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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 17:54:18 UTC

Update Date

2022-03-07 02:53:37 UTC

HMDB ID

HMDB0033193

Secondary Accession Numbers

HMDB33193

Metabolite Identification

Common Name

Avenanthramide L

Description

Avenanthramide L belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated. Avenanthramide L 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 avenanthramide L a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Avenanthramide L.

Structure

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

HMDB0033193
     RDKit          3D
Avenanthramide L
 39 40  0  0  0  0  0  0  0  0999 V2000
   -1.9223   -2.9826    0.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396   -1.8217   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015   -1.7415    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6597   -0.6049    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1251   -0.5598    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7336    0.5904    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1841    0.7147    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735    1.9725    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1289    2.1872    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9638    1.1056    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3495    1.3240    0.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4228   -0.1599    0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0470   -0.3528    0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2933   -0.6988   -0.1150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7078   -0.6916   -0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4042   -1.8512   -0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7983   -1.8889   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5278   -0.7414   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9118   -0.7907   -0.6372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8598    0.4170   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4580    0.4582   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8406    1.7182    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6355    2.7397    0.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5288    1.9623    0.5324 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5827   -2.6451    0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1294    0.3462   -0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6442   -1.4875    0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442    1.4818   -0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1123    2.8359    0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5225    3.2124    0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9656    0.5106    0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1020   -0.9899    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6561   -1.3542    0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865    0.2368   -0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8826   -2.7743   -0.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3173   -2.8108   -0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5039   -0.9674    0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4233    1.3312   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069    2.7701    0.2668 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
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
  2 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 13  7  1  0
 21 15  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  8 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 17 36  1  0
 19 37  1  0
 20 38  1  0
 24 39  1  0
M  END


  Mrv0541 02241216032D          

 24 25  0  0  0  0            999 V2000
   -3.9292   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156   -1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442   -1.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7882    0.2069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731   -1.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2169   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2169    1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442    1.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9306    1.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    1.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6 22  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033193

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=C(NC(=O)\C=C\C=C\C2=CC=C(O)C=C2)C=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H15NO5/c20-13-7-5-12(6-8-13)3-1-2-4-17(22)19-16-10-9-14(21)11-15(16)18(23)24/h1-11,20-21H,(H,19,22)(H,23,24)/b3-1+,4-2+

> <INCHI_KEY>
FRNDILDQFSAXAR-ZPUQHVIOSA-N

> <FORMULA>
C18H15NO5

> <MOLECULAR_WEIGHT>
325.3154

> <EXACT_MASS>
325.095022595

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
33.81366680162238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-2-[(2E,4E)-5-(4-hydroxyphenyl)penta-2,4-dienamido]benzoic acid

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
3.7980560956666665

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.200753240329515

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3071329604039654

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6100212917755075

> <JCHEM_POLAR_SURFACE_AREA>
106.86000000000001

> <JCHEM_REFRACTIVITY>
92.8738

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-[(2E,4E)-5-(4-hydroxyphenyl)penta-2,4-dienamido]benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033193
     RDKit          3D
Avenanthramide L
 39 40  0  0  0  0  0  0  0  0999 V2000
   -1.9223   -2.9826    0.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396   -1.8217   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015   -1.7415    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6597   -0.6049    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1251   -0.5598    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7336    0.5904    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1841    0.7147    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735    1.9725    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1289    2.1872    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9638    1.1056    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3495    1.3240    0.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4228   -0.1599    0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0470   -0.3528    0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2933   -0.6988   -0.1150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7078   -0.6916   -0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4042   -1.8512   -0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7983   -1.8889   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5278   -0.7414   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9118   -0.7907   -0.6372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8598    0.4170   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4580    0.4582   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8406    1.7182    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6355    2.7397    0.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5288    1.9623    0.5324 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5827   -2.6451    0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1294    0.3462   -0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6442   -1.4875    0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442    1.4818   -0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1123    2.8359    0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5225    3.2124    0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9656    0.5106    0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1020   -0.9899    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6561   -1.3542    0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865    0.2368   -0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8826   -2.7743   -0.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3173   -2.8108   -0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5039   -0.9674    0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4233    1.3312   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069    2.7701    0.2668 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
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
  2 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 13  7  1  0
 21 15  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  8 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 17 36  1  0
 19 37  1  0
 20 38  1  0
 24 39  1  0
M  END

