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Showing metabocard for L-3-Amino-2-(oxalylamino)propanoic acid (HMDB0038668)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:00:01 UTC
Update Date2023-02-21 17:26:41 UTC
HMDB IDHMDB0038668
Secondary Accession Numbers
  • HMDB38668
Metabolite Identification
Common NameL-3-Amino-2-(oxalylamino)propanoic acid
DescriptionL-3-Amino-2-(oxalylamino)propanoic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. L-3-Amino-2-(oxalylamino)propanoic acid has been detected, but not quantified in, pulses. This could make L-3-amino-2-(oxalylamino)propanoic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on L-3-Amino-2-(oxalylamino)propanoic acid.
Structure
Data?1677000401
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038668 (L-3-Amino-2-(oxalylamino)propanoic acid)


  Mrv0541 05061310342D          

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 C   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
   -0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  2  0  0  0  0
  9  4  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  5  2  0  0  0  0
M  END
Download

3D MOL for HMDB0038668 (L-3-Amino-2-(oxalylamino)propanoic acid)

HMDB0038668
     RDKit          3D
L-3-Amino-2-(oxalylamino)propanoic acid
 20 19  0  0  0  0  0  0  0  0999 V2000
   -2.5874   -0.2317    1.0938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6514    0.6226    0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4687   -0.2729    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358    0.4958   -0.6576 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8117    0.6228   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533    0.0701    1.0473 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698    1.3873   -0.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6224    1.9314   -1.8000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0996    1.5006   -0.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9617   -1.3295   -0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4724   -1.4022   -2.0323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417   -2.2500   -0.5259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5147   -0.2948    0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1870   -1.0842    1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2794    1.4572    1.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756    0.9813   -0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0959   -0.6922    0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3061    0.9377   -1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5575    0.7521    0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6202   -3.2014   -0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  3 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  4 18  1  0
  9 19  1  0
 12 20  1  0
M  END
Download

3D SDF for HMDB0038668 (L-3-Amino-2-(oxalylamino)propanoic acid)


  Mrv0541 05061310342D          

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 C   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
   -0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  2  0  0  0  0
  9  4  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  5  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038668

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H8N2O5/c6-1-2(4(9)10)7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)

> <INCHI_KEY>
FNXJKVNOUQAQMB-UHFFFAOYSA-N

> <FORMULA>
C5H8N2O5

> <MOLECULAR_WEIGHT>
176.1274

> <EXACT_MASS>
176.043321376

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
14.815508783955217

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-amino-2-(carboxyformamido)propanoic acid

> <ALOGPS_LOGP>
-3.38

> <JCHEM_LOGP>
-4.545025269722786

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.9881017945509076

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.159196278016239

> <JCHEM_PKA_STRONGEST_BASIC>
9.279367512842128

> <JCHEM_POLAR_SURFACE_AREA>
129.72

> <JCHEM_REFRACTIVITY>
34.937200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-2-(carboxyformamido)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0038668 (L-3-Amino-2-(oxalylamino)propanoic acid)

HMDB0038668
     RDKit          3D
L-3-Amino-2-(oxalylamino)propanoic acid
 20 19  0  0  0  0  0  0  0  0999 V2000
   -2.5874   -0.2317    1.0938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6514    0.6226    0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4687   -0.2729    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358    0.4958   -0.6576 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8117    0.6228   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533    0.0701    1.0473 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698    1.3873   -0.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6224    1.9314   -1.8000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0996    1.5006   -0.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9617   -1.3295   -0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4724   -1.4022   -2.0323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417   -2.2500   -0.5259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5147   -0.2948    0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1870   -1.0842    1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2794    1.4572    1.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756    0.9813   -0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0959   -0.6922    0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3061    0.9377   -1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5575    0.7521    0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6202   -3.2014   -0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  3 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  4 18  1  0
  9 19  1  0
 12 20  1  0
M  END
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PDB for HMDB0038668 (L-3-Amino-2-(oxalylamino)propanoic acid)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.080   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -1.540   0.000   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       2.310   1.334   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       2.310   4.001   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.540   2.667   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.770   4.001   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       5.390   4.001   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.390   1.334   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    4    7                                                  
CONECT    3    5    7    8                                                  
CONECT    4    2    9   10                                                  
CONECT    5    3   11   12                                                  
CONECT    6    1                                                            
CONECT    7    2    3                                                       
CONECT    8    3                                                            
CONECT    9    4                                                            
CONECT   10    4                                                            
CONECT   11    5                                                            
CONECT   12    5                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0038668 (L-3-Amino-2-(oxalylamino)propanoic acid)

COMPND    HMDB0038668
HETATM    1  N1  UNL     1      -2.587  -0.232   1.094  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.651   0.623   0.426  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.469  -0.273   0.026  1.00  0.00           C  
HETATM    4  N2  UNL     1       0.536   0.496  -0.658  1.00  0.00           N  
HETATM    5  C3  UNL     1       1.812   0.623  -0.061  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.053   0.070   1.047  1.00  0.00           O  
HETATM    7  C4  UNL     1       2.870   1.387  -0.703  1.00  0.00           C  
HETATM    8  O2  UNL     1       2.622   1.931  -1.800  1.00  0.00           O  
HETATM    9  O3  UNL     1       4.100   1.501  -0.112  1.00  0.00           O  
HETATM   10  C5  UNL     1      -0.962  -1.330  -0.881  1.00  0.00           C  
HETATM   11  O4  UNL     1      -0.472  -1.402  -2.032  1.00  0.00           O  
HETATM   12  O5  UNL     1      -1.942  -2.250  -0.526  1.00  0.00           O  
HETATM   13  H1  UNL     1      -3.515  -0.295   0.672  1.00  0.00           H  
HETATM   14  H2  UNL     1      -2.187  -1.084   1.485  1.00  0.00           H  
HETATM   15  H3  UNL     1      -1.279   1.457   1.045  1.00  0.00           H  
HETATM   16  H4  UNL     1      -2.076   0.981  -0.538  1.00  0.00           H  
HETATM   17  H5  UNL     1      -0.096  -0.692   0.988  1.00  0.00           H  
HETATM   18  H6  UNL     1       0.306   0.938  -1.567  1.00  0.00           H  
HETATM   19  H7  UNL     1       4.557   0.752   0.356  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.620  -3.201  -0.361  1.00  0.00           H  
CONECT    1    2   13   14
CONECT    2    3   15   16
CONECT    3    4   10   17
CONECT    4    5   18
CONECT    5    6    6    7
CONECT    7    8    8    9
CONECT    9   19
CONECT   10   11   11   12
CONECT   12   20
END
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SMILES for HMDB0038668 (L-3-Amino-2-(oxalylamino)propanoic acid)

NCC(NC(=O)C(O)=O)C(O)=O
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INCHI for HMDB0038668 (L-3-Amino-2-(oxalylamino)propanoic acid)

InChI=1S/C5H8N2O5/c6-1-2(4(9)10)7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
L-3-Amino-2-(oxalylamino)propanoateGenerator
3-amino-N-(Carboxycarbonyl)-L-alanineHMDB
BOAAHMDB
Oxalyldiaminopropionic acidHMDB, MeSH
3-oxalylamino-2-Aminopropionic acidMeSH, HMDB
Carboxycarbonyl-aminoalanineMeSH, HMDB
Lathyrus neurotoxinMeSH, HMDB
ODAPMeSH, HMDB
beta-N-oxalylamino-L-AlanineMeSH, HMDB
beta-N-OxalylaminoalanineMeSH, HMDB
DencichinMeSH, HMDB
DencichineMeSH, HMDB
Oxalyldiaminopropionic acid, (L-ala)-isomerMeSH, HMDB
2-oxalylamino-3-Aminopropionic acidMeSH, HMDB
L-BOAAMeSH, HMDB
beta-N-Oxalylaminoalanine, (L)-isomerMeSH, HMDB
(2-amino-2-Carboxymethyl)-L-oxamic acidMeSH, HMDB
OxalylaminoalanineMeSH, HMDB
3-Amino-2-(carboxyformamido)propanoateGenerator
3-Amino-N-(carboxycarbonyl)alanineMeSH
3-Amino-N-(carboxycarbonyl)-DL-alanineMeSH
Chemical FormulaC5H8N2O5
Average Molecular Weight176.1274
Monoisotopic Molecular Weight176.043321376
IUPAC Name3-amino-2-(carboxyformamido)propanoic acid
Traditional Name3-amino-2-(carboxyformamido)propanoic acid
CAS Registry Number61277-72-3
SMILES
NCC(NC(=O)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C5H8N2O5/c6-1-2(4(9)10)7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)
InChI KeyFNXJKVNOUQAQMB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl 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-acyl-alpha amino acids
Alternative Parents
Substituents
  • N-acyl-alpha-amino acid
  • Dicarboxylic acid or derivatives
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Amino acid
  • Carboxylic acid
  • Organic oxide
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Amine
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point170 - 172 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility15.7 g/LALOGPS
logP-3.4ALOGPS
logP-4.5ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)2.16ChemAxon
pKa (Strongest Basic)9.28ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area129.72 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity34.94 m³·mol⁻¹ChemAxon
Polarizability14.82 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]+139.56231661259
DarkChem[M-H]-135.57831661259
DeepCCS[M+H]+131.56330932474
DeepCCS[M-H]-127.73330932474
DeepCCS[M-2H]-165.05730932474
DeepCCS[M+Na]+140.4930932474
AllCCS[M+H]+138.432859911
AllCCS[M+H-H2O]+134.632859911
AllCCS[M+NH4]+141.932859911
AllCCS[M+Na]+142.932859911
AllCCS[M-H]-129.932859911
AllCCS[M+Na-2H]-131.432859911
AllCCS[M+HCOO]-133.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
L-3-Amino-2-(oxalylamino)propanoic acidNCC(NC(=O)C(O)=O)C(O)=O2371.5Standard polar33892256
L-3-Amino-2-(oxalylamino)propanoic acidNCC(NC(=O)C(O)=O)C(O)=O1704.8Standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acidNCC(NC(=O)C(O)=O)C(O)=O1885.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
L-3-Amino-2-(oxalylamino)propanoic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)C(=O)NC(CN)C(=O)O1720.1Semi standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,1TMS,isomer #2C[Si](C)(C)OC(=O)C(CN)NC(=O)C(=O)O1770.9Semi standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,1TMS,isomer #3C[Si](C)(C)NCC(NC(=O)C(=O)O)C(=O)O1829.0Semi standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,1TMS,isomer #4C[Si](C)(C)N(C(=O)C(=O)O)C(CN)C(=O)O1726.0Semi standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C(=O)NC(CN)C(=O)O[Si](C)(C)C1797.8Semi standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,2TMS,isomer #2C[Si](C)(C)NCC(NC(=O)C(=O)O[Si](C)(C)C)C(=O)O1853.9Semi standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,2TMS,isomer #3C[Si](C)(C)OC(=O)C(=O)N(C(CN)C(=O)O)[Si](C)(C)C1766.7Semi standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,2TMS,isomer #4C[Si](C)(C)NCC(NC(=O)C(=O)O)C(=O)O[Si](C)(C)C1896.4Semi standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,2TMS,isomer #5C[Si](C)(C)OC(=O)C(CN)N(C(=O)C(=O)O)[Si](C)(C)C1760.3Semi standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,2TMS,isomer #6C[Si](C)(C)N(CC(NC(=O)C(=O)O)C(=O)O)[Si](C)(C)C2036.1Semi standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,2TMS,isomer #7C[Si](C)(C)NCC(C(=O)O)N(C(=O)C(=O)O)[Si](C)(C)C1857.4Semi standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,3TMS,isomer #1C[Si](C)(C)NCC(NC(=O)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1912.0Semi standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,3TMS,isomer #1C[Si](C)(C)NCC(NC(=O)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1836.8Standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C(=O)N(C(CN)C(=O)O[Si](C)(C)C)[Si](C)(C)C1809.6Semi standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C(=O)N(C(CN)C(=O)O[Si](C)(C)C)[Si](C)(C)C1841.3Standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)C(=O)NC(CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O2031.4Semi standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)C(=O)NC(CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O1963.7Standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,3TMS,isomer #4C[Si](C)(C)NCC(C(=O)O)N(C(=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C1896.7Semi standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,3TMS,isomer #4C[Si](C)(C)NCC(C(=O)O)N(C(=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C1937.8Standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,3TMS,isomer #5C[Si](C)(C)OC(=O)C(CN([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(=O)O2069.3Semi standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,3TMS,isomer #5C[Si](C)(C)OC(=O)C(CN([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(=O)O1925.9Standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,3TMS,isomer #6C[Si](C)(C)NCC(C(=O)O[Si](C)(C)C)N(C(=O)C(=O)O)[Si](C)(C)C1886.5Semi standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,3TMS,isomer #6C[Si](C)(C)NCC(C(=O)O[Si](C)(C)C)N(C(=O)C(=O)O)[Si](C)(C)C1902.5Standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,3TMS,isomer #7C[Si](C)(C)N(C(=O)C(=O)O)C(CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O2007.1Semi standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,3TMS,isomer #7C[Si](C)(C)N(C(=O)C(=O)O)C(CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O2025.3Standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C(=O)NC(CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2067.0Semi standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C(=O)NC(CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C1984.0Standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,4TMS,isomer #2C[Si](C)(C)NCC(C(=O)O[Si](C)(C)C)N(C(=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C1922.1Semi standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,4TMS,isomer #2C[Si](C)(C)NCC(C(=O)O[Si](C)(C)C)N(C(=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C1929.0Standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,4TMS,isomer #3C[Si](C)(C)OC(=O)C(=O)N(C(CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C2027.2Semi standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,4TMS,isomer #3C[Si](C)(C)OC(=O)C(=O)N(C(CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C2048.5Standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,4TMS,isomer #4C[Si](C)(C)OC(=O)C(CN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(=O)O)[Si](C)(C)C2025.3Semi standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,4TMS,isomer #4C[Si](C)(C)OC(=O)C(CN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(=O)O)[Si](C)(C)C2026.8Standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)C(=O)N(C(CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2063.6Semi standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)C(=O)N(C(CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2052.9Standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=O)NC(CN)C(=O)O1992.4Semi standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CN)NC(=O)C(=O)O2059.8Semi standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCC(NC(=O)C(=O)O)C(=O)O2096.5Semi standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(=O)C(=O)O)C(CN)C(=O)O2004.9Semi standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=O)NC(CN)C(=O)O[Si](C)(C)C(C)(C)C2279.6Semi standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCC(NC(=O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2325.8Semi standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(=O)N(C(CN)C(=O)O)[Si](C)(C)C(C)(C)C2248.3Semi standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NCC(NC(=O)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2417.4Semi standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(CN)N(C(=O)C(=O)O)[Si](C)(C)C(C)(C)C2263.4Semi standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N(CC(NC(=O)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C2493.2Semi standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)NCC(C(=O)O)N(C(=O)C(=O)O)[Si](C)(C)C(C)(C)C2358.1Semi standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCC(NC(=O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2572.9Semi standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCC(NC(=O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2423.4Standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(=O)N(C(CN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2442.4Semi standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(=O)N(C(CN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2428.0Standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(=O)NC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2696.3Semi standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(=O)NC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2510.3Standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NCC(C(=O)O)N(C(=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2551.9Semi standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NCC(C(=O)O)N(C(=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2484.2Standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C(=O)O2780.0Semi standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C(=O)O2494.1Standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(=O)O)[Si](C)(C)C(C)(C)C2585.6Semi standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(=O)O)[Si](C)(C)C(C)(C)C2473.3Standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N(C(=O)C(=O)O)C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2662.1Semi standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N(C(=O)C(=O)O)C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2541.8Standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=O)NC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2944.1Semi standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=O)NC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2703.9Standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2735.0Semi standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2682.2Standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(=O)N(C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2881.4Semi standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(=O)N(C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2740.0Standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(=O)O)[Si](C)(C)C(C)(C)C2909.5Semi standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(=O)O)[Si](C)(C)C(C)(C)C2755.6Standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=O)N(C(CN([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)C3078.6Semi standard non polar33892256
L-3-Amino-2-(oxalylamino)propanoic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=O)N(C(CN([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)C2950.2Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - L-3-Amino-2-(oxalylamino)propanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-001l-9200000000-56fbde8c7c6cc93301f92017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-3-Amino-2-(oxalylamino)propanoic acid GC-MS (2 TMS) - 70eV, Positivesplash10-0089-9240000000-fde3935c0c77c82552022017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-3-Amino-2-(oxalylamino)propanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-3-Amino-2-(oxalylamino)propanoic 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 - L-3-Amino-2-(oxalylamino)propanoic acid 10V, Positive-QTOFsplash10-01t9-1900000000-ccc421e99c75411197b12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-3-Amino-2-(oxalylamino)propanoic acid 20V, Positive-QTOFsplash10-03e9-5900000000-abd0eeaa9ca8a84e40212016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-3-Amino-2-(oxalylamino)propanoic acid 40V, Positive-QTOFsplash10-01ox-9300000000-71a0d5442e949f525cb42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-3-Amino-2-(oxalylamino)propanoic acid 10V, Negative-QTOFsplash10-004i-0900000000-5c969276171b5211bf2e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-3-Amino-2-(oxalylamino)propanoic acid 20V, Negative-QTOFsplash10-0059-2900000000-bd92dce1bb69359167942016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-3-Amino-2-(oxalylamino)propanoic acid 40V, Negative-QTOFsplash10-0006-9300000000-5d26e515d958373f8c232016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-3-Amino-2-(oxalylamino)propanoic acid 10V, Positive-QTOFsplash10-0a6r-0900000000-c8da0ed05a960b36152d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-3-Amino-2-(oxalylamino)propanoic acid 20V, Positive-QTOFsplash10-000i-9300000000-039df959c0d609e980a72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-3-Amino-2-(oxalylamino)propanoic acid 40V, Positive-QTOFsplash10-0a4i-9000000000-759667e12ce50bf920592021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-3-Amino-2-(oxalylamino)propanoic acid 10V, Negative-QTOFsplash10-0fc0-2900000000-5efafa93006ef3560a2f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-3-Amino-2-(oxalylamino)propanoic acid 20V, Negative-QTOFsplash10-03el-6900000000-05cdb05df7f9f2ba09492021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-3-Amino-2-(oxalylamino)propanoic acid 40V, Negative-QTOFsplash10-0006-9200000000-2d3df326a2952e51643f2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H 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]-)2023-02-04FELIX 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 Locations
  • Cytoplasm
  • Extracellular
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 IDFDB018067
KNApSAcK IDNot Available
Chemspider ID97093
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound107978
PDB IDNot Available
ChEBI ID173813
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 References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .