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Showing metabocard for N-carbamoylglutamic Acid (HMDB0062795)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2017-03-23 06:19:46 UTC
Update Date2023-02-21 17:31:10 UTC
HMDB IDHMDB0062795
Secondary Accession Numbers
  • HMDB62795
Metabolite Identification
Common NameN-carbamoylglutamic Acid
DescriptionN-carbamoylglutamic Acid, also known as N-Carbamoylglutamate, is classified as a glutamic acid or a Glutamic acid derivative. Glutamic acids are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. N-carbamoylglutamic Acid is considered to be soluble (in water) and acidic
Structure
Data?1677000670
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062795 (N-carbamoylglutamic Acid)


  Mrv1652303231707192D          

 13 12  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
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3D MOL for HMDB0062795 (N-carbamoylglutamic Acid)

HMDB0062795
     RDKit          3D
N-carbamoylglutamic Acid
 23 22  0  0  0  0  0  0  0  0999 V2000
   -3.2076   -1.6280   -0.7754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2660   -1.3053    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5347   -2.3304    0.6058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0147    0.0530    0.3175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7913    0.7538   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394    0.0426    0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7037    0.5832    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7372   -0.2319    1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3542   -1.1999    1.7043 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0744    0.0418    0.9309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7665    0.8303   -1.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6480    0.3483   -2.3151 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2923    1.4754   -2.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8187   -0.9498   -1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3542   -2.3122    1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7608    0.5652    0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8413    1.7897    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1762    0.1184    1.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668   -1.0405    0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8211    1.6319    0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307    0.6028   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6969   -0.3019    0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108    2.4636   -1.9857 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
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  5 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
 10 22  1  0
 13 23  1  0
M  END
Download

3D SDF for HMDB0062795 (N-carbamoylglutamic Acid)


  Mrv1652303231707192D          

 13 12  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062795

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)

> <INCHI_KEY>
LCQLHJZYVOQKHU-UHFFFAOYSA-N

> <FORMULA>
C6H10N2O5

> <MOLECULAR_WEIGHT>
190.155

> <EXACT_MASS>
190.05897143

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.758696121635623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(C-hydroxycarbonimidoyl)amino]pentanedioic acid

> <ALOGPS_LOGP>
-1.16

> <JCHEM_LOGP>
-2.161375713236108

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.4504116690720203

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.914496346993521

> <JCHEM_PKA_STRONGEST_BASIC>
15.000000000189571

> <JCHEM_POLAR_SURFACE_AREA>
130.71

> <JCHEM_REFRACTIVITY>
50.344800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(C-hydroxycarbonimidoylamino)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0062795 (N-carbamoylglutamic Acid)

HMDB0062795
     RDKit          3D
N-carbamoylglutamic Acid
 23 22  0  0  0  0  0  0  0  0999 V2000
   -3.2076   -1.6280   -0.7754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2660   -1.3053    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5347   -2.3304    0.6058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0147    0.0530    0.3175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7913    0.7538   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394    0.0426    0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7037    0.5832    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7372   -0.2319    1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3542   -1.1999    1.7043 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0744    0.0418    0.9309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7665    0.8303   -1.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6480    0.3483   -2.3151 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2923    1.4754   -2.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8187   -0.9498   -1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3542   -2.3122    1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7608    0.5652    0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8413    1.7897    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1762    0.1184    1.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668   -1.0405    0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8211    1.6319    0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307    0.6028   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6969   -0.3019    0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108    2.4636   -1.9857 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
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  5 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
 10 22  1  0
 13 23  1  0
M  END
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PDB for HMDB0062795 (N-carbamoylglutamic Acid)

HEADER    PROTEIN                                 23-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-17         0                                  
HETATM    1  O   UNK     0       1.953   2.667   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.286   4.977   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       8.621   3.437   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       9.955   1.127   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       7.287   1.127   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.621   0.357   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       5.954   0.357   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0062795 (N-carbamoylglutamic Acid)

COMPND    HMDB0062795
HETATM    1  N1  UNL     1      -3.208  -1.628  -0.775  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.266  -1.305   0.037  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.535  -2.330   0.606  1.00  0.00           O  
HETATM    4  N2  UNL     1      -2.015   0.053   0.318  1.00  0.00           N  
HETATM    5  C2  UNL     1      -0.791   0.754  -0.098  1.00  0.00           C  
HETATM    6  C3  UNL     1       0.339   0.043   0.549  1.00  0.00           C  
HETATM    7  C4  UNL     1       1.704   0.583   0.275  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.737  -0.232   1.004  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.354  -1.200   1.704  1.00  0.00           O  
HETATM   10  O3  UNL     1       4.074   0.042   0.931  1.00  0.00           O  
HETATM   11  C6  UNL     1      -0.766   0.830  -1.556  1.00  0.00           C  
HETATM   12  O4  UNL     1      -1.648   0.348  -2.315  1.00  0.00           O  
HETATM   13  O5  UNL     1       0.292   1.475  -2.173  1.00  0.00           O  
HETATM   14  H1  UNL     1      -3.819  -0.950  -1.259  1.00  0.00           H  
HETATM   15  H2  UNL     1      -1.354  -2.312   1.600  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.761   0.565   0.854  1.00  0.00           H  
HETATM   17  H4  UNL     1      -0.841   1.790   0.297  1.00  0.00           H  
HETATM   18  H5  UNL     1       0.176   0.118   1.659  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.367  -1.040   0.308  1.00  0.00           H  
HETATM   20  H7  UNL     1       1.821   1.632   0.625  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.931   0.603  -0.814  1.00  0.00           H  
HETATM   22  H9  UNL     1       4.697  -0.302   0.211  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.511   2.464  -1.986  1.00  0.00           H  
CONECT    1    2    2   14
CONECT    2    3    4
CONECT    3   15
CONECT    4    5   16
CONECT    5    6   11   17
CONECT    6    7   18   19
CONECT    7    8   20   21
CONECT    8    9    9   10
CONECT   10   22
CONECT   11   12   12   13
CONECT   13   23
END
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SMILES for HMDB0062795 (N-carbamoylglutamic Acid)

OC(=O)CCC(NC(O)=N)C(O)=O
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INCHI for HMDB0062795 (N-carbamoylglutamic Acid)

InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
N-CarbamoylglutamateGenerator
Chemical FormulaC6H10N2O5
Average Molecular Weight190.155
Monoisotopic Molecular Weight190.05897143
IUPAC Name2-[(C-hydroxycarbonimidoyl)amino]pentanedioic acid
Traditional Name2-(C-hydroxycarbonimidoylamino)pentanedioic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CCC(NC(O)=N)C(O)=O
InChI Identifier
InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)
InChI KeyLCQLHJZYVOQKHU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentGlutamic acid and derivatives
Alternative Parents
Substituents
  • Glutamic acid or derivatives
  • N-carbamoyl-alpha-amino acid
  • N-carbamoyl-alpha-amino acid or derivatives
  • Fatty acid
  • Dicarboxylic acid or derivatives
  • Urea
  • Carbonic acid derivative
  • Carboxylic acid
  • Organic oxide
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility19.1 g/lALOGPS
LogP-1.06ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-1.2ALOGPS
logP-2.2ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)-2.9ChemAxon
pKa (Strongest Basic)15ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area130.71 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity50.34 m³·mol⁻¹ChemAxon
Polarizability16.76 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]+143.31231661259
DarkChem[M-H]-138.18631661259
DeepCCS[M+H]+136.21630932474
DeepCCS[M-H]-132.38830932474
DeepCCS[M-2H]-170.02530932474
DeepCCS[M+Na]+145.56330932474
AllCCS[M+H]+142.432859911
AllCCS[M+H-H2O]+138.732859911
AllCCS[M+NH4]+145.932859911
AllCCS[M+Na]+146.932859911
AllCCS[M-H]-136.132859911
AllCCS[M+Na-2H]-137.332859911
AllCCS[M+HCOO]-138.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-carbamoylglutamic AcidOC(=O)CCC(NC(O)=N)C(O)=O3246.1Standard polar33892256
N-carbamoylglutamic AcidOC(=O)CCC(NC(O)=N)C(O)=O1638.8Standard non polar33892256
N-carbamoylglutamic AcidOC(=O)CCC(NC(O)=N)C(O)=O2058.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-carbamoylglutamic Acid,1TMS,isomer #1C[Si](C)(C)OC(=O)CCC(NC(=N)O)C(=O)O2059.0Semi standard non polar33892256
N-carbamoylglutamic Acid,1TMS,isomer #2C[Si](C)(C)OC(=N)NC(CCC(=O)O)C(=O)O2004.2Semi standard non polar33892256
N-carbamoylglutamic Acid,1TMS,isomer #3C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=N)O2038.8Semi standard non polar33892256
N-carbamoylglutamic Acid,1TMS,isomer #4C[Si](C)(C)N(C(=N)O)C(CCC(=O)O)C(=O)O2040.8Semi standard non polar33892256
N-carbamoylglutamic Acid,1TMS,isomer #5C[Si](C)(C)N=C(O)NC(CCC(=O)O)C(=O)O1979.6Semi standard non polar33892256
N-carbamoylglutamic Acid,2TMS,isomer #1C[Si](C)(C)OC(=N)NC(CCC(=O)O[Si](C)(C)C)C(=O)O2031.3Semi standard non polar33892256
N-carbamoylglutamic Acid,2TMS,isomer #10C[Si](C)(C)N=C(O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C2124.9Semi standard non polar33892256
N-carbamoylglutamic Acid,2TMS,isomer #2C[Si](C)(C)OC(=O)CCC(NC(=N)O)C(=O)O[Si](C)(C)C2128.5Semi standard non polar33892256
N-carbamoylglutamic Acid,2TMS,isomer #3C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=N)O)[Si](C)(C)C2084.0Semi standard non polar33892256
N-carbamoylglutamic Acid,2TMS,isomer #4C[Si](C)(C)N=C(O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O2074.0Semi standard non polar33892256
N-carbamoylglutamic Acid,2TMS,isomer #5C[Si](C)(C)OC(=N)NC(CCC(=O)O)C(=O)O[Si](C)(C)C2054.2Semi standard non polar33892256
N-carbamoylglutamic Acid,2TMS,isomer #6C[Si](C)(C)N=C(NC(CCC(=O)O)C(=O)O)O[Si](C)(C)C1959.5Semi standard non polar33892256
N-carbamoylglutamic Acid,2TMS,isomer #7C[Si](C)(C)OC(=N)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C2051.3Semi standard non polar33892256
N-carbamoylglutamic Acid,2TMS,isomer #8C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=N)O)[Si](C)(C)C2086.5Semi standard non polar33892256
N-carbamoylglutamic Acid,2TMS,isomer #9C[Si](C)(C)N=C(O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C2078.4Semi standard non polar33892256
N-carbamoylglutamic Acid,3TMS,isomer #1C[Si](C)(C)OC(=N)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2052.5Semi standard non polar33892256
N-carbamoylglutamic Acid,3TMS,isomer #10C[Si](C)(C)N=C(O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C2105.5Semi standard non polar33892256
N-carbamoylglutamic Acid,3TMS,isomer #2C[Si](C)(C)N=C(NC(CCC(=O)O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C2005.0Semi standard non polar33892256
N-carbamoylglutamic Acid,3TMS,isomer #3C[Si](C)(C)OC(=N)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C2031.1Semi standard non polar33892256
N-carbamoylglutamic Acid,3TMS,isomer #4C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=N)O)[Si](C)(C)C2066.0Semi standard non polar33892256
N-carbamoylglutamic Acid,3TMS,isomer #5C[Si](C)(C)N=C(O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2091.9Semi standard non polar33892256
N-carbamoylglutamic Acid,3TMS,isomer #6C[Si](C)(C)N=C(O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C2107.2Semi standard non polar33892256
N-carbamoylglutamic Acid,3TMS,isomer #7C[Si](C)(C)N=C(NC(CCC(=O)O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1998.2Semi standard non polar33892256
N-carbamoylglutamic Acid,3TMS,isomer #8C[Si](C)(C)OC(=N)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C2036.2Semi standard non polar33892256
N-carbamoylglutamic Acid,3TMS,isomer #9C[Si](C)(C)N=C(O[Si](C)(C)C)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C2004.8Semi standard non polar33892256
N-carbamoylglutamic Acid,4TMS,isomer #1C[Si](C)(C)N=C(NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C2024.1Semi standard non polar33892256
N-carbamoylglutamic Acid,4TMS,isomer #1C[Si](C)(C)N=C(NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1814.2Standard non polar33892256
N-carbamoylglutamic Acid,4TMS,isomer #1C[Si](C)(C)N=C(NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C2649.7Standard polar33892256
N-carbamoylglutamic Acid,4TMS,isomer #2C[Si](C)(C)OC(=N)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2039.2Semi standard non polar33892256
N-carbamoylglutamic Acid,4TMS,isomer #2C[Si](C)(C)OC(=N)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2010.0Standard non polar33892256
N-carbamoylglutamic Acid,4TMS,isomer #2C[Si](C)(C)OC(=N)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2522.7Standard polar33892256
N-carbamoylglutamic Acid,4TMS,isomer #3C[Si](C)(C)N=C(O[Si](C)(C)C)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C2028.9Semi standard non polar33892256
N-carbamoylglutamic Acid,4TMS,isomer #3C[Si](C)(C)N=C(O[Si](C)(C)C)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C1974.0Standard non polar33892256
N-carbamoylglutamic Acid,4TMS,isomer #3C[Si](C)(C)N=C(O[Si](C)(C)C)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C2468.1Standard polar33892256
N-carbamoylglutamic Acid,4TMS,isomer #4C[Si](C)(C)N=C(O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2126.0Semi standard non polar33892256
N-carbamoylglutamic Acid,4TMS,isomer #4C[Si](C)(C)N=C(O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C1911.7Standard non polar33892256
N-carbamoylglutamic Acid,4TMS,isomer #4C[Si](C)(C)N=C(O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2526.9Standard polar33892256
N-carbamoylglutamic Acid,4TMS,isomer #5C[Si](C)(C)N=C(O[Si](C)(C)C)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C2025.3Semi standard non polar33892256
N-carbamoylglutamic Acid,4TMS,isomer #5C[Si](C)(C)N=C(O[Si](C)(C)C)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C1949.4Standard non polar33892256
N-carbamoylglutamic Acid,4TMS,isomer #5C[Si](C)(C)N=C(O[Si](C)(C)C)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C2429.5Standard polar33892256
N-carbamoylglutamic Acid,5TMS,isomer #1C[Si](C)(C)N=C(O[Si](C)(C)C)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2025.8Semi standard non polar33892256
N-carbamoylglutamic Acid,5TMS,isomer #1C[Si](C)(C)N=C(O[Si](C)(C)C)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C1971.9Standard non polar33892256
N-carbamoylglutamic Acid,5TMS,isomer #1C[Si](C)(C)N=C(O[Si](C)(C)C)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2179.2Standard polar33892256
N-carbamoylglutamic Acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=N)O)C(=O)O2306.0Semi standard non polar33892256
N-carbamoylglutamic Acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=N)NC(CCC(=O)O)C(=O)O2255.4Semi standard non polar33892256
N-carbamoylglutamic Acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=N)O2297.5Semi standard non polar33892256
N-carbamoylglutamic Acid,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(=N)O)C(CCC(=O)O)C(=O)O2288.7Semi standard non polar33892256
N-carbamoylglutamic Acid,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C(O)NC(CCC(=O)O)C(=O)O2231.7Semi standard non polar33892256
N-carbamoylglutamic Acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=N)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2529.0Semi standard non polar33892256
N-carbamoylglutamic Acid,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)N=C(O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C2514.9Semi standard non polar33892256
N-carbamoylglutamic Acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=N)O)C(=O)O[Si](C)(C)C(C)(C)C2600.5Semi standard non polar33892256
N-carbamoylglutamic Acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=N)O)[Si](C)(C)C(C)(C)C2544.4Semi standard non polar33892256
N-carbamoylglutamic Acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2489.5Semi standard non polar33892256
N-carbamoylglutamic Acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=N)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2555.7Semi standard non polar33892256
N-carbamoylglutamic Acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C(NC(CCC(=O)O)C(=O)O)O[Si](C)(C)C(C)(C)C2419.1Semi standard non polar33892256
N-carbamoylglutamic Acid,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=N)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C2477.8Semi standard non polar33892256
N-carbamoylglutamic Acid,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=N)O)[Si](C)(C)C(C)(C)C2545.9Semi standard non polar33892256
N-carbamoylglutamic Acid,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)N=C(O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2494.1Semi standard non polar33892256
N-carbamoylglutamic Acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=N)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2718.9Semi standard non polar33892256
N-carbamoylglutamic Acid,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)N=C(O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2707.9Semi standard non polar33892256
N-carbamoylglutamic Acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C2656.5Semi standard non polar33892256
N-carbamoylglutamic Acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=N)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2699.1Semi standard non polar33892256
N-carbamoylglutamic Acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=N)O)[Si](C)(C)C(C)(C)C2721.1Semi standard non polar33892256
N-carbamoylglutamic Acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C(O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2695.0Semi standard non polar33892256
N-carbamoylglutamic Acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C(O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2712.4Semi standard non polar33892256
N-carbamoylglutamic Acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N=C(NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2649.7Semi standard non polar33892256
N-carbamoylglutamic Acid,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=N)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2701.2Semi standard non polar33892256
N-carbamoylglutamic Acid,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C2641.2Semi standard non polar33892256
N-carbamoylglutamic Acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2825.8Semi standard non polar33892256
N-carbamoylglutamic Acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2454.2Standard non polar33892256
N-carbamoylglutamic Acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2865.2Standard polar33892256
N-carbamoylglutamic Acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=N)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2885.2Semi standard non polar33892256
N-carbamoylglutamic Acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=N)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2742.1Standard non polar33892256
N-carbamoylglutamic Acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=N)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2827.6Standard polar33892256
N-carbamoylglutamic Acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2850.5Semi standard non polar33892256
N-carbamoylglutamic Acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2613.0Standard non polar33892256
N-carbamoylglutamic Acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2772.0Standard polar33892256
N-carbamoylglutamic Acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2901.1Semi standard non polar33892256
N-carbamoylglutamic Acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2608.2Standard non polar33892256
N-carbamoylglutamic Acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2858.9Standard polar33892256
N-carbamoylglutamic Acid,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2862.2Semi standard non polar33892256
N-carbamoylglutamic Acid,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2606.9Standard non polar33892256
N-carbamoylglutamic Acid,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2750.2Standard polar33892256
N-carbamoylglutamic Acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3026.5Semi standard non polar33892256
N-carbamoylglutamic Acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2791.1Standard non polar33892256
N-carbamoylglutamic Acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2697.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-carbamoylglutamic Acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0007-8900000000-4452806a42d2adad146a2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-carbamoylglutamic Acid GC-MS (3 TMS) - 70eV, Positivesplash10-00du-9275000000-ef682d2e59e531127abe2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-carbamoylglutamic 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 - N-carbamoylglutamic Acid 10V, Positive-QTOFsplash10-00di-0900000000-c9cf0a105f8432281f0b2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-carbamoylglutamic Acid 20V, Positive-QTOFsplash10-0f6t-2900000000-575dd80a5e99be03476f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-carbamoylglutamic Acid 40V, Positive-QTOFsplash10-0w2m-9300000000-b632590e5aaaca3b39d72017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-carbamoylglutamic Acid 10V, Negative-QTOFsplash10-002p-3900000000-8e508f6e69965e76b3d42017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-carbamoylglutamic Acid 20V, Negative-QTOFsplash10-0f97-5900000000-748e76989b2a246d5caa2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-carbamoylglutamic Acid 40V, Negative-QTOFsplash10-0006-9100000000-83bb6a611edc503ce8692017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-carbamoylglutamic Acid 10V, Negative-QTOFsplash10-004i-0900000000-1e778db9d175d107c1e82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-carbamoylglutamic Acid 20V, Negative-QTOFsplash10-0ufr-0900000000-26a18202cd21b1dde0ef2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-carbamoylglutamic Acid 40V, Negative-QTOFsplash10-0006-9100000000-9b6025a7086640547e182021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-carbamoylglutamic Acid 10V, Positive-QTOFsplash10-000t-0900000000-f188d2a0cb5cd9339c152021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-carbamoylglutamic Acid 20V, Positive-QTOFsplash10-0f8a-2900000000-35ee8b2364fb20de3e502021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-carbamoylglutamic Acid 40V, Positive-QTOFsplash10-000f-9000000000-c4184670d49c17c416b62021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID86349
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