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  C   UNK     0      -7.335  -0.384   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.335  -1.924   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.002  -2.694   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.673  -1.924   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.673  -0.384   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.002   0.384   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -8.669  -2.694   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -3.338   0.386   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -2.003  -0.384   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.668   0.386   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.003  -1.924   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.666  -0.384   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.001   0.386   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.335  -0.384   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.670   0.386   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.005  -0.384   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.337   0.386   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.337   1.924   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.005   2.691   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.670   1.924   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.669   2.694   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -6.002   1.924   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -7.337   2.694   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.668   2.694   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    1    5   22                                                  
CONECT    7    2                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9   12                                                       
CONECT   11    9                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   15   19                                                       
CONECT   21   18                                                            
CONECT   22    6   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0033193
HETATM    1  O1  UNL     1      -1.922  -2.983   0.017  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.440  -1.822  -0.018  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.002  -1.741   0.046  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.660  -0.605   0.020  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.125  -0.560   0.087  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.734   0.590   0.059  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.184   0.715   0.121  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.773   1.972   0.087  1.00  0.00           C  
HETATM    9  C8  UNL     1       6.129   2.187   0.140  1.00  0.00           C  
HETATM   10  C9  UNL     1       6.964   1.106   0.233  1.00  0.00           C  
HETATM   11  O2  UNL     1       8.349   1.324   0.288  1.00  0.00           O  
HETATM   12  C10 UNL     1       6.423  -0.160   0.270  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.047  -0.353   0.215  1.00  0.00           C  
HETATM   14  N1  UNL     1      -2.293  -0.699  -0.115  1.00  0.00           N  
HETATM   15  C12 UNL     1      -3.708  -0.692  -0.190  1.00  0.00           C  
HETATM   16  C13 UNL     1      -4.404  -1.851  -0.473  1.00  0.00           C  
HETATM   17  C14 UNL     1      -5.798  -1.889  -0.621  1.00  0.00           C  
HETATM   18  C15 UNL     1      -6.528  -0.741  -0.487  1.00  0.00           C  
HETATM   19  O3  UNL     1      -7.912  -0.791  -0.637  1.00  0.00           O  
HETATM   20  C16 UNL     1      -5.860   0.417  -0.207  1.00  0.00           C  
HETATM   21  C17 UNL     1      -4.458   0.458  -0.055  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.841   1.718   0.289  1.00  0.00           C  
HETATM   23  O4  UNL     1      -4.635   2.740   0.378  1.00  0.00           O  
HETATM   24  O5  UNL     1      -2.529   1.962   0.532  1.00  0.00           O  
HETATM   25  H1  UNL     1       0.583  -2.645   0.118  1.00  0.00           H  
HETATM   26  H2  UNL     1       0.129   0.346  -0.052  1.00  0.00           H  
HETATM   27  H3  UNL     1       2.644  -1.488   0.158  1.00  0.00           H  
HETATM   28  H4  UNL     1       2.144   1.482  -0.013  1.00  0.00           H  
HETATM   29  H5  UNL     1       4.112   2.836   0.012  1.00  0.00           H  
HETATM   30  H6  UNL     1       6.522   3.212   0.108  1.00  0.00           H  
HETATM   31  H7  UNL     1       8.966   0.511   0.357  1.00  0.00           H  
HETATM   32  H8  UNL     1       7.102  -0.990   0.344  1.00  0.00           H  
HETATM   33  H9  UNL     1       4.656  -1.354   0.246  1.00  0.00           H  
HETATM   34  H10 UNL     1      -1.787   0.237  -0.163  1.00  0.00           H  
HETATM   35  H11 UNL     1      -3.883  -2.774  -0.601  1.00  0.00           H  
HETATM   36  H12 UNL     1      -6.317  -2.811  -0.842  1.00  0.00           H  
HETATM   37  H13 UNL     1      -8.504  -0.967   0.178  1.00  0.00           H  
HETATM   38  H14 UNL     1      -6.423   1.331  -0.098  1.00  0.00           H  
HETATM   39  H15 UNL     1      -2.007   2.770   0.267  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   14
CONECT    3    4    4   25
CONECT    4    5   26
CONECT    5    6    6   27
CONECT    6    7   28
CONECT    7    8    8   13
CONECT    8    9   29
CONECT    9   10   10   30
CONECT   10   11   12
CONECT   11   31
CONECT   12   13   13   32
CONECT   13   33
CONECT   14   15   34
CONECT   15   16   16   21
CONECT   16   17   35
CONECT   17   18   18   36
CONECT   18   19   20
CONECT   19   37
CONECT   20   21   21   38
CONECT   21   22
CONECT   22   23   23   24
CONECT   24   39
END

HMDB0033193
     RDKit          3D
Avenanthramide L
 39 40  0  0  0  0  0  0  0  0999 V2000
   -1.9223   -2.9826    0.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396   -1.8217   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015   -1.7415    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6597   -0.6049    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1251   -0.5598    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7336    0.5904    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1841    0.7147    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735    1.9725    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1289    2.1872    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9638    1.1056    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3495    1.3240    0.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4228   -0.1599    0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0470   -0.3528    0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2933   -0.6988   -0.1150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7078   -0.6916   -0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4042   -1.8512   -0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7983   -1.8889   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5278   -0.7414   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9118   -0.7907   -0.6372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8598    0.4170   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4580    0.4582   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8406    1.7182    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6355    2.7397    0.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5288    1.9623    0.5324 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5827   -2.6451    0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1294    0.3462   -0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6442   -1.4875    0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442    1.4818   -0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1123    2.8359    0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5225    3.2124    0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9656    0.5106    0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1020   -0.9899    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6561   -1.3542    0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865    0.2368   -0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8826   -2.7743   -0.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3173   -2.8108   -0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5039   -0.9674    0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4233    1.3312   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069    2.7701    0.2668 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
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
  2 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 13  7  1  0
 21 15  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  8 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 17 36  1  0
 19 37  1  0
 20 38  1  0
 24 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Hydroxy-2-{[(2E,4E)-1-hydroxy-5-(4-hydroxyphenyl)penta-2,4-dien-1-ylidene]amino}benzoate	HMDB

Chemical Formula

C₁₈H₁₅NO₅

Average Molecular Weight

325.3154

Monoisotopic Molecular Weight

325.095022595

IUPAC Name

5-hydroxy-2-[(2E,4E)-5-(4-hydroxyphenyl)penta-2,4-dienamido]benzoic acid

Traditional Name

5-hydroxy-2-[(2E,4E)-5-(4-hydroxyphenyl)penta-2,4-dienamido]benzoic acid

CAS Registry Number

172549-38-1

SMILES

OC(=O)C1=C(NC(=O)\C=C\C=C\C2=CC=C(O)C=C2)C=CC(O)=C1

InChI Identifier

InChI=1S/C18H15NO5/c20-13-7-5-12(6-8-13)3-1-2-4-17(22)19-16-10-9-14(21)11-15(16)18(23)24/h1-11,20-21H,(H,19,22)(H,23,24)/b3-1+,4-2+

InChI Key

FRNDILDQFSAXAR-ZPUQHVIOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Acylaminobenzoic acid and derivatives

Alternative Parents

Substituents

Acylaminobenzoic acid or derivatives
Hydroxybenzoic acid
Benzoic acid
Anilide
Benzoyl
N-arylamide
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Vinylogous amide
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Cellular substructure

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033193)

Source

Endogenous

Endogenous (HMDB: HMDB0033193)

Plant

Poaceae (HMDB: HMDB0033193)

Exogenous

Food

Food (HMDB: HMDB0033193)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereal

Oat (FooDB: FOOD00022)

Cereals and cereal products (FooDB: FOOD00858)

Exogenous (HMDB: HMDB0033193)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0033193)

Role

Biological role

Energy source (HMDB: HMDB0033193)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033193)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	267 - 269 °C	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	0.0096 g/L	ALOGPS
logP	3.4	ALOGPS
logP	3.8	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	3.31	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	106.86 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	92.87 m³·mol⁻¹	ChemAxon
Polarizability	33.81 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DeepCCS	[M+H]+	181.118	30932474
DeepCCS	[M-H]-	178.76	30932474
DeepCCS	[M-2H]-	212.709	30932474
DeepCCS	[M+Na]+	187.936	30932474
AllCCS	[M+H]+	176.8	32859911
AllCCS	[M+H-H2O]+	173.4	32859911
AllCCS	[M+NH4]+	179.8	32859911
AllCCS	[M+Na]+	180.7	32859911
AllCCS	[M-H]-	176.5	32859911
AllCCS	[M+Na-2H]-	176.1	32859911
AllCCS	[M+HCOO]-	175.9	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.	5.6 minutes	32390414
Predicted by Siyang on May 30, 2022	12.6443 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.28 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2080.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	256.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	137.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	159.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	150.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	563.5 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	533.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	98.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1064.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	409.3 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	1416.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	362.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	384.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	399.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	144.4 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	44.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Avenanthramide L	OC(=O)C1=C(NC(=O)\C=C\C=C\C2=CC=C(O)C=C2)C=CC(O)=C1	5613.3	Standard polar	33892256
Avenanthramide L	OC(=O)C1=C(NC(=O)\C=C\C=C\C2=CC=C(O)C=C2)C=CC(O)=C1	2957.9	Standard non polar	33892256
Avenanthramide L	OC(=O)C1=C(NC(=O)\C=C\C=C\C2=CC=C(O)C=C2)C=CC(O)=C1	3807.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Avenanthramide L,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(O)=CC=C1NC(=O)/C=C/C=C/C1=CC=C(O)C=C1	3530.3	Semi standard non polar	33892256
Avenanthramide L,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C/C=C/C(=O)NC2=CC=C(O)C=C2C(=O)O)C=C1	3500.4	Semi standard non polar	33892256
Avenanthramide L,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C(NC(=O)/C=C/C=C/C2=CC=C(O)C=C2)C(C(=O)O)=C1	3522.0	Semi standard non polar	33892256
Avenanthramide L,1TMS,isomer #4	C[Si](C)(C)N(C(=O)/C=C/C=C/C1=CC=C(O)C=C1)C1=CC=C(O)C=C1C(=O)O	3429.8	Semi standard non polar	33892256
Avenanthramide L,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=CC=C1NC(=O)/C=C/C=C/C1=CC=C(O)C=C1	3541.2	Semi standard non polar	33892256
Avenanthramide L,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC(O)=CC=C1NC(=O)/C=C/C=C/C1=CC=C(O[Si](C)(C)C)C=C1	3526.6	Semi standard non polar	33892256
Avenanthramide L,2TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC(O)=CC=C1N(C(=O)/C=C/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C	3397.2	Semi standard non polar	33892256
Avenanthramide L,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C/C=C/C(=O)NC2=CC=C(O[Si](C)(C)C)C=C2C(=O)O)C=C1	3547.5	Semi standard non polar	33892256
Avenanthramide L,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C=C/C(=O)N(C2=CC=C(O)C=C2C(=O)O)[Si](C)(C)C)C=C1	3386.0	Semi standard non polar	33892256
Avenanthramide L,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C(N(C(=O)/C=C/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C)C(C(=O)O)=C1	3400.4	Semi standard non polar	33892256
Avenanthramide L,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=CC=C1NC(=O)/C=C/C=C/C1=CC=C(O[Si](C)(C)C)C=C1	3544.9	Semi standard non polar	33892256
Avenanthramide L,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=CC=C1N(C(=O)/C=C/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C	3367.0	Semi standard non polar	33892256
Avenanthramide L,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC(O)=CC=C1N(C(=O)/C=C/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3368.3	Semi standard non polar	33892256
Avenanthramide L,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C/C=C/C(=O)N(C2=CC=C(O[Si](C)(C)C)C=C2C(=O)O)[Si](C)(C)C)C=C1	3403.7	Semi standard non polar	33892256
Avenanthramide L,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=CC=C1N(C(=O)/C=C/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3406.6	Semi standard non polar	33892256
Avenanthramide L,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=CC=C1N(C(=O)/C=C/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3145.6	Standard non polar	33892256
Avenanthramide L,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=CC=C1NC(=O)/C=C/C=C/C1=CC=C(O)C=C1	3782.6	Semi standard non polar	33892256
Avenanthramide L,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C=C/C(=O)NC2=CC=C(O)C=C2C(=O)O)C=C1	3774.3	Semi standard non polar	33892256
Avenanthramide L,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(NC(=O)/C=C/C=C/C2=CC=C(O)C=C2)C(C(=O)O)=C1	3786.6	Semi standard non polar	33892256
Avenanthramide L,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)/C=C/C=C/C1=CC=C(O)C=C1)C1=CC=C(O)C=C1C(=O)O	3726.0	Semi standard non polar	33892256
Avenanthramide L,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1NC(=O)/C=C/C=C/C1=CC=C(O)C=C1	4021.2	Semi standard non polar	33892256
Avenanthramide L,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=CC=C1NC(=O)/C=C/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	4025.4	Semi standard non polar	33892256
Avenanthramide L,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=CC=C1N(C(=O)/C=C/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	3940.4	Semi standard non polar	33892256
Avenanthramide L,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C=C/C(=O)NC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2C(=O)O)C=C1	4093.0	Semi standard non polar	33892256
Avenanthramide L,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C=C/C(=O)N(C2=CC=C(O)C=C2C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	3958.1	Semi standard non polar	33892256
Avenanthramide L,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(N(C(=O)/C=C/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)C(C(=O)O)=C1	3946.5	Semi standard non polar	33892256
Avenanthramide L,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1NC(=O)/C=C/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	4262.9	Semi standard non polar	33892256
Avenanthramide L,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1N(C(=O)/C=C/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	4086.9	Semi standard non polar	33892256
Avenanthramide L,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=CC=C1N(C(=O)/C=C/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4120.4	Semi standard non polar	33892256
Avenanthramide L,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C=C/C(=O)N(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4186.6	Semi standard non polar	33892256
Avenanthramide L,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1N(C(=O)/C=C/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4322.6	Semi standard non polar	33892256
Avenanthramide L,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1N(C(=O)/C=C/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3817.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Avenanthramide L GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4j-0934000000-830722a6ea0aefe9ad20	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avenanthramide L GC-MS (3 TMS) - 70eV, Positive	splash10-004j-4070690000-7a3d1f3af6ee22be7052	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avenanthramide L 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Avenanthramide L , positive-QTOF	splash10-00di-0900000000-d9917d3659004b18b5ff	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Avenanthramide L , positive-QTOF	splash10-00di-0900000000-056e5125297f2e458fb5	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenanthramide L 10V, Positive-QTOF	splash10-0ufr-0926000000-b8d06090e19ab590dcca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenanthramide L 20V, Positive-QTOF	splash10-0udi-0910000000-fd39e08f49f251177a10	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenanthramide L 40V, Positive-QTOF	splash10-0udi-2900000000-669d5744a7a66b0d91a0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenanthramide L 10V, Negative-QTOF	splash10-00e9-0398000000-fa9fbb83f7fea83fbd76	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenanthramide L 20V, Negative-QTOF	splash10-0089-0792000000-8c3569f2231a6c350788	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenanthramide L 40V, Negative-QTOF	splash10-0a4i-1900000000-a58bfbf1b73c9ff63768	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenanthramide L 10V, Positive-QTOF	splash10-004i-0409000000-cc731c2a6e5438490623	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenanthramide L 20V, Positive-QTOF	splash10-05i1-0903000000-841c48b012af116eeb80	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenanthramide L 40V, Positive-QTOF	splash10-054k-0920000000-bb8ea586bb43dc10cdf2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenanthramide L 10V, Negative-QTOF	splash10-00di-0019000000-2f9e89f1b7e727f21869	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenanthramide L 20V, Negative-QTOF	splash10-001i-0490000000-33f126a2719b77f61fa7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenanthramide L 40V, Negative-QTOF	splash10-03dl-2690000000-f639b55382b2a0b5b325	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

Abnormal Concentrations

Not Available

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

FDB011205

KNApSAcK ID

C00054974

Chemspider ID

30776985

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101688490

PDB ID

Not Available

ChEBI ID

175146

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 Avenanthramide L (HMDB0033193)

MOL for HMDB0033193 (Avenanthramide L)

3D MOL for HMDB0033193 (Avenanthramide L)

3D SDF for HMDB0033193 (Avenanthramide L)

3D-SDF for HMDB0033193 (Avenanthramide L)

PDB for HMDB0033193 (Avenanthramide L)

3D PDB for HMDB0033193 (Avenanthramide L)

SMILES for HMDB0033193 (Avenanthramide L)

INCHI for HMDB0033193 (Avenanthramide L)

Structure for HMDB0033193 (Avenanthramide L)

3D Structure for HMDB0033193 (Avenanthramide L)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra