacteria to plants to humans (S)-Ureidoglycolic acid has been detected, but not quantified in, several different foods, such as daikon radishes (Raphanus sativus var. longipinnatus), juniperus communis (Juniperus communis), common cabbages (Brassica oleracea), canada blueberries (Vaccinium myrtilloides), and wax apples (Eugenia javanica). This could make (S)-ureidoglycolic acid a potential biomarker for the consumption of these foods (S)-Ureidoglycolic 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 very few articles have been published on (S)-Ureidoglycolic acid.
Structure
Data?1676999723
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001005 ((S)-Ureidoglycolic acid)


  Mrv1652307172022052D          

  9  8  0  0  1  0            999 V2000
   -0.3572   -0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.0313    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  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
Download

3D MOL for HMDB0001005 ((S)-Ureidoglycolic acid)

HMDB0001005
     RDKit          3D
(S)-Ureidoglycolic acid
 15 14  0  0  0  0  0  0  0  0999 V2000
   -2.6737   -0.3824   -0.5997 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297    0.2672   -0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1923    1.1695   -1.4138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4378   -0.0791    0.3720 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606    0.6060    0.3871 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9933    1.1815    1.6405 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9126   -0.3985    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449   -0.6151    1.0793 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9776   -1.1001   -0.9914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8924   -1.0605   -1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3706   -0.1796    0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6044   -0.8242    1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9043    1.3731   -0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319    2.1373    1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9757   -2.0953   -1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  4 12  1  0
  5 13  1  6
  6 14  1  0
  9 15  1  0
M  END
Download

3D SDF for HMDB0001005 ((S)-Ureidoglycolic acid)


  Mrv1652307172022052D          

  9  8  0  0  1  0            999 V2000
   -0.3572   -0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.0313    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  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001005

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)N[C@@H](O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)/t1-/m0/s1

> <INCHI_KEY>
NWZYYCVIOKVTII-SFOWXEAESA-N

> <FORMULA>
C3H6N2O4

> <MOLECULAR_WEIGHT>
134.0907

> <EXACT_MASS>
134.03275669

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.801086227324335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(carbamoylamino)-2-hydroxyacetic acid

> <ALOGPS_LOGP>
-2.06

> <JCHEM_LOGP>
-1.9509141746666665

> <ALOGPS_LOGS>
-0.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.093003710609045

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9435169172851916

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8235949501629993

> <JCHEM_POLAR_SURFACE_AREA>
112.65

> <JCHEM_REFRACTIVITY>
25.3223

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.79e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ureidoglycolate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0001005 ((S)-Ureidoglycolic acid)

HMDB0001005
     RDKit          3D
(S)-Ureidoglycolic acid
 15 14  0  0  0  0  0  0  0  0999 V2000
   -2.6737   -0.3824   -0.5997 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297    0.2672   -0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1923    1.1695   -1.4138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4378   -0.0791    0.3720 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606    0.6060    0.3871 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9933    1.1815    1.6405 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9126   -0.3985    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449   -0.6151    1.0793 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9776   -1.1001   -0.9914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8924   -1.0605   -1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3706   -0.1796    0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6044   -0.8242    1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9043    1.3731   -0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319    2.1373    1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9757   -2.0953   -1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  4 12  1  0
  5 13  1  6
  6 14  1  0
  9 15  1  0
M  END
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PDB for HMDB0001005 ((S)-Ureidoglycolic acid)

HEADER    PROTEIN                                 17-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUL-20         0                                  
HETATM    1  C   UNK     0      -0.667  -0.385   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.667   0.385   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -2.001   0.385   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.667  -1.925   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.000  -0.385   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.334  -0.385   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -2.001   1.925   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       3.334   0.385   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       2.000  -1.925   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5                                                       
CONECT    3    1    6    7                                                  
CONECT    4    1                                                            
CONECT    5    2    8    9                                                  
CONECT    6    3                                                            
CONECT    7    3                                                            
CONECT    8    5                                                            
CONECT    9    5                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0001005 ((S)-Ureidoglycolic acid)

COMPND    HMDB0001005
HETATM    1  N1  UNL     1      -2.674  -0.382  -0.600  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.430   0.267  -0.578  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.192   1.170  -1.414  1.00  0.00           O  
HETATM    4  N2  UNL     1      -0.438  -0.079   0.372  1.00  0.00           N  
HETATM    5  C2  UNL     1       0.861   0.606   0.387  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.993   1.182   1.641  1.00  0.00           O  
HETATM    7  C3  UNL     1       1.913  -0.398   0.186  1.00  0.00           C  
HETATM    8  O3  UNL     1       2.745  -0.615   1.079  1.00  0.00           O  
HETATM    9  O4  UNL     1       1.978  -1.100  -0.991  1.00  0.00           O  
HETATM   10  H1  UNL     1      -2.892  -1.060  -1.342  1.00  0.00           H  
HETATM   11  H2  UNL     1      -3.371  -0.180   0.130  1.00  0.00           H  
HETATM   12  H3  UNL     1      -0.604  -0.824   1.079  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.904   1.373  -0.416  1.00  0.00           H  
HETATM   14  H5  UNL     1       1.232   2.137   1.527  1.00  0.00           H  
HETATM   15  H6  UNL     1       1.976  -2.095  -1.060  1.00  0.00           H  
CONECT    1    2   10   11
CONECT    2    3    3    4
CONECT    4    5   12
CONECT    5    6    7   13
CONECT    6   14
CONECT    7    8    8    9
CONECT    9   15
END
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SMILES for HMDB0001005 ((S)-Ureidoglycolic acid)

NC(=O)N[C@@H](O)C(O)=O
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INCHI for HMDB0001005 ((S)-Ureidoglycolic acid)

InChI=1S/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)/t1-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(-)-UreidoglycolateChEBI
(S)-UreidoglycolateChEBI
(-)-Ureidoglycolic acidGenerator
(S)-[(Aminocarbonyl)amino]hydroxy-acetic acidHMDB
S-(-)-Ureidoglycolic acidHMDB
UreidoglycolateHMDB
Chemical FormulaC3H6N2O4
Average Molecular Weight134.0907
Monoisotopic Molecular Weight134.03275669
IUPAC Name(2S)-2-(carbamoylamino)-2-hydroxyacetic acid
Traditional Nameureidoglycolate
CAS Registry Number7424-03-5
SMILES
NC(=O)N[C@@H](O)C(O)=O
InChI Identifier
InChI=1S/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)/t1-/m0/s1
InChI KeyNWZYYCVIOKVTII-SFOWXEAESA-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
  • Alpha-hydroxy acid
  • Hydroxy acid
  • Carbonic acid derivative
  • Urea
  • Alkanolamine
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility67.9 g/LALOGPS
logP-2.1ALOGPS
logP-2ChemAxon
logS-0.3ALOGPS
pKa (Strongest Acidic)2.94ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area112.65 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity25.32 m³·mol⁻¹ChemAxon
Polarizability10.8 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]+127.84531661259
DarkChem[M-H]-122.19431661259
AllCCS[M+H]+132.01932859911
AllCCS[M-H]-122.58432859911
DeepCCS[M+H]+123.31230932474
DeepCCS[M-H]-119.44530932474
DeepCCS[M-2H]-156.9530932474
DeepCCS[M+Na]+132.25930932474
AllCCS[M+H]+132.032859911
AllCCS[M+H-H2O]+127.932859911
AllCCS[M+NH4]+135.832859911
AllCCS[M+Na]+136.932859911
AllCCS[M-H]-122.632859911
AllCCS[M+Na-2H]-125.332859911
AllCCS[M+HCOO]-128.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(S)-Ureidoglycolic acidNC(=O)N[C@@H](O)C(O)=O2454.4Standard polar33892256
(S)-Ureidoglycolic acidNC(=O)N[C@@H](O)C(O)=O1272.3Standard non polar33892256
(S)-Ureidoglycolic acidNC(=O)N[C@@H](O)C(O)=O1776.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(S)-Ureidoglycolic acid,1TMS,isomer #1C[Si](C)(C)O[C@H](NC(N)=O)C(=O)O1524.3Semi standard non polar33892256
(S)-Ureidoglycolic acid,1TMS,isomer #2C[Si](C)(C)OC(=O)[C@H](O)NC(N)=O1480.0Semi standard non polar33892256
(S)-Ureidoglycolic acid,1TMS,isomer #3C[Si](C)(C)NC(=O)N[C@@H](O)C(=O)O1599.8Semi standard non polar33892256
(S)-Ureidoglycolic acid,1TMS,isomer #4C[Si](C)(C)N(C(N)=O)[C@@H](O)C(=O)O1567.8Semi standard non polar33892256
(S)-Ureidoglycolic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](NC(N)=O)O[Si](C)(C)C1559.1Semi standard non polar33892256
(S)-Ureidoglycolic acid,2TMS,isomer #2C[Si](C)(C)NC(=O)N[C@@H](O[Si](C)(C)C)C(=O)O1637.2Semi standard non polar33892256
(S)-Ureidoglycolic acid,2TMS,isomer #3C[Si](C)(C)O[C@@H](C(=O)O)N(C(N)=O)[Si](C)(C)C1527.2Semi standard non polar33892256
(S)-Ureidoglycolic acid,2TMS,isomer #4C[Si](C)(C)NC(=O)N[C@@H](O)C(=O)O[Si](C)(C)C1621.7Semi standard non polar33892256
(S)-Ureidoglycolic acid,2TMS,isomer #5C[Si](C)(C)OC(=O)[C@H](O)N(C(N)=O)[Si](C)(C)C1496.6Semi standard non polar33892256
(S)-Ureidoglycolic acid,2TMS,isomer #6C[Si](C)(C)N(C(=O)N[C@@H](O)C(=O)O)[Si](C)(C)C1732.1Semi standard non polar33892256
(S)-Ureidoglycolic acid,2TMS,isomer #7C[Si](C)(C)NC(=O)N([C@@H](O)C(=O)O)[Si](C)(C)C1622.3Semi standard non polar33892256
(S)-Ureidoglycolic acid,3TMS,isomer #1C[Si](C)(C)NC(=O)N[C@@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C1680.4Semi standard non polar33892256
(S)-Ureidoglycolic acid,3TMS,isomer #1C[Si](C)(C)NC(=O)N[C@@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C1512.0Standard non polar33892256
(S)-Ureidoglycolic acid,3TMS,isomer #1C[Si](C)(C)NC(=O)N[C@@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C2186.5Standard polar33892256
(S)-Ureidoglycolic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)N(C(N)=O)[Si](C)(C)C1529.7Semi standard non polar33892256
(S)-Ureidoglycolic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)N(C(N)=O)[Si](C)(C)C1501.1Standard non polar33892256
(S)-Ureidoglycolic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)N(C(N)=O)[Si](C)(C)C2300.9Standard polar33892256
(S)-Ureidoglycolic acid,3TMS,isomer #3C[Si](C)(C)O[C@H](NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O1659.0Semi standard non polar33892256
(S)-Ureidoglycolic acid,3TMS,isomer #3C[Si](C)(C)O[C@H](NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O1585.2Standard non polar33892256
(S)-Ureidoglycolic acid,3TMS,isomer #3C[Si](C)(C)O[C@H](NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2233.2Standard polar33892256
(S)-Ureidoglycolic acid,3TMS,isomer #4C[Si](C)(C)NC(=O)N([C@@H](O[Si](C)(C)C)C(=O)O)[Si](C)(C)C1603.0Semi standard non polar33892256
(S)-Ureidoglycolic acid,3TMS,isomer #4C[Si](C)(C)NC(=O)N([C@@H](O[Si](C)(C)C)C(=O)O)[Si](C)(C)C1571.6Standard non polar33892256
(S)-Ureidoglycolic acid,3TMS,isomer #4C[Si](C)(C)NC(=O)N([C@@H](O[Si](C)(C)C)C(=O)O)[Si](C)(C)C2028.9Standard polar33892256
(S)-Ureidoglycolic acid,3TMS,isomer #5C[Si](C)(C)OC(=O)[C@H](O)NC(=O)N([Si](C)(C)C)[Si](C)(C)C1646.8Semi standard non polar33892256
(S)-Ureidoglycolic acid,3TMS,isomer #5C[Si](C)(C)OC(=O)[C@H](O)NC(=O)N([Si](C)(C)C)[Si](C)(C)C1564.4Standard non polar33892256
(S)-Ureidoglycolic acid,3TMS,isomer #5C[Si](C)(C)OC(=O)[C@H](O)NC(=O)N([Si](C)(C)C)[Si](C)(C)C2104.0Standard polar33892256
(S)-Ureidoglycolic acid,3TMS,isomer #6C[Si](C)(C)NC(=O)N([C@@H](O)C(=O)O[Si](C)(C)C)[Si](C)(C)C1607.6Semi standard non polar33892256
(S)-Ureidoglycolic acid,3TMS,isomer #6C[Si](C)(C)NC(=O)N([C@@H](O)C(=O)O[Si](C)(C)C)[Si](C)(C)C1533.5Standard non polar33892256
(S)-Ureidoglycolic acid,3TMS,isomer #6C[Si](C)(C)NC(=O)N([C@@H](O)C(=O)O[Si](C)(C)C)[Si](C)(C)C1992.2Standard polar33892256
(S)-Ureidoglycolic acid,3TMS,isomer #7C[Si](C)(C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)C(=O)O1758.2Semi standard non polar33892256
(S)-Ureidoglycolic acid,3TMS,isomer #7C[Si](C)(C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)C(=O)O1660.9Standard non polar33892256
(S)-Ureidoglycolic acid,3TMS,isomer #7C[Si](C)(C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)C(=O)O2109.9Standard polar33892256
(S)-Ureidoglycolic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](NC(=O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1716.1Semi standard non polar33892256
(S)-Ureidoglycolic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](NC(=O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1611.5Standard non polar33892256
(S)-Ureidoglycolic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](NC(=O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1981.0Standard polar33892256
(S)-Ureidoglycolic acid,4TMS,isomer #2C[Si](C)(C)NC(=O)N([C@@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C1656.0Semi standard non polar33892256
(S)-Ureidoglycolic acid,4TMS,isomer #2C[Si](C)(C)NC(=O)N([C@@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C1600.1Standard non polar33892256
(S)-Ureidoglycolic acid,4TMS,isomer #2C[Si](C)(C)NC(=O)N([C@@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C1856.1Standard polar33892256
(S)-Ureidoglycolic acid,4TMS,isomer #3C[Si](C)(C)O[C@@H](C(=O)O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1703.6Semi standard non polar33892256
(S)-Ureidoglycolic acid,4TMS,isomer #3C[Si](C)(C)O[C@@H](C(=O)O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1743.8Standard non polar33892256
(S)-Ureidoglycolic acid,4TMS,isomer #3C[Si](C)(C)O[C@@H](C(=O)O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1828.4Standard polar33892256
(S)-Ureidoglycolic acid,4TMS,isomer #4C[Si](C)(C)OC(=O)[C@H](O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1710.3Semi standard non polar33892256
(S)-Ureidoglycolic acid,4TMS,isomer #4C[Si](C)(C)OC(=O)[C@H](O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1690.2Standard non polar33892256
(S)-Ureidoglycolic acid,4TMS,isomer #4C[Si](C)(C)OC(=O)[C@H](O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1834.2Standard polar33892256
(S)-Ureidoglycolic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1768.3Semi standard non polar33892256
(S)-Ureidoglycolic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1773.4Standard non polar33892256
(S)-Ureidoglycolic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1711.0Standard polar33892256
(S)-Ureidoglycolic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@H](NC(N)=O)C(=O)O1822.1Semi standard non polar33892256
(S)-Ureidoglycolic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)NC(N)=O1767.4Semi standard non polar33892256
(S)-Ureidoglycolic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)N[C@@H](O)C(=O)O1899.2Semi standard non polar33892256
(S)-Ureidoglycolic acid,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(N)=O)[C@@H](O)C(=O)O1832.1Semi standard non polar33892256
(S)-Ureidoglycolic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](NC(N)=O)O[Si](C)(C)C(C)(C)C2043.9Semi standard non polar33892256
(S)-Ureidoglycolic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)N[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O2119.7Semi standard non polar33892256
(S)-Ureidoglycolic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H](C(=O)O)N(C(N)=O)[Si](C)(C)C(C)(C)C2023.9Semi standard non polar33892256
(S)-Ureidoglycolic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(=O)N[C@@H](O)C(=O)O[Si](C)(C)C(C)(C)C2095.2Semi standard non polar33892256
(S)-Ureidoglycolic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)N(C(N)=O)[Si](C)(C)C(C)(C)C2002.0Semi standard non polar33892256
(S)-Ureidoglycolic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N(C(=O)N[C@@H](O)C(=O)O)[Si](C)(C)C(C)(C)C2143.9Semi standard non polar33892256
(S)-Ureidoglycolic acid,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(=O)N([C@@H](O)C(=O)O)[Si](C)(C)C(C)(C)C2077.7Semi standard non polar33892256
(S)-Ureidoglycolic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)N[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2296.9Semi standard non polar33892256
(S)-Ureidoglycolic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)N[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2075.0Standard non polar33892256
(S)-Ureidoglycolic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)N[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2371.0Standard polar33892256
(S)-Ureidoglycolic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)N(C(N)=O)[Si](C)(C)C(C)(C)C2192.7Semi standard non polar33892256
(S)-Ureidoglycolic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)N(C(N)=O)[Si](C)(C)C(C)(C)C2104.9Standard non polar33892256
(S)-Ureidoglycolic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)N(C(N)=O)[Si](C)(C)C(C)(C)C2511.6Standard polar33892256
(S)-Ureidoglycolic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@H](NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2310.1Semi standard non polar33892256
(S)-Ureidoglycolic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@H](NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2172.4Standard non polar33892256
(S)-Ureidoglycolic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@H](NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2389.3Standard polar33892256
(S)-Ureidoglycolic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(=O)N([C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2276.3Semi standard non polar33892256
(S)-Ureidoglycolic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(=O)N([C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2128.3Standard non polar33892256
(S)-Ureidoglycolic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(=O)N([C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2311.8Standard polar33892256
(S)-Ureidoglycolic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2299.3Semi standard non polar33892256
(S)-Ureidoglycolic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2174.9Standard non polar33892256
(S)-Ureidoglycolic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2326.2Standard polar33892256
(S)-Ureidoglycolic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(=O)N([C@@H](O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2264.7Semi standard non polar33892256
(S)-Ureidoglycolic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(=O)N([C@@H](O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2118.3Standard non polar33892256
(S)-Ureidoglycolic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(=O)N([C@@H](O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2299.8Standard polar33892256
(S)-Ureidoglycolic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)O2341.9Semi standard non polar33892256
(S)-Ureidoglycolic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)O2217.8Standard non polar33892256
(S)-Ureidoglycolic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)O2328.4Standard polar33892256
(S)-Ureidoglycolic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2509.1Semi standard non polar33892256
(S)-Ureidoglycolic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2393.3Standard non polar33892256
(S)-Ureidoglycolic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2351.3Standard polar33892256
(S)-Ureidoglycolic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)N([C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2479.0Semi standard non polar33892256
(S)-Ureidoglycolic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)N([C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2341.9Standard non polar33892256
(S)-Ureidoglycolic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)N([C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2326.8Standard polar33892256
(S)-Ureidoglycolic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H](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)C2561.1Semi standard non polar33892256
(S)-Ureidoglycolic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H](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)C2445.7Standard non polar33892256
(S)-Ureidoglycolic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H](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)C2280.8Standard polar33892256
(S)-Ureidoglycolic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@H](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)C2547.8Semi standard non polar33892256
(S)-Ureidoglycolic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@H](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)C2450.2Standard non polar33892256
(S)-Ureidoglycolic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@H](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)C2281.0Standard polar33892256
(S)-Ureidoglycolic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H](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)C2760.7Semi standard non polar33892256
(S)-Ureidoglycolic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H](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)C2665.2Standard non polar33892256
(S)-Ureidoglycolic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H](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)C2311.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (S)-Ureidoglycolic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-01r6-9100000000-a7e6b112e527958505882016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (S)-Ureidoglycolic acid GC-MS (2 TMS) - 70eV, Positivesplash10-02mi-8920000000-76af510166ac80995acd2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (S)-Ureidoglycolic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Ureidoglycolic acid 10V, Positive-QTOFsplash10-000i-9700000000-3a4e2e6ced0b05835ca92015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Ureidoglycolic acid 20V, Positive-QTOFsplash10-03dl-9000000000-f71cc7c577d24a5938252015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Ureidoglycolic acid 40V, Positive-QTOFsplash10-01ox-9000000000-8e08566417cf9479b4342015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Ureidoglycolic acid 10V, Negative-QTOFsplash10-0006-9100000000-b163bec3ba10c56f66462015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Ureidoglycolic acid 20V, Negative-QTOFsplash10-052f-9000000000-9777b17cbceaafa658b02015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Ureidoglycolic acid 40V, Negative-QTOFsplash10-0006-9000000000-e546d2761ff46042436b2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Ureidoglycolic acid 10V, Negative-QTOFsplash10-0006-9100000000-f83fb023b339c1a74e1a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Ureidoglycolic acid 20V, Negative-QTOFsplash10-0006-9000000000-10d946d055df2a11aace2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Ureidoglycolic acid 40V, Negative-QTOFsplash10-0006-9000000000-90726b17dc36e29c52992021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Ureidoglycolic acid 10V, Positive-QTOFsplash10-000i-9500000000-098f8ca862d2f98d80ad2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Ureidoglycolic acid 20V, Positive-QTOFsplash10-0h2f-9200000000-2b972ed857e447394a612021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Ureidoglycolic acid 40V, Positive-QTOFsplash10-0006-9000000000-940f7cfcfa787f6857ae2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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 (predicted from logP)
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022364
KNApSAcK IDC00007466
Chemspider ID388403
KEGG Compound IDC00603
BioCyc IDCPD-1091
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID5935
PubChem Compound439269
PDB IDNot Available
ChEBI ID15412
Food Biomarker OntologyNot Available
VMH IDM03122
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

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