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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2020-11-01 18:41:56 UTC

Update Date

2022-03-07 03:18:21 UTC

HMDB ID

HMDB0240727

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Avenanthramide P

Description

Avenanthramide P 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. Based on a literature review a significant number of articles have been published on Avenanthramide P.

Structure

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


  Mrv1652311012019412D          

 26 27  0  0  0  0            999 V2000
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  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
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  4 26  1  0  0  0  0
M  END

HMDB0240727
     RDKit          3D
Avenanthramide P
 43 44  0  0  0  0  0  0  0  0999 V2000
    6.2265   -2.2653    1.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6424   -1.6303    0.1693 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7605   -0.9243   -0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4383   -0.8406   -0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4790   -0.1611   -1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1046   -0.0934   -0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1684    0.5279   -1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2379    0.5530   -0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632    1.1855   -1.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5493    1.2354   -1.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3251    1.8751   -1.7684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0104    0.6214    0.1417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3196    0.5923    0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3921    1.0082   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7216    0.9525    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9297    0.4570    1.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2594    0.3914    2.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9246    0.0390    2.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5800    0.1033    1.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5543   -0.3157    2.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9145   -0.7694    3.9823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2210   -0.2869    2.6217 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188    0.4481   -2.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2591    0.3738   -2.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1749   -0.3057   -1.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5121   -0.4076   -2.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8648   -1.4477    2.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4288   -3.0018    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0941   -2.7129    1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0990   -1.3197    0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154   -0.5988    0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782    1.0465   -2.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4335    0.0383    0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600    1.6989   -2.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2653    0.0856    0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2524    1.3934   -1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5335    1.2873   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7906   -0.4668    1.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1371   -0.3447    3.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6002    0.0534    3.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442    1.0052   -2.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593    0.8672   -3.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8070    0.0526   -2.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 19 13  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 17 38  1  0
 18 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 26 43  1  0
M  END


  Mrv1652311012019412D          

 26 27  0  0  0  0            999 V2000
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  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
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  4 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240727

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(\C=C\C=C\C(=O)NC2=C(C=C(O)C=C2)C(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H17NO6/c1-26-17-10-12(6-9-16(17)22)4-2-3-5-18(23)20-15-8-7-13(21)11-14(15)19(24)25/h2-11,21-22H,1H3,(H,20,23)(H,24,25)/b4-2+,5-3+

> <INCHI_KEY>
UXYPQEDKRALATQ-ZUVMSYQZSA-N

> <FORMULA>
C19H17NO6

> <MOLECULAR_WEIGHT>
355.346

> <EXACT_MASS>
355.105587271

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
37.014313027377405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-2-[(2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamido]benzoic acid

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
3.64038483

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.372104170521347

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3071331439843052

> <JCHEM_PKA_STRONGEST_BASIC>
-1.609796424532977

> <JCHEM_POLAR_SURFACE_AREA>
116.09

> <JCHEM_REFRACTIVITY>
99.33699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-[(2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamido]benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240727
     RDKit          3D
Avenanthramide P
 43 44  0  0  0  0  0  0  0  0999 V2000
    6.2265   -2.2653    1.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6424   -1.6303    0.1693 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7605   -0.9243   -0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4383   -0.8406   -0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4790   -0.1611   -1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1046   -0.0934   -0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1684    0.5279   -1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2379    0.5530   -0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632    1.1855   -1.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5493    1.2354   -1.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3251    1.8751   -1.7684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0104    0.6214    0.1417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3196    0.5923    0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3921    1.0082   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7216    0.9525    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9297    0.4570    1.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2594    0.3914    2.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9246    0.0390    2.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5800    0.1033    1.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5543   -0.3157    2.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9145   -0.7694    3.9823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2210   -0.2869    2.6217 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188    0.4481   -2.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2591    0.3738   -2.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1749   -0.3057   -1.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5121   -0.4076   -2.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8648   -1.4477    2.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4288   -3.0018    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0941   -2.7129    1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0990   -1.3197    0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154   -0.5988    0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782    1.0465   -2.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4335    0.0383    0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600    1.6989   -2.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2653    0.0856    0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2524    1.3934   -1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5335    1.2873   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7906   -0.4668    1.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1371   -0.3447    3.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6002    0.0534    3.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442    1.0052   -2.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593    0.8672   -3.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8070    0.0526   -2.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 19 13  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 17 38  1  0
 18 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 26 43  1  0
M  END

HEADER    PROTEIN                                 01-NOV-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-NOV-20         0                                  
HETATM    1  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      -8.002 -13.860   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -13.337 -16.940   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -8.002 -18.480   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -6.668 -16.170   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   26                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19                                                            
CONECT   23   17   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26    4                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0240727
HETATM    1  C1  UNL     1       6.226  -2.265   1.353  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.642  -1.630   0.169  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.761  -0.924  -0.642  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.438  -0.841  -0.282  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.479  -0.161  -1.022  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.105  -0.093  -0.617  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.168   0.528  -1.272  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.238   0.553  -0.785  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.163   1.186  -1.463  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.549   1.235  -1.024  1.00  0.00           C  
HETATM   11  O2  UNL     1      -3.325   1.875  -1.768  1.00  0.00           O  
HETATM   12  N1  UNL     1      -3.010   0.621   0.142  1.00  0.00           N  
HETATM   13  C10 UNL     1      -4.320   0.592   0.669  1.00  0.00           C  
HETATM   14  C11 UNL     1      -5.392   1.008  -0.099  1.00  0.00           C  
HETATM   15  C12 UNL     1      -6.722   0.953   0.342  1.00  0.00           C  
HETATM   16  C13 UNL     1      -6.930   0.457   1.598  1.00  0.00           C  
HETATM   17  O3  UNL     1      -8.259   0.391   2.061  1.00  0.00           O  
HETATM   18  C14 UNL     1      -5.925   0.039   2.387  1.00  0.00           C  
HETATM   19  C15 UNL     1      -4.580   0.103   1.925  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.554  -0.316   2.834  1.00  0.00           C  
HETATM   21  O4  UNL     1      -3.914  -0.769   3.982  1.00  0.00           O  
HETATM   22  O5  UNL     1      -2.221  -0.287   2.622  1.00  0.00           O  
HETATM   23  C17 UNL     1       3.919   0.448  -2.173  1.00  0.00           C  
HETATM   24  C18 UNL     1       5.259   0.374  -2.555  1.00  0.00           C  
HETATM   25  C19 UNL     1       6.175  -0.306  -1.799  1.00  0.00           C  
HETATM   26  O6  UNL     1       7.512  -0.408  -2.135  1.00  0.00           O  
HETATM   27  H1  UNL     1       5.865  -1.448   2.042  1.00  0.00           H  
HETATM   28  H2  UNL     1       5.429  -3.002   1.194  1.00  0.00           H  
HETATM   29  H3  UNL     1       7.094  -2.713   1.877  1.00  0.00           H  
HETATM   30  H4  UNL     1       4.099  -1.320   0.620  1.00  0.00           H  
HETATM   31  H5  UNL     1       1.815  -0.599   0.310  1.00  0.00           H  
HETATM   32  H6  UNL     1       1.378   1.046  -2.190  1.00  0.00           H  
HETATM   33  H7  UNL     1      -0.434   0.038   0.122  1.00  0.00           H  
HETATM   34  H8  UNL     1      -0.860   1.699  -2.408  1.00  0.00           H  
HETATM   35  H9  UNL     1      -2.265   0.086   0.679  1.00  0.00           H  
HETATM   36  H10 UNL     1      -5.252   1.393  -1.093  1.00  0.00           H  
HETATM   37  H11 UNL     1      -7.533   1.287  -0.287  1.00  0.00           H  
HETATM   38  H12 UNL     1      -8.791  -0.467   1.876  1.00  0.00           H  
HETATM   39  H13 UNL     1      -6.137  -0.345   3.370  1.00  0.00           H  
HETATM   40  H14 UNL     1      -1.600   0.053   3.347  1.00  0.00           H  
HETATM   41  H15 UNL     1       3.244   1.005  -2.821  1.00  0.00           H  
HETATM   42  H16 UNL     1       5.559   0.867  -3.466  1.00  0.00           H  
HETATM   43  H17 UNL     1       7.807   0.053  -2.990  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   30
CONECT    5    6   23   23
CONECT    6    7    7   31
CONECT    7    8   32
CONECT    8    9    9   33
CONECT    9   10   34
CONECT   10   11   11   12
CONECT   12   13   35
CONECT   13   14   14   19
CONECT   14   15   36
CONECT   15   16   16   37
CONECT   16   17   18
CONECT   17   38
CONECT   18   19   19   39
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   40
CONECT   23   24   41
CONECT   24   25   25   42
CONECT   25   26
CONECT   26   43
END

HMDB0240727
     RDKit          3D
Avenanthramide P
 43 44  0  0  0  0  0  0  0  0999 V2000
    6.2265   -2.2653    1.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6424   -1.6303    0.1693 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7605   -0.9243   -0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4383   -0.8406   -0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4790   -0.1611   -1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1046   -0.0934   -0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1684    0.5279   -1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2379    0.5530   -0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632    1.1855   -1.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5493    1.2354   -1.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3251    1.8751   -1.7684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0104    0.6214    0.1417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3196    0.5923    0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3921    1.0082   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7216    0.9525    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9297    0.4570    1.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2594    0.3914    2.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9246    0.0390    2.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5800    0.1033    1.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5543   -0.3157    2.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9145   -0.7694    3.9823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2210   -0.2869    2.6217 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188    0.4481   -2.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2591    0.3738   -2.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1749   -0.3057   -1.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5121   -0.4076   -2.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8648   -1.4477    2.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4288   -3.0018    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0941   -2.7129    1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0990   -1.3197    0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154   -0.5988    0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782    1.0465   -2.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4335    0.0383    0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600    1.6989   -2.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2653    0.0856    0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2524    1.3934   -1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5335    1.2873   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7906   -0.4668    1.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1371   -0.3447    3.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6002    0.0534    3.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442    1.0052   -2.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593    0.8672   -3.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8070    0.0526   -2.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 19 13  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 17 38  1  0
 18 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 26 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Hydroxy-2-{[(2E,4E)-1-hydroxy-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dien-1-ylidene]amino}benzoate	HMDB

Chemical Formula

C₁₉H₁₇NO₆

Average Molecular Weight

355.346

Monoisotopic Molecular Weight

355.105587271

IUPAC Name

5-hydroxy-2-[(2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamido]benzoic acid

Traditional Name

5-hydroxy-2-[(2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamido]benzoic acid

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(\C=C\C=C\C(=O)NC2=C(C=C(O)C=C2)C(O)=O)=C1

InChI Identifier

InChI=1S/C19H17NO6/c1-26-17-10-12(6-9-16(17)22)4-2-3-5-18(23)20-15-8-7-13(21)11-14(15)19(24)25/h2-11,21-22H,1H3,(H,20,23)(H,24,25)/b4-2+,5-3+

InChI Key

UXYPQEDKRALATQ-ZUVMSYQZSA-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
Methoxyphenol
Benzoic acid
Anilide
Anisole
Benzoyl
Phenoxy compound
Phenol ether
Styrene
N-arylamide
Methoxybenzene
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
Vinylogous amide
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carboxylic acid
Ether
Organopnictogen compound
Organonitrogen compound
Carbonyl group
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
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)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Source

Exogenous

Exogenous (HMDB: HMDB0240727)

Process

Not Available

Role

Not Available

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
logP	3.39	ALOGPS
logP	3.64	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	3.31	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.09 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	99.34 m³·mol⁻¹	ChemAxon
Polarizability	37.01 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]+	192.532	30932474
DeepCCS	[M-H]-	190.175	30932474
DeepCCS	[M-2H]-	223.812	30932474
DeepCCS	[M+Na]+	199.04	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	12.3235 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.44 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2114.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	219.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	134.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	152.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	109.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	560.8 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	513.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	98.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1069.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	406.2 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	1379.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	350.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	403.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	361.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	171.7 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	41.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Avenanthramide P	COC1=C(O)C=CC(\C=C\C=C\C(=O)NC2=C(C=C(O)C=C2)C(O)=O)=C1	6001.3	Standard polar	33892256
Avenanthramide P	COC1=C(O)C=CC(\C=C\C=C\C(=O)NC2=C(C=C(O)C=C2)C(O)=O)=C1	3366.0	Standard non polar	33892256
Avenanthramide P	COC1=C(O)C=CC(\C=C\C=C\C(=O)NC2=C(C=C(O)C=C2)C(O)=O)=C1	3921.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Avenanthramide P,1TMS,isomer #1	COC1=CC(/C=C/C=C/C(=O)NC2=CC=C(O)C=C2C(=O)O)=CC=C1O[Si](C)(C)C	3631.8	Semi standard non polar	33892256
Avenanthramide P,1TMS,isomer #2	COC1=CC(/C=C/C=C/C(=O)NC2=CC=C(O[Si](C)(C)C)C=C2C(=O)O)=CC=C1O	3630.3	Semi standard non polar	33892256
Avenanthramide P,1TMS,isomer #3	COC1=CC(/C=C/C=C/C(=O)NC2=CC=C(O)C=C2C(=O)O[Si](C)(C)C)=CC=C1O	3617.6	Semi standard non polar	33892256
Avenanthramide P,1TMS,isomer #4	COC1=CC(/C=C/C=C/C(=O)N(C2=CC=C(O)C=C2C(=O)O)[Si](C)(C)C)=CC=C1O	3519.3	Semi standard non polar	33892256
Avenanthramide P,2TMS,isomer #1	COC1=CC(/C=C/C=C/C(=O)NC2=CC=C(O[Si](C)(C)C)C=C2C(=O)O)=CC=C1O[Si](C)(C)C	3648.6	Semi standard non polar	33892256
Avenanthramide P,2TMS,isomer #2	COC1=CC(/C=C/C=C/C(=O)NC2=CC=C(O)C=C2C(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3627.6	Semi standard non polar	33892256
Avenanthramide P,2TMS,isomer #3	COC1=CC(/C=C/C=C/C(=O)N(C2=CC=C(O)C=C2C(=O)O)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3505.6	Semi standard non polar	33892256
Avenanthramide P,2TMS,isomer #4	COC1=CC(/C=C/C=C/C(=O)NC2=CC=C(O[Si](C)(C)C)C=C2C(=O)O[Si](C)(C)C)=CC=C1O	3637.2	Semi standard non polar	33892256
Avenanthramide P,2TMS,isomer #5	COC1=CC(/C=C/C=C/C(=O)N(C2=CC=C(O[Si](C)(C)C)C=C2C(=O)O)[Si](C)(C)C)=CC=C1O	3490.0	Semi standard non polar	33892256
Avenanthramide P,2TMS,isomer #6	COC1=CC(/C=C/C=C/C(=O)N(C2=CC=C(O)C=C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	3443.5	Semi standard non polar	33892256
Avenanthramide P,3TMS,isomer #1	COC1=CC(/C=C/C=C/C(=O)NC2=CC=C(O[Si](C)(C)C)C=C2C(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3672.7	Semi standard non polar	33892256
Avenanthramide P,3TMS,isomer #2	COC1=CC(/C=C/C=C/C(=O)N(C2=CC=C(O[Si](C)(C)C)C=C2C(=O)O)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3525.0	Semi standard non polar	33892256
Avenanthramide P,3TMS,isomer #3	COC1=CC(/C=C/C=C/C(=O)N(C2=CC=C(O)C=C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3465.2	Semi standard non polar	33892256
Avenanthramide P,3TMS,isomer #4	COC1=CC(/C=C/C=C/C(=O)N(C2=CC=C(O[Si](C)(C)C)C=C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	3464.3	Semi standard non polar	33892256
Avenanthramide P,4TMS,isomer #1	COC1=CC(/C=C/C=C/C(=O)N(C2=CC=C(O[Si](C)(C)C)C=C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3530.6	Semi standard non polar	33892256
Avenanthramide P,4TMS,isomer #1	COC1=CC(/C=C/C=C/C(=O)N(C2=CC=C(O[Si](C)(C)C)C=C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3276.8	Standard non polar	33892256
Avenanthramide P,4TMS,isomer #1	COC1=CC(/C=C/C=C/C(=O)N(C2=CC=C(O[Si](C)(C)C)C=C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3693.4	Standard polar	33892256
Avenanthramide P,1TBDMS,isomer #1	COC1=CC(/C=C/C=C/C(=O)NC2=CC=C(O)C=C2C(=O)O)=CC=C1O[Si](C)(C)C(C)(C)C	3907.2	Semi standard non polar	33892256
Avenanthramide P,1TBDMS,isomer #2	COC1=CC(/C=C/C=C/C(=O)NC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2C(=O)O)=CC=C1O	3920.8	Semi standard non polar	33892256
Avenanthramide P,1TBDMS,isomer #3	COC1=CC(/C=C/C=C/C(=O)NC2=CC=C(O)C=C2C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O	3883.7	Semi standard non polar	33892256
Avenanthramide P,1TBDMS,isomer #4	COC1=CC(/C=C/C=C/C(=O)N(C2=CC=C(O)C=C2C(=O)O)[Si](C)(C)C(C)(C)C)=CC=C1O	3816.3	Semi standard non polar	33892256
Avenanthramide P,2TBDMS,isomer #1	COC1=CC(/C=C/C=C/C(=O)NC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2C(=O)O)=CC=C1O[Si](C)(C)C(C)(C)C	4171.7	Semi standard non polar	33892256
Avenanthramide P,2TBDMS,isomer #2	COC1=CC(/C=C/C=C/C(=O)NC2=CC=C(O)C=C2C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4122.7	Semi standard non polar	33892256
Avenanthramide P,2TBDMS,isomer #3	COC1=CC(/C=C/C=C/C(=O)N(C2=CC=C(O)C=C2C(=O)O)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4052.5	Semi standard non polar	33892256
Avenanthramide P,2TBDMS,isomer #4	COC1=CC(/C=C/C=C/C(=O)NC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O	4131.8	Semi standard non polar	33892256
Avenanthramide P,2TBDMS,isomer #5	COC1=CC(/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)=CC=C1O	4047.4	Semi standard non polar	33892256
Avenanthramide P,2TBDMS,isomer #6	COC1=CC(/C=C/C=C/C(=O)N(C2=CC=C(O)C=C2C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	4002.9	Semi standard non polar	33892256
Avenanthramide P,3TBDMS,isomer #1	COC1=CC(/C=C/C=C/C(=O)NC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4368.6	Semi standard non polar	33892256
Avenanthramide P,3TBDMS,isomer #2	COC1=CC(/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)=CC=C1O[Si](C)(C)C(C)(C)C	4275.9	Semi standard non polar	33892256
Avenanthramide P,3TBDMS,isomer #3	COC1=CC(/C=C/C=C/C(=O)N(C2=CC=C(O)C=C2C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4204.9	Semi standard non polar	33892256
Avenanthramide P,3TBDMS,isomer #4	COC1=CC(/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)[Si](C)(C)C(C)(C)C)=CC=C1O	4195.3	Semi standard non polar	33892256
Avenanthramide P,4TBDMS,isomer #1	COC1=CC(/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)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4404.9	Semi standard non polar	33892256
Avenanthramide P,4TBDMS,isomer #1	COC1=CC(/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)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3934.4	Standard non polar	33892256
Avenanthramide P,4TBDMS,isomer #1	COC1=CC(/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)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3903.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Avenanthramide P 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 - Avenanthramide P 10V, Positive-QTOF	splash10-0a4r-0019000000-8aa6378b73a0d5fe96fa	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenanthramide P 20V, Positive-QTOF	splash10-0ab9-0329000000-37689463019540e422b2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenanthramide P 40V, Positive-QTOF	splash10-0a4i-0910000000-7b6d09e7a270b88bdf1e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenanthramide P 10V, Negative-QTOF	splash10-0udi-0129000000-757abacac9865b3f41e9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenanthramide P 20V, Negative-QTOF	splash10-0006-0192000000-39d2d4e940451f268e8f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenanthramide P 40V, Negative-QTOF	splash10-0f7o-0192000000-ec7ee7f12d6b2520f9d8	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101484855

PDB ID

Not Available

ChEBI ID

Not Available

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

Not Available

Showing metabocard for Avenanthramide P (HMDB0240727)

MOL for HMDB0240727 (Avenanthramide P)

3D MOL for HMDB0240727 (Avenanthramide P)

3D SDF for HMDB0240727 (Avenanthramide P)

3D-SDF for HMDB0240727 (Avenanthramide P)

PDB for HMDB0240727 (Avenanthramide P)

3D PDB for HMDB0240727 (Avenanthramide P)

SMILES for HMDB0240727 (Avenanthramide P)

INCHI for HMDB0240727 (Avenanthramide P)

Structure for HMDB0240727 (Avenanthramide P)

3D Structure for HMDB0240727 (Avenanthramide P)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra