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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-12 00:05:34 UTC

Update Date

2022-09-22 18:35:11 UTC

HMDB ID

HMDB0038751

Secondary Accession Numbers

HMDB38751

Metabolite Identification

Common Name

Avenic acid B

Description

Avenic acid B, also known as avenate b, belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom. Avenic acid B has been detected, but not quantified in, a few different foods, such as breakfast cereal, cereals and cereal products, and oats (Avena sativa). This could make avenic acid b a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Avenic acid B.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0038751
     RDKit          3D
Avenic acid B
 30 29  0  0  0  0  0  0  0  0999 V2000
    2.6796    1.7165    0.9569 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8666    1.0824   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7959    1.7152   -1.3380 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735   -0.3838   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2826   -0.9052   -1.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024   -1.1468    0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8386   -1.1307    0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2106    0.1466    0.6129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2645    0.0804    0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902   -0.5773   -0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2602   -0.7138   -0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9938    0.4336   -0.7557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7502    1.4488    0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8868    2.3817    0.9086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0337    1.8395    1.1202 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516    2.0781   -1.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2277   -0.4176    0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0702   -0.2341   -2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778   -2.2170    0.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010   -0.7239    1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3390   -1.7252    1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6122   -1.7543   -0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052    0.6196   -0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4907   -0.5165    1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054   -1.5681   -0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4380    0.0279   -1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4433   -1.2365   -1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7153   -1.3810    0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9074    0.3573   -1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4550    2.7040    0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  2  0
 13 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 15 30  1  0
M  END


  Mrv0541 05061310372D          

 15 14  0  0  0  0            999 V2000
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  4  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038751

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCC(NCCC(O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO6/c10-4-2-5(7(12)13)9-3-1-6(11)8(14)15/h5-6,9-11H,1-4H2,(H,12,13)(H,14,15)

> <INCHI_KEY>
YVTYLIZWVFUUMH-UHFFFAOYSA-N

> <FORMULA>
C8H15NO6

> <MOLECULAR_WEIGHT>
221.2078

> <EXACT_MASS>
221.089937217

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
21.35193768351819

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1-carboxy-3-hydroxypropyl)amino]-2-hydroxybutanoic acid

> <ALOGPS_LOGP>
-2.08

> <JCHEM_LOGP>
-4.62272206478207

> <ALOGPS_LOGS>
-0.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.7626627034265594

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4839749011094838

> <JCHEM_PKA_STRONGEST_BASIC>
9.90756561565742

> <JCHEM_POLAR_SURFACE_AREA>
127.09000000000002

> <JCHEM_REFRACTIVITY>
48.6686

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.86e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1-carboxy-3-hydroxypropyl)amino]-2-hydroxybutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038751
     RDKit          3D
Avenic acid B
 30 29  0  0  0  0  0  0  0  0999 V2000
    2.6796    1.7165    0.9569 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8666    1.0824   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7959    1.7152   -1.3380 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735   -0.3838   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2826   -0.9052   -1.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024   -1.1468    0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8386   -1.1307    0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2106    0.1466    0.6129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2645    0.0804    0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902   -0.5773   -0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2602   -0.7138   -0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9938    0.4336   -0.7557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7502    1.4488    0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8868    2.3817    0.9086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0337    1.8395    1.1202 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516    2.0781   -1.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2277   -0.4176    0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0702   -0.2341   -2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778   -2.2170    0.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010   -0.7239    1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3390   -1.7252    1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6122   -1.7543   -0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052    0.6196   -0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4907   -0.5165    1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054   -1.5681   -0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4380    0.0279   -1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4433   -1.2365   -1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7153   -1.3810    0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9074    0.3573   -1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4550    2.7040    0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  2  0
 13 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 15 30  1  0
M  END

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       7.645   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.978   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.644   3.644   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.312   1.334   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.977   1.334   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      -0.357   1.334   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       8.978   3.644   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.977   4.414   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.310   4.414   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      11.646   2.104   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      10.312  -0.206   0.000  0.00  0.00           O+0
CONECT    1    3    6                                                       
CONECT    2    4    5                                                       
CONECT    3    1    9                                                       
CONECT    4    2   10                                                       
CONECT    5    2    7    9                                                  
CONECT    6    1    8   11                                                  
CONECT    7    5   12   13                                                  
CONECT    8    6   14   15                                                  
CONECT    9    3    5                                                       
CONECT   10    4                                                            
CONECT   11    6                                                            
CONECT   12    7                                                            
CONECT   13    7                                                            
CONECT   14    8                                                            
CONECT   15    8                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0038751
HETATM    1  O1  UNL     1       2.680   1.717   0.957  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.867   1.082  -0.109  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.796   1.715  -1.338  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.173  -0.384  -0.062  1.00  0.00           C  
HETATM    5  O3  UNL     1       3.283  -0.905  -1.330  1.00  0.00           O  
HETATM    6  C3  UNL     1       2.302  -1.147   0.874  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.839  -1.131   0.617  1.00  0.00           C  
HETATM    8  N1  UNL     1       0.211   0.147   0.613  1.00  0.00           N  
HETATM    9  C5  UNL     1      -1.265   0.080   0.625  1.00  0.00           C  
HETATM   10  C6  UNL     1      -1.790  -0.577  -0.593  1.00  0.00           C  
HETATM   11  C7  UNL     1      -3.260  -0.714  -0.725  1.00  0.00           C  
HETATM   12  O4  UNL     1      -3.994   0.434  -0.756  1.00  0.00           O  
HETATM   13  C8  UNL     1      -1.750   1.449   0.888  1.00  0.00           C  
HETATM   14  O5  UNL     1      -0.887   2.382   0.909  1.00  0.00           O  
HETATM   15  O6  UNL     1      -3.034   1.840   1.120  1.00  0.00           O  
HETATM   16  H1  UNL     1       3.652   2.078  -1.774  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.228  -0.418   0.376  1.00  0.00           H  
HETATM   18  H3  UNL     1       3.070  -0.234  -2.029  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.678  -2.217   0.838  1.00  0.00           H  
HETATM   20  H5  UNL     1       2.501  -0.724   1.899  1.00  0.00           H  
HETATM   21  H6  UNL     1       0.339  -1.725   1.432  1.00  0.00           H  
HETATM   22  H7  UNL     1       0.612  -1.754  -0.302  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.505   0.620  -0.294  1.00  0.00           H  
HETATM   24  H9  UNL     1      -1.491  -0.517   1.546  1.00  0.00           H  
HETATM   25  H10 UNL     1      -1.305  -1.568  -0.722  1.00  0.00           H  
HETATM   26  H11 UNL     1      -1.438   0.028  -1.475  1.00  0.00           H  
HETATM   27  H12 UNL     1      -3.443  -1.236  -1.712  1.00  0.00           H  
HETATM   28  H13 UNL     1      -3.715  -1.381   0.045  1.00  0.00           H  
HETATM   29  H14 UNL     1      -4.907   0.357  -1.076  1.00  0.00           H  
HETATM   30  H15 UNL     1      -3.455   2.704   0.884  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   16
CONECT    4    5    6   17
CONECT    5   18
CONECT    6    7   19   20
CONECT    7    8   21   22
CONECT    8    9   23
CONECT    9   10   13   24
CONECT   10   11   25   26
CONECT   11   12   27   28
CONECT   12   29
CONECT   13   14   14   15
CONECT   15   30
END

HMDB0038751
     RDKit          3D
Avenic acid B
 30 29  0  0  0  0  0  0  0  0999 V2000
    2.6796    1.7165    0.9569 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8666    1.0824   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7959    1.7152   -1.3380 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735   -0.3838   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2826   -0.9052   -1.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024   -1.1468    0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8386   -1.1307    0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2106    0.1466    0.6129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2645    0.0804    0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902   -0.5773   -0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2602   -0.7138   -0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9938    0.4336   -0.7557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7502    1.4488    0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8868    2.3817    0.9086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0337    1.8395    1.1202 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516    2.0781   -1.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2277   -0.4176    0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0702   -0.2341   -2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778   -2.2170    0.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010   -0.7239    1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3390   -1.7252    1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6122   -1.7543   -0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052    0.6196   -0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4907   -0.5165    1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054   -1.5681   -0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4380    0.0279   -1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4433   -1.2365   -1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7153   -1.3810    0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9074    0.3573   -1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4550    2.7040    0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  2  0
 13 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 15 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Avenate b	Generator
N-(3-Carboxy-3-hydroxypropyl)-L-homoserine, 9ci	HMDB
N-[(3S)-3-Carboxy-3-hydroxypropyl]-L-homoserine	HMDB
4-[(1-Carboxy-3-hydroxypropyl)amino]-2-hydroxybutanoate	Generator

Chemical Formula

C₈H₁₅NO₆

Average Molecular Weight

221.2078

Monoisotopic Molecular Weight

221.089937217

IUPAC Name

4-[(1-carboxy-3-hydroxypropyl)amino]-2-hydroxybutanoic acid

Traditional Name

4-[(1-carboxy-3-hydroxypropyl)amino]-2-hydroxybutanoic acid

CAS Registry Number

76224-58-3

SMILES

OCCC(NCCC(O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C8H15NO6/c10-4-2-5(7(12)13)9-3-1-6(11)8(14)15/h5-6,9-11H,1-4H2,(H,12,13)(H,14,15)

InChI Key

YVTYLIZWVFUUMH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Gamma amino acids and derivatives

Alternative Parents

Substituents

Gamma amino acid or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
Amino fatty acid
Hydroxy fatty acid
Short-chain hydroxy acid
Alpha-hydroxy acid
Dicarboxylic acid or derivatives
Hydroxy acid
Monosaccharide
Fatty acid
Fatty acyl
1,3-aminoalcohol
Secondary alcohol
Amino acid
Secondary amine
Carboxylic acid
Secondary aliphatic amine
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organopnictogen compound
Amine
Primary alcohol
Organonitrogen compound
Organooxygen compound
Organic oxide
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038751)
Cytoplasm (HMDB: HMDB0038751)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038751)

Source

Exogenous

Exogenous (HMDB: HMDB0038751)

Food

Food (HMDB: HMDB0038751)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereal

Oat (FooDB: FOOD00022)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Poaceae (HMDB: HMDB0038751)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038751)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	38.6 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-4.6	ChemAxon
logS	-0.76	ALOGPS
pKa (Strongest Acidic)	1.48	ChemAxon
pKa (Strongest Basic)	9.91	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	127.09 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	48.67 m³·mol⁻¹	ChemAxon
Polarizability	21.35 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	151.111	31661259
DarkChem	[M-H]-	145.543	31661259
DeepCCS	[M+H]+	145.359	30932474
DeepCCS	[M-H]-	141.466	30932474
DeepCCS	[M-2H]-	178.909	30932474
DeepCCS	[M+Na]+	154.574	30932474
AllCCS	[M+H]+	147.9	32859911
AllCCS	[M+H-H2O]+	144.5	32859911
AllCCS	[M+NH4]+	151.0	32859911
AllCCS	[M+Na]+	151.9	32859911
AllCCS	[M-H]-	146.0	32859911
AllCCS	[M+Na-2H]-	146.8	32859911
AllCCS	[M+HCOO]-	147.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.11 minutes	32390414
Predicted by Siyang on May 30, 2022	9.9495 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.84 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	451.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	407.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	282.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	34.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	166.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	67.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	309.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	231.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	936.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	572.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	47.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	720.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	193.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	294.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	813.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	522.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	467.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Avenic acid B	OCCC(NCCC(O)C(O)=O)C(O)=O	3256.7	Standard polar	33892256
Avenic acid B	OCCC(NCCC(O)C(O)=O)C(O)=O	1729.9	Standard non polar	33892256
Avenic acid B	OCCC(NCCC(O)C(O)=O)C(O)=O	2012.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Avenic acid B,1TMS,isomer #1	C[Si](C)(C)OCCC(NCCC(O)C(=O)O)C(=O)O	2075.6	Semi standard non polar	33892256
Avenic acid B,1TMS,isomer #2	C[Si](C)(C)OC(CCNC(CCO)C(=O)O)C(=O)O	2046.7	Semi standard non polar	33892256
Avenic acid B,1TMS,isomer #3	C[Si](C)(C)OC(=O)C(O)CCNC(CCO)C(=O)O	2038.2	Semi standard non polar	33892256
Avenic acid B,1TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCO)NCCC(O)C(=O)O	2055.6	Semi standard non polar	33892256
Avenic acid B,1TMS,isomer #5	C[Si](C)(C)N(CCC(O)C(=O)O)C(CCO)C(=O)O	2093.4	Semi standard non polar	33892256
Avenic acid B,2TMS,isomer #1	C[Si](C)(C)OCCC(NCCC(O[Si](C)(C)C)C(=O)O)C(=O)O	2064.7	Semi standard non polar	33892256
Avenic acid B,2TMS,isomer #10	C[Si](C)(C)OC(=O)C(CCO)N(CCC(O)C(=O)O)[Si](C)(C)C	2113.4	Semi standard non polar	33892256
Avenic acid B,2TMS,isomer #2	C[Si](C)(C)OCCC(NCCC(O)C(=O)O[Si](C)(C)C)C(=O)O	2060.0	Semi standard non polar	33892256
Avenic acid B,2TMS,isomer #3	C[Si](C)(C)OCCC(NCCC(O)C(=O)O)C(=O)O[Si](C)(C)C	2052.0	Semi standard non polar	33892256
Avenic acid B,2TMS,isomer #4	C[Si](C)(C)OCCC(C(=O)O)N(CCC(O)C(=O)O)[Si](C)(C)C	2139.1	Semi standard non polar	33892256
Avenic acid B,2TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCO)NCCC(O[Si](C)(C)C)C(=O)O	2029.5	Semi standard non polar	33892256
Avenic acid B,2TMS,isomer #6	C[Si](C)(C)OC(=O)C(CCNC(CCO)C(=O)O)O[Si](C)(C)C	2045.5	Semi standard non polar	33892256
Avenic acid B,2TMS,isomer #7	C[Si](C)(C)OC(CCN(C(CCO)C(=O)O)[Si](C)(C)C)C(=O)O	2108.4	Semi standard non polar	33892256
Avenic acid B,2TMS,isomer #8	C[Si](C)(C)OC(=O)C(O)CCNC(CCO)C(=O)O[Si](C)(C)C	1996.4	Semi standard non polar	33892256
Avenic acid B,2TMS,isomer #9	C[Si](C)(C)OC(=O)C(O)CCN(C(CCO)C(=O)O)[Si](C)(C)C	2092.7	Semi standard non polar	33892256
Avenic acid B,3TMS,isomer #1	C[Si](C)(C)OCCC(NCCC(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2035.0	Semi standard non polar	33892256
Avenic acid B,3TMS,isomer #10	C[Si](C)(C)OC(=O)C(O)CCN(C(CCO)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2100.3	Semi standard non polar	33892256
Avenic acid B,3TMS,isomer #2	C[Si](C)(C)OCCC(NCCC(O[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	2041.9	Semi standard non polar	33892256
Avenic acid B,3TMS,isomer #3	C[Si](C)(C)OCCC(C(=O)O)N(CCC(O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2158.1	Semi standard non polar	33892256
Avenic acid B,3TMS,isomer #4	C[Si](C)(C)OCCC(NCCC(O)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2031.0	Semi standard non polar	33892256
Avenic acid B,3TMS,isomer #5	C[Si](C)(C)OCCC(C(=O)O)N(CCC(O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2140.1	Semi standard non polar	33892256
Avenic acid B,3TMS,isomer #6	C[Si](C)(C)OCCC(C(=O)O[Si](C)(C)C)N(CCC(O)C(=O)O)[Si](C)(C)C	2152.3	Semi standard non polar	33892256
Avenic acid B,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(CCO)NCCC(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2005.8	Semi standard non polar	33892256
Avenic acid B,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(CCO)N(CCC(O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2120.6	Semi standard non polar	33892256
Avenic acid B,3TMS,isomer #9	C[Si](C)(C)OC(=O)C(CCN(C(CCO)C(=O)O)[Si](C)(C)C)O[Si](C)(C)C	2120.7	Semi standard non polar	33892256
Avenic acid B,4TMS,isomer #1	C[Si](C)(C)OCCC(NCCC(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2049.6	Semi standard non polar	33892256
Avenic acid B,4TMS,isomer #2	C[Si](C)(C)OCCC(C(=O)O)N(CCC(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2137.3	Semi standard non polar	33892256
Avenic acid B,4TMS,isomer #3	C[Si](C)(C)OCCC(C(=O)O[Si](C)(C)C)N(CCC(O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2155.5	Semi standard non polar	33892256
Avenic acid B,4TMS,isomer #4	C[Si](C)(C)OCCC(C(=O)O[Si](C)(C)C)N(CCC(O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2148.5	Semi standard non polar	33892256
Avenic acid B,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCN(C(CCO)C(=O)O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2128.4	Semi standard non polar	33892256
Avenic acid B,5TMS,isomer #1	C[Si](C)(C)OCCC(C(=O)O[Si](C)(C)C)N(CCC(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2127.3	Semi standard non polar	33892256
Avenic acid B,5TMS,isomer #1	C[Si](C)(C)OCCC(C(=O)O[Si](C)(C)C)N(CCC(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2191.3	Standard non polar	33892256
Avenic acid B,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCC(NCCC(O)C(=O)O)C(=O)O	2311.1	Semi standard non polar	33892256
Avenic acid B,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CCNC(CCO)C(=O)O)C(=O)O	2292.9	Semi standard non polar	33892256
Avenic acid B,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(O)CCNC(CCO)C(=O)O	2288.8	Semi standard non polar	33892256
Avenic acid B,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCO)NCCC(O)C(=O)O	2295.1	Semi standard non polar	33892256
Avenic acid B,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCC(O)C(=O)O)C(CCO)C(=O)O	2351.0	Semi standard non polar	33892256
Avenic acid B,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCC(NCCC(O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	2507.9	Semi standard non polar	33892256
Avenic acid B,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CCO)N(CCC(O)C(=O)O)[Si](C)(C)C(C)(C)C	2579.9	Semi standard non polar	33892256
Avenic acid B,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCC(NCCC(O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2540.8	Semi standard non polar	33892256
Avenic acid B,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCCC(NCCC(O)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2509.8	Semi standard non polar	33892256
Avenic acid B,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCCC(C(=O)O)N(CCC(O)C(=O)O)[Si](C)(C)C(C)(C)C	2596.1	Semi standard non polar	33892256
Avenic acid B,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCO)NCCC(O[Si](C)(C)C(C)(C)C)C(=O)O	2490.6	Semi standard non polar	33892256
Avenic acid B,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CCNC(CCO)C(=O)O)O[Si](C)(C)C(C)(C)C	2501.3	Semi standard non polar	33892256
Avenic acid B,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(CCN(C(CCO)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	2591.1	Semi standard non polar	33892256
Avenic acid B,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(O)CCNC(CCO)C(=O)O[Si](C)(C)C(C)(C)C	2484.5	Semi standard non polar	33892256
Avenic acid B,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(O)CCN(C(CCO)C(=O)O)[Si](C)(C)C(C)(C)C	2578.7	Semi standard non polar	33892256
Avenic acid B,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCC(NCCC(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2723.2	Semi standard non polar	33892256
Avenic acid B,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(O)CCN(C(CCO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2799.8	Semi standard non polar	33892256
Avenic acid B,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCC(NCCC(O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2723.8	Semi standard non polar	33892256
Avenic acid B,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCCC(C(=O)O)N(CCC(O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2830.5	Semi standard non polar	33892256
Avenic acid B,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCCC(NCCC(O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2712.5	Semi standard non polar	33892256
Avenic acid B,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCCC(C(=O)O)N(CCC(O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2840.9	Semi standard non polar	33892256
Avenic acid B,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCC(O)C(=O)O)[Si](C)(C)C(C)(C)C	2821.1	Semi standard non polar	33892256
Avenic acid B,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CCO)NCCC(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2687.9	Semi standard non polar	33892256
Avenic acid B,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CCO)N(CCC(O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2807.9	Semi standard non polar	33892256
Avenic acid B,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CCN(C(CCO)C(=O)O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2819.4	Semi standard non polar	33892256
Avenic acid B,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCC(NCCC(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2901.0	Semi standard non polar	33892256
Avenic acid B,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCC(C(=O)O)N(CCC(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3045.7	Semi standard non polar	33892256
Avenic acid B,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCC(O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3044.2	Semi standard non polar	33892256
Avenic acid B,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCC(O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3018.4	Semi standard non polar	33892256
Avenic acid B,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCN(C(CCO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2998.7	Semi standard non polar	33892256
Avenic acid B,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCC(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3228.6	Semi standard non polar	33892256
Avenic acid B,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCC(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3048.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Avenic acid B GC-MS (Non-derivatized) - 70eV, Positive	splash10-001u-7910000000-ba63c92d1460ecff7629	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avenic acid B GC-MS (4 TMS) - 70eV, Positive	splash10-00bc-6476900000-d6712da8429bebbce312	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avenic acid B GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenic acid B 10V, Positive-QTOF	splash10-0udi-0970000000-e879d6eb56b5da41f69e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenic acid B 20V, Positive-QTOF	splash10-0pe9-2910000000-f9317a8a46e071adaa97	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenic acid B 40V, Positive-QTOF	splash10-0pb9-5900000000-3a3d68ff1be5427191e0	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenic acid B 10V, Negative-QTOF	splash10-0fk9-1980000000-4feb17d72a5037449a90	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenic acid B 20V, Negative-QTOF	splash10-0kov-0910000000-b001e7433cfd0f92156f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenic acid B 40V, Negative-QTOF	splash10-0aw9-4900000000-a375f1cad9e94e27fa4e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenic acid B 10V, Negative-QTOF	splash10-0gb9-0910000000-78ffd83bcec922ac9b69	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenic acid B 20V, Negative-QTOF	splash10-0uxr-2910000000-805ea6930e5c6b9dcc56	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenic acid B 40V, Negative-QTOF	splash10-0f6x-9200000000-30e3174fe6bbf50a2392	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenic acid B 10V, Positive-QTOF	splash10-00di-0390000000-2e0d968fb0b303722759	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenic acid B 20V, Positive-QTOF	splash10-0udi-3910000000-e9f1cbae46fead2ccba2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenic acid B 40V, Positive-QTOF	splash10-05fu-9200000000-8f1228adece74d93d810	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018163

KNApSAcK ID

C00054480

Chemspider ID

35014652

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73232334

PDB ID

Not Available

ChEBI ID

38156

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Avenic acid B (HMDB0038751)

MOL for HMDB0038751 (Avenic acid B)

3D MOL for HMDB0038751 (Avenic acid B)

3D SDF for HMDB0038751 (Avenic acid B)

3D-SDF for HMDB0038751 (Avenic acid B)

PDB for HMDB0038751 (Avenic acid B)

3D PDB for HMDB0038751 (Avenic acid B)

SMILES for HMDB0038751 (Avenic acid B)

INCHI for HMDB0038751 (Avenic acid B)

Structure for HMDB0038751 (Avenic acid B)

3D Structure for HMDB0038751 (Avenic acid B)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra