Hmdb loader

Showing metabocard for L-2-Amino-3-(oxalylamino)propanoic acid (HMDB0029402)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:30:12 UTC
Update Date2023-02-21 17:18:43 UTC
HMDB IDHMDB0029402
Secondary Accession Numbers
  • HMDB29402
Metabolite Identification
Common NameL-2-Amino-3-(oxalylamino)propanoic acid
DescriptionL-2-Amino-3-(oxalylamino)propanoic acid, also known as beta-N-oxalylaminoalanine or dencichin, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). L-2-Amino-3-(oxalylamino)propanoic acid has been detected, but not quantified in, several different foods, such as green tea, red tea, herbal tea, black tea, and grass peas (Lathyrus sativus). This could make L-2-amino-3-(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-2-Amino-3-(oxalylamino)propanoic acid.
Structure
Data?1676999923
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029402 (L-2-Amino-3-(oxalylamino)propanoic acid)


  Mrv0541 02241216442D          

 12 11  0  0  0  0            999 V2000
    2.1784   -1.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242   -0.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538   -1.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242   -0.8376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784    0.4186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1784    0.4186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538    0.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    0.0834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7538    0.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7538    1.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
Download

3D MOL for HMDB0029402 (L-2-Amino-3-(oxalylamino)propanoic acid)

HMDB0029402
     RDKit          3D
L-2-Amino-3-(oxalylamino)propanoic acid
 20 19  0  0  0  0  0  0  0  0999 V2000
   -1.7345   -1.5642    0.4586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6383   -0.3826   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4208    0.4143    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8086   -0.3107   -0.1321 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0210    0.3419    0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0082    1.5218    0.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2823   -0.3751    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2821   -1.5408   -0.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5085    0.2003    0.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8344    0.4582   -0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7435    0.0960    0.6824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0232    1.6804   -0.7486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8451   -1.9973    0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4948   -2.1980    0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5821   -0.5920   -1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5113    0.7031    1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3544    1.3697   -0.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7739   -1.2690   -0.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7535    1.1542    0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2558    2.2899   -0.9872 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
  2 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 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 HMDB0029402 (L-2-Amino-3-(oxalylamino)propanoic acid)


  Mrv0541 02241216442D          

 12 11  0  0  0  0            999 V2000
    2.1784   -1.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242   -0.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538   -1.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242   -0.8376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784    0.4186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1784    0.4186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538    0.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    0.0834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7538    0.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7538    1.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029402

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
NEEQFPMRODQIKX-UHFFFAOYSA-N

> <FORMULA>
C5H8N2O5

> <MOLECULAR_WEIGHT>
176.1274

> <EXACT_MASS>
176.043321376

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
14.82130258076501

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.39

> <JCHEM_LOGP>
-4.378489900515075

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.780205911494308

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5394938645152516

> <JCHEM_PKA_STRONGEST_BASIC>
8.50299163559421

> <JCHEM_POLAR_SURFACE_AREA>
129.72

> <JCHEM_REFRACTIVITY>
34.937200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0029402 (L-2-Amino-3-(oxalylamino)propanoic acid)

HMDB0029402
     RDKit          3D
L-2-Amino-3-(oxalylamino)propanoic acid
 20 19  0  0  0  0  0  0  0  0999 V2000
   -1.7345   -1.5642    0.4586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6383   -0.3826   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4208    0.4143    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8086   -0.3107   -0.1321 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0210    0.3419    0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0082    1.5218    0.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2823   -0.3751    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2821   -1.5408   -0.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5085    0.2003    0.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8344    0.4582   -0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7435    0.0960    0.6824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0232    1.6804   -0.7486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8451   -1.9973    0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4948   -2.1980    0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5821   -0.5920   -1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5113    0.7031    1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3544    1.3697   -0.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7739   -1.2690   -0.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7535    1.1542    0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2558    2.2899   -0.9872 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
  2 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  9 19  1  0
 12 20  1  0
M  END
Download

PDB for HMDB0029402 (L-2-Amino-3-(oxalylamino)propanoic acid)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       4.066  -2.346   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.659  -1.564   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.407  -2.346   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.659  -1.564   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.659  -0.001   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.066   0.781   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       4.066   0.781   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.659  -0.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.407   0.781   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       0.001   0.156   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -1.407   0.781   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.407   2.346   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2                                                            
CONECT    4    5                                                            
CONECT    5    4    6   11                                                  
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    2    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    5   10   12                                                  
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
Download

3D PDB for HMDB0029402 (L-2-Amino-3-(oxalylamino)propanoic acid)

COMPND    HMDB0029402
HETATM    1  N1  UNL     1      -1.734  -1.564   0.459  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.638  -0.383  -0.334  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.421   0.414   0.047  1.00  0.00           C  
HETATM    4  N2  UNL     1       0.809  -0.311  -0.132  1.00  0.00           N  
HETATM    5  C3  UNL     1       2.021   0.342   0.195  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.008   1.522   0.628  1.00  0.00           O  
HETATM    7  C4  UNL     1       3.282  -0.375   0.021  1.00  0.00           C  
HETATM    8  O2  UNL     1       3.282  -1.541  -0.407  1.00  0.00           O  
HETATM    9  O3  UNL     1       4.509   0.200   0.321  1.00  0.00           O  
HETATM   10  C5  UNL     1      -2.834   0.458  -0.109  1.00  0.00           C  
HETATM   11  O4  UNL     1      -3.743   0.096   0.682  1.00  0.00           O  
HETATM   12  O5  UNL     1      -3.023   1.680  -0.749  1.00  0.00           O  
HETATM   13  H1  UNL     1      -0.845  -1.997   0.724  1.00  0.00           H  
HETATM   14  H2  UNL     1      -2.495  -2.198   0.203  1.00  0.00           H  
HETATM   15  H3  UNL     1      -1.582  -0.592  -1.424  1.00  0.00           H  
HETATM   16  H4  UNL     1      -0.511   0.703   1.127  1.00  0.00           H  
HETATM   17  H5  UNL     1      -0.354   1.370  -0.514  1.00  0.00           H  
HETATM   18  H6  UNL     1       0.774  -1.269  -0.487  1.00  0.00           H  
HETATM   19  H7  UNL     1       4.754   1.154   0.087  1.00  0.00           H  
HETATM   20  H8  UNL     1      -2.256   2.290  -0.987  1.00  0.00           H  
CONECT    1    2   13   14
CONECT    2    3   10   15
CONECT    3    4   16   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
Download

SMILES for HMDB0029402 (L-2-Amino-3-(oxalylamino)propanoic acid)

NC(CNC(=O)C(O)=O)C(O)=O
Download

INCHI for HMDB0029402 (L-2-Amino-3-(oxalylamino)propanoic acid)

InChI=1S/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
L-2-Amino-3-(oxalylamino)propanoateGenerator
(2-Amino-2-carboxymethyl)-L-oxamic acidMeSH
2-Oxalylamino-3-aminopropionic acidMeSH
3-Amino-N-(carboxycarbonyl)-DL-alanineMeSH
3-Amino-N-(carboxycarbonyl)alanineMeSH
3-Oxalylamino-2-aminopropionic acidMeSH
L-BOAAMeSH
ODAPMeSH
beta-N-Oxalylamino-L-alanineMeSH
beta-N-OxalylaminoalanineMeSH
beta-N-Oxalylaminoalanine, (L)-isomerMeSH
Carboxycarbonyl-aminoalanineMeSH
DencichinMeSH
DencichineMeSH
Lathyrus neurotoxinMeSH
OxalylaminoalanineMeSH
Oxalyldiaminopropionic acidMeSH
Oxalyldiaminopropionic acid, (L-ala)-isomerMeSH
L-alpha-amino-beta-Oxalylaminopropionic acidHMDB
L-alpha-amino-gamma-Oxalylaminopropionic acidHMDB
N3-Oxalyl-L-2,3-diaminopropanoateHMDB
2-Amino-3-(carboxyformamido)propanoateGenerator
Chemical FormulaC5H8N2O5
Average Molecular Weight176.1274
Monoisotopic Molecular Weight176.043321376
IUPAC Name2-amino-3-(carboxyformamido)propanoic acid
Traditional Name2-amino-3-(carboxyformamido)propanoic acid
CAS Registry Number5302-45-4
SMILES
NC(CNC(=O)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)
InChI KeyNEEQFPMRODQIKX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Dicarboxylic acid or derivatives
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Amino acid
  • Carboxylic acid
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Organic oxide
  • Organopnictogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point206 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility14.3 g/LALOGPS
logP-3.4ALOGPS
logP-4.4ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)1.54ChemAxon
pKa (Strongest Basic)8.5ChemAxon
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]+139.25231661259
DarkChem[M-H]-133.09731661259
DeepCCS[M+H]+132.46530932474
DeepCCS[M-H]-128.63530932474
DeepCCS[M-2H]-165.99130932474
DeepCCS[M+Na]+141.41730932474
AllCCS[M+H]+138.032859911
AllCCS[M+H-H2O]+134.232859911
AllCCS[M+NH4]+141.532859911
AllCCS[M+Na]+142.532859911
AllCCS[M-H]-131.332859911
AllCCS[M+Na-2H]-132.732859911
AllCCS[M+HCOO]-134.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
L-2-Amino-3-(oxalylamino)propanoic acidNC(CNC(=O)C(O)=O)C(O)=O2326.9Standard polar33892256
L-2-Amino-3-(oxalylamino)propanoic acidNC(CNC(=O)C(O)=O)C(O)=O1651.7Standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acidNC(CNC(=O)C(O)=O)C(O)=O2044.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
L-2-Amino-3-(oxalylamino)propanoic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)C(=O)NCC(N)C(=O)O1747.6Semi standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,1TMS,isomer #2C[Si](C)(C)OC(=O)C(N)CNC(=O)C(=O)O1804.1Semi standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,1TMS,isomer #3C[Si](C)(C)NC(CNC(=O)C(=O)O)C(=O)O1851.9Semi standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,1TMS,isomer #4C[Si](C)(C)N(CC(N)C(=O)O)C(=O)C(=O)O1818.8Semi standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C(=O)NCC(N)C(=O)O[Si](C)(C)C1802.7Semi standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,2TMS,isomer #2C[Si](C)(C)NC(CNC(=O)C(=O)O[Si](C)(C)C)C(=O)O1871.6Semi standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,2TMS,isomer #3C[Si](C)(C)OC(=O)C(=O)N(CC(N)C(=O)O)[Si](C)(C)C1831.2Semi standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,2TMS,isomer #4C[Si](C)(C)NC(CNC(=O)C(=O)O)C(=O)O[Si](C)(C)C1897.9Semi standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,2TMS,isomer #5C[Si](C)(C)OC(=O)C(N)CN(C(=O)C(=O)O)[Si](C)(C)C1818.4Semi standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,2TMS,isomer #6C[Si](C)(C)N(C(CNC(=O)C(=O)O)C(=O)O)[Si](C)(C)C2050.7Semi standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,2TMS,isomer #7C[Si](C)(C)NC(CN(C(=O)C(=O)O)[Si](C)(C)C)C(=O)O1913.1Semi standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,3TMS,isomer #1C[Si](C)(C)NC(CNC(=O)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1901.7Semi standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,3TMS,isomer #1C[Si](C)(C)NC(CNC(=O)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1843.9Standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C(=O)N(CC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C1855.0Semi standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C(=O)N(CC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C1859.3Standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)C(=O)NCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2027.6Semi standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)C(=O)NCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1936.1Standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,3TMS,isomer #4C[Si](C)(C)NC(CN(C(=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O1943.3Semi standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,3TMS,isomer #4C[Si](C)(C)NC(CN(C(=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O1881.2Standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,3TMS,isomer #5C[Si](C)(C)OC(=O)C(CNC(=O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2049.3Semi standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,3TMS,isomer #5C[Si](C)(C)OC(=O)C(CNC(=O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1886.2Standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,3TMS,isomer #6C[Si](C)(C)NC(CN(C(=O)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C1926.8Semi standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,3TMS,isomer #6C[Si](C)(C)NC(CN(C(=O)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C1908.9Standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,3TMS,isomer #7C[Si](C)(C)N(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)C(=O)O2045.6Semi standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,3TMS,isomer #7C[Si](C)(C)N(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)C(=O)O1992.4Standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C(=O)NCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2039.4Semi standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C(=O)NCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1961.0Standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,4TMS,isomer #2C[Si](C)(C)NC(CN(C(=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C1946.6Semi standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,4TMS,isomer #2C[Si](C)(C)NC(CN(C(=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C1923.6Standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,4TMS,isomer #3C[Si](C)(C)OC(=O)C(=O)N(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2048.1Semi standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,4TMS,isomer #3C[Si](C)(C)OC(=O)C(=O)N(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2025.9Standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,4TMS,isomer #4C[Si](C)(C)OC(=O)C(CN(C(=O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2034.8Semi standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,4TMS,isomer #4C[Si](C)(C)OC(=O)C(CN(C(=O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2006.0Standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)C(=O)N(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2075.9Semi standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)C(=O)N(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2033.3Standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=O)NCC(N)C(=O)O2010.9Semi standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(N)CNC(=O)C(=O)O2084.3Semi standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CNC(=O)C(=O)O)C(=O)O2116.4Semi standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(CC(N)C(=O)O)C(=O)C(=O)O2057.3Semi standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=O)NCC(N)C(=O)O[Si](C)(C)C(C)(C)C2300.2Semi standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CNC(=O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2339.1Semi standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(=O)N(CC(N)C(=O)O)[Si](C)(C)C(C)(C)C2300.5Semi standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CNC(=O)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2408.3Semi standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(N)CN(C(=O)C(=O)O)[Si](C)(C)C(C)(C)C2317.1Semi standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N(C(CNC(=O)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C2493.7Semi standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(CN(C(=O)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O2393.2Semi standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CNC(=O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2568.3Semi standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CNC(=O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2434.3Standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(=O)N(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2479.5Semi standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(=O)N(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2479.2Standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(=O)NCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2680.2Semi standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(=O)NCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2507.2Standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CN(C(=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2590.7Semi standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CN(C(=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2478.1Standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(CNC(=O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2744.6Semi standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(CNC(=O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2494.8Standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(CN(C(=O)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2606.5Semi standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(CN(C(=O)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2487.4Standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)C(=O)O2681.1Semi standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)C(=O)O2532.8Standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=O)NCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2898.0Semi standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=O)NCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2707.0Standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CN(C(=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2753.7Semi standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CN(C(=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2688.0Standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(=O)N(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2881.0Semi standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(=O)N(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2741.2Standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(CN(C(=O)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2912.0Semi standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(CN(C(=O)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2757.7Standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=O)N(CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3084.3Semi standard non polar33892256
L-2-Amino-3-(oxalylamino)propanoic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=O)N(CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2946.9Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - L-2-Amino-3-(oxalylamino)propanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-5ee6b69b3de96fb05c992017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-2-Amino-3-(oxalylamino)propanoic acid GC-MS (2 TMS) - 70eV, Positivesplash10-00dl-9330000000-7634a3adc0036bdf3fa92017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-2-Amino-3-(oxalylamino)propanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-2-Amino-3-(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-2-Amino-3-(oxalylamino)propanoic acid 10V, Positive-QTOFsplash10-0fc0-2900000000-f7312eb1b6da1942e5962016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-2-Amino-3-(oxalylamino)propanoic acid 20V, Positive-QTOFsplash10-0ue9-5900000000-b29c89e62e0afd8cdf252016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-2-Amino-3-(oxalylamino)propanoic acid 40V, Positive-QTOFsplash10-0006-9100000000-30d775f27a29d1990e032016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-2-Amino-3-(oxalylamino)propanoic acid 10V, Negative-QTOFsplash10-004i-1900000000-f03a85af04444688d93d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-2-Amino-3-(oxalylamino)propanoic acid 20V, Negative-QTOFsplash10-004r-5900000000-cae383072bc911f98d9a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-2-Amino-3-(oxalylamino)propanoic acid 40V, Negative-QTOFsplash10-000f-9100000000-4c2e7f165c5a7a6082f92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-2-Amino-3-(oxalylamino)propanoic acid 10V, Positive-QTOFsplash10-0a6r-2900000000-4224e0bf85006a8580b42021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-2-Amino-3-(oxalylamino)propanoic acid 20V, Positive-QTOFsplash10-0a4r-9400000000-d43a128b9e20256200bd2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-2-Amino-3-(oxalylamino)propanoic acid 40V, Positive-QTOFsplash10-0a4i-9000000000-a0d69d2ff82404533ec22021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-2-Amino-3-(oxalylamino)propanoic acid 10V, Negative-QTOFsplash10-003u-2900000000-df5ff0077044ab35a1f62021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-2-Amino-3-(oxalylamino)propanoic acid 20V, Negative-QTOFsplash10-00dl-9200000000-b17fa337f863f5348df82021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-2-Amino-3-(oxalylamino)propanoic acid 40V, Negative-QTOFsplash10-0006-9000000000-cdceafc53ae08094c8be2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart 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
  • 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 IDFDB000491
KNApSAcK IDC00001339
Chemspider ID2270
KEGG Compound IDC04209
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound2360
PDB IDNot Available
ChEBI IDNot Available
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.. .