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Showing metabocard for Betalamic acid (HMDB0029842)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:32:59 UTC
Update Date2022-09-22 18:35:09 UTC
HMDB IDHMDB0029842
Secondary Accession Numbers
  • HMDB29842
Metabolite Identification
Common NameBetalamic acid
DescriptionBetalamic acid, also known as betalamate, 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). Betalamic acid has been detected, but not quantified in, a few different foods, such as common beets (Beta vulgaris), red beetroots (Beta vulgaris var. rubra), and root vegetables. This could make betalamic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Betalamic acid.
Structure
Data?1582753473
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029842 (Betalamic acid)


  Mrv0541 02241220052D          

 15 15  0  0  0  0            999 V2000
    2.1248    0.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228   -1.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -1.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615    0.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615    1.8040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4030   -1.8040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4030   -1.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248   -0.6011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813    0.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813    1.8040    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0029842 (Betalamic acid)

HMDB0029842
     RDKit          3D
Betalamic acid
 24 24  0  0  0  0  0  0  0  0999 V2000
    3.3806   -2.5624    1.8996 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712   -1.5507    1.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5991   -1.8638    0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188   -0.9091    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885    0.4821    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3773    1.4591   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7381    2.8610    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9424    3.1348    0.3898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1924    3.8568   -0.1313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9271    1.0326   -0.4005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3754   -0.3262   -0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6605   -0.5469   -0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2466    0.3696   -1.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2682   -1.7982   -0.8530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861   -1.2585   -0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1511   -0.5643    1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2962   -2.9285    0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950    0.7389    0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1373    4.6734    0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659    1.7893   -0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4837   -0.6128    0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8849   -2.0817   -0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1276   -1.0940   -1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6023   -2.3007   -0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  1  0
 15  4  1  0
  2 16  1  0
  3 17  1  0
  5 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 14 22  1  0
 15 23  1  0
 15 24  1  0
M  END
Download

3D SDF for HMDB0029842 (Betalamic acid)


  Mrv0541 02241220052D          

 15 15  0  0  0  0            999 V2000
    2.1248    0.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228   -1.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -1.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615    0.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615    1.8040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4030   -1.8040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4030   -1.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248   -0.6011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813    0.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813    1.8040    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029842

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1C\C(=C\C=O)C=C(N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO5/c11-2-1-5-3-6(8(12)13)10-7(4-5)9(14)15/h1-3,7,10H,4H2,(H,12,13)(H,14,15)/b5-1+

> <INCHI_KEY>
YQDKULBMDMPFLH-ORCRQEGFSA-N

> <FORMULA>
C9H9NO5

> <MOLECULAR_WEIGHT>
211.1715

> <EXACT_MASS>
211.048072403

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
19.03711146530265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4Z)-4-(2-oxoethylidene)-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
-0.9358051243333332

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.155163588475271

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4254683422539434

> <JCHEM_PKA_STRONGEST_BASIC>
-0.013612267174621828

> <JCHEM_POLAR_SURFACE_AREA>
103.70000000000002

> <JCHEM_REFRACTIVITY>
50.78000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z)-4-(2-oxoethylidene)-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0029842 (Betalamic acid)

HMDB0029842
     RDKit          3D
Betalamic acid
 24 24  0  0  0  0  0  0  0  0999 V2000
    3.3806   -2.5624    1.8996 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712   -1.5507    1.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5991   -1.8638    0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188   -0.9091    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885    0.4821    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3773    1.4591   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7381    2.8610    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9424    3.1348    0.3898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1924    3.8568   -0.1313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9271    1.0326   -0.4005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3754   -0.3262   -0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6605   -0.5469   -0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2466    0.3696   -1.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2682   -1.7982   -0.8530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861   -1.2585   -0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1511   -0.5643    1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2962   -2.9285    0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950    0.7389    0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1373    4.6734    0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659    1.7893   -0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4837   -0.6128    0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8849   -2.0817   -0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1276   -1.0940   -1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6023   -2.3007   -0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  1  0
 15  4  1  0
  2 16  1  0
  3 17  1  0
  5 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 14 22  1  0
 15 23  1  0
 15 24  1  0
M  END
Download

PDB for HMDB0029842 (Betalamic 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       3.966   0.374   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.817  -1.122   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.469  -1.870   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.272  -1.122   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.074  -1.870   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.421  -1.122   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -1.421   0.374   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -0.074   1.122   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.074   2.619   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.421   3.367   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.619  -3.367   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.619  -1.870   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.966  -1.122   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.272   0.374   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.272   3.367   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   14                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9                                                            
CONECT   11   12                                                            
CONECT   12    6   11   13                                                  
CONECT   13   12                                                            
CONECT   14    4    8                                                       
CONECT   15    9                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END
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3D PDB for HMDB0029842 (Betalamic acid)

COMPND    HMDB0029842
HETATM    1  O1  UNL     1       3.381  -2.562   1.900  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.771  -1.551   1.382  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.599  -1.864   0.588  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.919  -0.909   0.022  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.288   0.482   0.153  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.377   1.459  -0.052  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.738   2.861   0.077  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.942   3.135   0.390  1.00  0.00           O  
HETATM    9  O3  UNL     1      -0.192   3.857  -0.131  1.00  0.00           O  
HETATM   10  N1  UNL     1      -0.927   1.033  -0.400  1.00  0.00           N  
HETATM   11  C7  UNL     1      -1.375  -0.326  -0.238  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.661  -0.547  -0.893  1.00  0.00           C  
HETATM   13  O4  UNL     1      -3.247   0.370  -1.503  1.00  0.00           O  
HETATM   14  O5  UNL     1      -3.268  -1.798  -0.853  1.00  0.00           O  
HETATM   15  C9  UNL     1      -0.286  -1.259  -0.778  1.00  0.00           C  
HETATM   16  H1  UNL     1       3.151  -0.564   1.562  1.00  0.00           H  
HETATM   17  H2  UNL     1       1.296  -2.929   0.473  1.00  0.00           H  
HETATM   18  H3  UNL     1       2.295   0.739   0.406  1.00  0.00           H  
HETATM   19  H4  UNL     1      -0.137   4.673   0.459  1.00  0.00           H  
HETATM   20  H5  UNL     1      -1.566   1.789  -0.796  1.00  0.00           H  
HETATM   21  H6  UNL     1      -1.484  -0.613   0.848  1.00  0.00           H  
HETATM   22  H7  UNL     1      -3.885  -2.082  -0.088  1.00  0.00           H  
HETATM   23  H8  UNL     1      -0.128  -1.094  -1.870  1.00  0.00           H  
HETATM   24  H9  UNL     1      -0.602  -2.301  -0.658  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   16
CONECT    3    4    4   17
CONECT    4    5   15
CONECT    5    6    6   18
CONECT    6    7   10
CONECT    7    8    8    9
CONECT    9   19
CONECT   10   11   20
CONECT   11   12   15   21
CONECT   12   13   13   14
CONECT   14   22
CONECT   15   23   24
END
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SMILES for HMDB0029842 (Betalamic acid)

OC(=O)C1C\C(=C\C=O)C=C(N1)C(O)=O
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INCHI for HMDB0029842 (Betalamic acid)

InChI=1S/C9H9NO5/c11-2-1-5-3-6(8(12)13)10-7(4-5)9(14)15/h1-3,7,10H,4H2,(H,12,13)(H,14,15)/b5-1+
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
BetalamateGenerator
1,2,3,4-tetrahydro-4-(Oxoethylidene)-2,6-pyridinedicarboxylic acidHMDB
Betalanic acidHMDB
(4Z)-4-(2-Oxoethylidene)-1,2,3,4-tetrahydropyridine-2,6-dicarboxylateGenerator
Chemical FormulaC9H9NO5
Average Molecular Weight211.1715
Monoisotopic Molecular Weight211.048072403
IUPAC Name(4Z)-4-(2-oxoethylidene)-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid
Traditional Name(4Z)-4-(2-oxoethylidene)-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
CAS Registry Number18766-66-0
SMILES
OC(=O)C1C\C(=C\C=O)C=C(N1)C(O)=O
InChI Identifier
InChI=1S/C9H9NO5/c11-2-1-5-3-6(8(12)13)10-7(4-5)9(14)15/h1-3,7,10H,4H2,(H,12,13)(H,14,15)/b5-1+
InChI KeyYQDKULBMDMPFLH-ORCRQEGFSA-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
  • Tetrahydropyridine
  • Dicarboxylic acid or derivatives
  • Hydropyridine
  • Alpha,beta-unsaturated aldehyde
  • Enal
  • Amino acid
  • Carboxylic acid
  • Secondary aliphatic amine
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Enamine
  • Aldehyde
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility82140 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility4.72 g/LALOGPS
logP0.53ALOGPS
logP-0.94ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)3.43ChemAxon
pKa (Strongest Basic)-0.014ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area103.7 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity50.78 m³·mol⁻¹ChemAxon
Polarizability19.04 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+143.00930932474
DeepCCS[M-H]-140.61330932474
DeepCCS[M-2H]-174.7530932474
DeepCCS[M+Na]+149.45530932474
AllCCS[M+H]+145.932859911
AllCCS[M+H-H2O]+141.932859911
AllCCS[M+NH4]+149.632859911
AllCCS[M+Na]+150.732859911
AllCCS[M-H]-141.532859911
AllCCS[M+Na-2H]-141.832859911
AllCCS[M+HCOO]-142.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Betalamic acidOC(=O)C1C\C(=C\C=O)C=C(N1)C(O)=O3578.0Standard polar33892256
Betalamic acidOC(=O)C1C\C(=C\C=O)C=C(N1)C(O)=O1573.3Standard non polar33892256
Betalamic acidOC(=O)C1C\C(=C\C=O)C=C(N1)C(O)=O2277.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Betalamic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)C1C/C(=C/C=O)C=C(C(=O)O)N12156.5Semi standard non polar33892256
Betalamic acid,1TMS,isomer #2C[Si](C)(C)OC(=O)C1=C/C(=C\C=O)CC(C(=O)O)N12145.4Semi standard non polar33892256
Betalamic acid,1TMS,isomer #3C[Si](C)(C)N1C(C(=O)O)=C/C(=C\C=O)CC1C(=O)O2195.1Semi standard non polar33892256
Betalamic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=C/C(=C\C=O)CC(C(=O)O[Si](C)(C)C)N12182.6Semi standard non polar33892256
Betalamic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)C1C/C(=C/C=O)C=C(C(=O)O)N1[Si](C)(C)C2191.0Semi standard non polar33892256
Betalamic acid,2TMS,isomer #3C[Si](C)(C)OC(=O)C1=C/C(=C\C=O)CC(C(=O)O)N1[Si](C)(C)C2190.7Semi standard non polar33892256
Betalamic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1=C/C(=C\C=O)CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C2205.4Semi standard non polar33892256
Betalamic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1=C/C(=C\C=O)CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C2021.5Standard non polar33892256
Betalamic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C/C=O)C=C(C(=O)O)N12418.8Semi standard non polar33892256
Betalamic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C\C=O)CC(C(=O)O)N12411.1Semi standard non polar33892256
Betalamic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C(C(=O)O)=C/C(=C\C=O)CC1C(=O)O2469.3Semi standard non polar33892256
Betalamic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C\C=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N12653.0Semi standard non polar33892256
Betalamic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C/C=O)C=C(C(=O)O)N1[Si](C)(C)C(C)(C)C2692.6Semi standard non polar33892256
Betalamic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C\C=O)CC(C(=O)O)N1[Si](C)(C)C(C)(C)C2682.8Semi standard non polar33892256
Betalamic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C\C=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2903.2Semi standard non polar33892256
Betalamic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C\C=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2516.1Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Betalamic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-014l-3900000000-15565c7c4349549b2f452017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Betalamic acid GC-MS (2 TMS) - 70eV, Positivesplash10-000i-4091000000-f013c689955d438921172017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Betalamic 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 - Betalamic acid 10V, Positive-QTOFsplash10-03xr-0950000000-e1a4dbdff6b1f57cc0092016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betalamic acid 20V, Positive-QTOFsplash10-014l-1910000000-d0ecd514b69469ade1012016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betalamic acid 40V, Positive-QTOFsplash10-00di-4900000000-795c002e07de87bd3b6a2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betalamic acid 10V, Negative-QTOFsplash10-03di-0490000000-8fe246e0710b0baa02b82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betalamic acid 20V, Negative-QTOFsplash10-03xr-0950000000-5f8e491aac80693d16822016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betalamic acid 40V, Negative-QTOFsplash10-006x-9700000000-2924ccedf020b78a2f8f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betalamic acid 10V, Negative-QTOFsplash10-03di-0590000000-4334b1c4a1defc2e08e92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betalamic acid 20V, Negative-QTOFsplash10-022i-0920000000-12f23d5d11866a057e192021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betalamic acid 40V, Negative-QTOFsplash10-00y0-7900000000-d5ee75b2ceb0adb099d62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betalamic acid 10V, Positive-QTOFsplash10-03xr-0960000000-3bee4e4b7fc0ceb59f362021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betalamic acid 20V, Positive-QTOFsplash10-01bi-0900000000-933e008759b99838b1752021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betalamic acid 40V, Positive-QTOFsplash10-00dl-9700000000-3e6095721f6b791ca37a2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB001057
KNApSAcK IDC00001582
Chemspider ID35013090
KEGG Compound IDC08538
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6123097
PDB IDNot Available
ChEBI ID27483
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1811711
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.. .