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Showing metabocard for S-(-)-ureidoglycolate (HMDB0304474)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 10:03:26 UTC
Update Date2021-09-24 10:03:26 UTC
HMDB IDHMDB0304474
Secondary Accession NumbersNone
Metabolite Identification
Common NameS-(-)-ureidoglycolate
DescriptionS-(-)-ureidoglycolate, also known as (S)-ureidoglycolic acid or (2s)-(carbamoylamino)(hydroxy)acetate, is a member of the class of 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-(-)-ureidoglycolate is slightly soluble (in water) and a moderately acidic compound (based on its pKa). S-(-)-ureidoglycolate can be found in a number of food items such as summer grape, saffron, garden cress, and pasta, which makes S-(-)-ureidoglycolate a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304474 (S-(-)-ureidoglycolate)


  Mrv1533007131517162D          

 10  9  0  0  1  0            999 V2000
   -0.4125   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  1  6  1  6  0  0  0
  7  2  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  1 10  1  6  0  0  0
M  CHG  1   8  -1
M  END
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3D MOL for HMDB0304474 (S-(-)-ureidoglycolate)

HMDB0304474
     RDKit          3D
S-(-)-ureidoglycolate
 14 13  0  0  0  0  0  0  0  0999 V2000
    2.4113    0.8881   -0.9779 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5924    0.2345   -0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0753   -0.8588    0.4555 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337    0.5748   -0.1374 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8267   -0.3354   -0.5347 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7641   -1.5391    0.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404    0.3226   -0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1944    1.3155    0.4872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2498   -0.1887   -0.9293 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.2050    1.7133   -1.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705   -1.6177    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117    1.5283    0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670   -0.5477   -1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2574   -1.4896    1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  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
  3 11  1  0
  4 12  1  0
  5 13  1  6
  6 14  1  0
M  CHG  1   9  -1
M  END
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3D SDF for HMDB0304474 (S-(-)-ureidoglycolate)


  Mrv1533007131517162D          

 10  9  0  0  1  0            999 V2000
   -0.4125   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  1  6  1  6  0  0  0
  7  2  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  1 10  1  6  0  0  0
M  CHG  1   8  -1
M  END
> <DATABASE_ID>
HMDB0304474

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](O)(NC(O)=N)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)/p-1/t1-/m0/s1

> <INCHI_KEY>
NWZYYCVIOKVTII-SFOWXEAESA-M

> <FORMULA>
C3H5N2O4

> <MOLECULAR_WEIGHT>
133.084

> <EXACT_MASS>
133.025480229

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
10.34478540098699

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-hydroxy-2-[(C-hydroxycarbonimidoyl)amino]acetate

> <ALOGPS_LOGP>
-1.54

> <JCHEM_LOGP>
-2.6053888272768067

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.5642251198527966

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7771726452367052

> <JCHEM_PKA_STRONGEST_BASIC>
6.152475397778706

> <JCHEM_POLAR_SURFACE_AREA>
116.47000000000001

> <JCHEM_REFRACTIVITY>
47.096000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-2-(C-hydroxycarbonimidoylamino)acetate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304474 (S-(-)-ureidoglycolate)

HMDB0304474
     RDKit          3D
S-(-)-ureidoglycolate
 14 13  0  0  0  0  0  0  0  0999 V2000
    2.4113    0.8881   -0.9779 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5924    0.2345   -0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0753   -0.8588    0.4555 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337    0.5748   -0.1374 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8267   -0.3354   -0.5347 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7641   -1.5391    0.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404    0.3226   -0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1944    1.3155    0.4872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2498   -0.1887   -0.9293 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.2050    1.7133   -1.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705   -1.6177    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117    1.5283    0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670   -0.5477   -1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2574   -1.4896    1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  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
  3 11  1  0
  4 12  1  0
  5 13  1  6
  6 14  1  0
M  CHG  1   9  -1
M  END
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PDB for HMDB0304474 (S-(-)-ureidoglycolate)

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.897  -1.334   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       3.231  -0.564   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       0.564  -0.564   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0      -0.770  -2.874   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -3.437  -1.334   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -2.104   0.976   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0       1.897  -2.874   0.000  0.00  0.00           O+0
HETATM   10  H   UNK     0      -0.770   0.206   0.000  0.00  0.00           H+0
CONECT    1    2    5    6   10                                             
CONECT    2    1    7    8                                                  
CONECT    3    4    5    9                                                  
CONECT    4    3                                                            
CONECT    5    1    3                                                       
CONECT    6    1                                                            
CONECT    7    2                                                            
CONECT    8    2                                                            
CONECT    9    3                                                            
CONECT   10    1                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0304474 (S-(-)-ureidoglycolate)

COMPND    HMDB0304474
HETATM    1  N1  UNL     1       2.411   0.888  -0.978  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.592   0.235  -0.251  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.075  -0.859   0.456  1.00  0.00           O  
HETATM    4  N2  UNL     1       0.234   0.575  -0.137  1.00  0.00           N  
HETATM    5  C2  UNL     1      -0.827  -0.335  -0.535  1.00  0.00           C  
HETATM    6  O2  UNL     1      -0.764  -1.539   0.153  1.00  0.00           O  
HETATM    7  C3  UNL     1      -2.140   0.323  -0.290  1.00  0.00           C  
HETATM    8  O3  UNL     1      -2.194   1.316   0.487  1.00  0.00           O  
HETATM    9  O4  UNL     1      -3.250  -0.189  -0.929  1.00  0.00           O1-
HETATM   10  H1  UNL     1       2.205   1.713  -1.555  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.570  -1.618   0.004  1.00  0.00           H  
HETATM   12  H3  UNL     1       0.012   1.528   0.252  1.00  0.00           H  
HETATM   13  H4  UNL     1      -0.667  -0.548  -1.614  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.257  -1.490   1.010  1.00  0.00           H  
CONECT    1    2    2   10
CONECT    2    3    4
CONECT    3   11
CONECT    4    5   12
CONECT    5    6    7   13
CONECT    6   14
CONECT    7    8    8    9
END
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SMILES for HMDB0304474 (S-(-)-ureidoglycolate)

[H][C@@](O)(NC(O)=N)C([O-])=O
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INCHI for HMDB0304474 (S-(-)-ureidoglycolate)

InChI=1S/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)/p-1/t1-/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(S)-UreidoglycolateChEBI
(S)-Ureidoglycolic acidGenerator
(-)-Ureidoglycolic acidGenerator
S-(-)-Ureidoglycolic acidGenerator
Chemical FormulaC3H5N2O4
Average Molecular Weight133.084
Monoisotopic Molecular Weight133.025480229
IUPAC Name(2S)-2-hydroxy-2-[(C-hydroxycarbonimidoyl)amino]acetate
Traditional Name(2S)-2-hydroxy-2-(C-hydroxycarbonimidoylamino)acetate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(NC(O)=N)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)/p-1/t1-/m0/s1
InChI KeyNWZYYCVIOKVTII-SFOWXEAESA-M
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
  • Carbonic acid derivative
  • Urea
  • Alkanolamine
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Carbonyl group
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic anion
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-1.5ALOGPS
logP-2.6ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)1.78ChemAxon
pKa (Strongest Basic)6.15ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area116.47 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity47.1 m³·mol⁻¹ChemAxon
Polarizability10.34 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+132.23932859911
AllCCS[M+H-H2O]+128.1332859911
AllCCS[M+Na]+137.17432859911
AllCCS[M+NH4]+136.06932859911
AllCCS[M-H]-120.65532859911
AllCCS[M+Na-2H]-123.31732859911
AllCCS[M+HCOO]-126.2732859911
DeepCCS[M+H]+121.8730932474
DeepCCS[M-H]-118.95230932474
DeepCCS[M-2H]-155.87730932474
DeepCCS[M+Na]+130.930932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
S-(-)-ureidoglycolate,3TMS,isomer #1C[Si](C)(C)N=C(N[C@@H](O[Si](C)(C)C)C(=O)[O-])O[Si](C)(C)C1524.4Semi standard non polar33892256
S-(-)-ureidoglycolate,3TMS,isomer #1C[Si](C)(C)N=C(N[C@@H](O[Si](C)(C)C)C(=O)[O-])O[Si](C)(C)C1477.6Standard non polar33892256
S-(-)-ureidoglycolate,3TMS,isomer #1C[Si](C)(C)N=C(N[C@@H](O[Si](C)(C)C)C(=O)[O-])O[Si](C)(C)C2165.2Standard polar33892256
S-(-)-ureidoglycolate,3TMS,isomer #2C[Si](C)(C)OC(=N)N([C@@H](O[Si](C)(C)C)C(=O)[O-])[Si](C)(C)C1541.0Semi standard non polar33892256
S-(-)-ureidoglycolate,3TMS,isomer #2C[Si](C)(C)OC(=N)N([C@@H](O[Si](C)(C)C)C(=O)[O-])[Si](C)(C)C1570.3Standard non polar33892256
S-(-)-ureidoglycolate,3TMS,isomer #2C[Si](C)(C)OC(=N)N([C@@H](O[Si](C)(C)C)C(=O)[O-])[Si](C)(C)C1996.2Standard polar33892256
S-(-)-ureidoglycolate,3TMS,isomer #3C[Si](C)(C)N=C(O)N([C@@H](O[Si](C)(C)C)C(=O)[O-])[Si](C)(C)C1584.8Semi standard non polar33892256
S-(-)-ureidoglycolate,3TMS,isomer #3C[Si](C)(C)N=C(O)N([C@@H](O[Si](C)(C)C)C(=O)[O-])[Si](C)(C)C1502.3Standard non polar33892256
S-(-)-ureidoglycolate,3TMS,isomer #3C[Si](C)(C)N=C(O)N([C@@H](O[Si](C)(C)C)C(=O)[O-])[Si](C)(C)C1981.8Standard polar33892256
S-(-)-ureidoglycolate,3TMS,isomer #4C[Si](C)(C)N=C(O[Si](C)(C)C)N([C@@H](O)C(=O)[O-])[Si](C)(C)C1520.6Semi standard non polar33892256
S-(-)-ureidoglycolate,3TMS,isomer #4C[Si](C)(C)N=C(O[Si](C)(C)C)N([C@@H](O)C(=O)[O-])[Si](C)(C)C1543.2Standard non polar33892256
S-(-)-ureidoglycolate,3TMS,isomer #4C[Si](C)(C)N=C(O[Si](C)(C)C)N([C@@H](O)C(=O)[O-])[Si](C)(C)C1954.6Standard polar33892256
S-(-)-ureidoglycolate,4TMS,isomer #1C[Si](C)(C)N=C(O[Si](C)(C)C)N([C@@H](O[Si](C)(C)C)C(=O)[O-])[Si](C)(C)C1575.0Semi standard non polar33892256
S-(-)-ureidoglycolate,4TMS,isomer #1C[Si](C)(C)N=C(O[Si](C)(C)C)N([C@@H](O[Si](C)(C)C)C(=O)[O-])[Si](C)(C)C1588.9Standard non polar33892256
S-(-)-ureidoglycolate,4TMS,isomer #1C[Si](C)(C)N=C(O[Si](C)(C)C)N([C@@H](O[Si](C)(C)C)C(=O)[O-])[Si](C)(C)C1699.8Standard polar33892256
S-(-)-ureidoglycolate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(N[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[O-])O[Si](C)(C)C(C)(C)C2153.6Semi standard non polar33892256
S-(-)-ureidoglycolate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(N[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[O-])O[Si](C)(C)C(C)(C)C2016.7Standard non polar33892256
S-(-)-ureidoglycolate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(N[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[O-])O[Si](C)(C)C(C)(C)C2305.4Standard polar33892256
S-(-)-ureidoglycolate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=N)N([C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[O-])[Si](C)(C)C(C)(C)C2219.4Semi standard non polar33892256
S-(-)-ureidoglycolate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=N)N([C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[O-])[Si](C)(C)C(C)(C)C2186.5Standard non polar33892256
S-(-)-ureidoglycolate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=N)N([C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[O-])[Si](C)(C)C(C)(C)C2247.3Standard polar33892256
S-(-)-ureidoglycolate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(O)N([C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[O-])[Si](C)(C)C(C)(C)C2225.5Semi standard non polar33892256
S-(-)-ureidoglycolate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(O)N([C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[O-])[Si](C)(C)C(C)(C)C2100.4Standard non polar33892256
S-(-)-ureidoglycolate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(O)N([C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[O-])[Si](C)(C)C(C)(C)C2265.5Standard polar33892256
S-(-)-ureidoglycolate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)N([C@@H](O)C(=O)[O-])[Si](C)(C)C(C)(C)C2168.1Semi standard non polar33892256
S-(-)-ureidoglycolate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)N([C@@H](O)C(=O)[O-])[Si](C)(C)C(C)(C)C2123.3Standard non polar33892256
S-(-)-ureidoglycolate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)N([C@@H](O)C(=O)[O-])[Si](C)(C)C(C)(C)C2200.2Standard polar33892256
S-(-)-ureidoglycolate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)N([C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[O-])[Si](C)(C)C(C)(C)C2390.9Semi standard non polar33892256
S-(-)-ureidoglycolate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)N([C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[O-])[Si](C)(C)C(C)(C)C2317.0Standard non polar33892256
S-(-)-ureidoglycolate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)N([C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[O-])[Si](C)(C)C(C)(C)C2143.3Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(-)-ureidoglycolate 10V, Negative-QTOFsplash10-0006-9200000000-dc0f9713ce6443a3069d2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(-)-ureidoglycolate 20V, Negative-QTOFsplash10-052f-9000000000-b0a34b15c202f6a9db7e2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(-)-ureidoglycolate 40V, Negative-QTOFsplash10-0006-9000000000-27326a58646a072303242019-02-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB031147
KNApSAcK IDNot Available
Chemspider ID19951218
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID57296
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available