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Showing metabocard for Avenalumic acid (HMDB0040731)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:18:30 UTC
Update Date2023-02-21 17:28:27 UTC
HMDB IDHMDB0040731
Secondary Accession Numbers
  • HMDB40731
Metabolite Identification
Common NameAvenalumic acid
DescriptionAvenalumic acid, also known as avenalumate, belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. Avenalumic acid 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 avenalumic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Avenalumic acid.
Structure
Data?1677000507
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040731 (Avenalumic acid)


  Mrv0541 05061312052D          

 14 14  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   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
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  4  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040731 (Avenalumic acid)

HMDB0040731
     RDKit          3D
Avenalumic acid
 24 24  0  0  0  0  0  0  0  0999 V2000
    5.0475    0.9752    1.2965 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7457   -0.2574    1.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7439   -1.1447    1.7266 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046   -0.6675    1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916    0.2200    0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1323   -0.2035    0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2243    0.6735   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1631    0.3346   -0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6217   -0.9606   -0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9489   -1.2446   -0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8271   -0.2511   -1.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1513   -0.4802   -1.4230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3442    1.0408   -1.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0439    1.3395   -0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8481   -1.9978    1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1477   -1.7279    1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8045    1.2499    0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8833   -1.2465    0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319    1.7103   -0.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0005   -1.7800   -0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3135   -2.2665   -0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9206   -0.4893   -0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0023    1.8810   -1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6683    2.3744   -0.7536 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  2  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
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  9 20  1  0
 10 21  1  0
 12 22  1  0
 13 23  1  0
 14 24  1  0
M  END
Download

3D SDF for HMDB0040731 (Avenalumic acid)


  Mrv0541 05061312052D          

 14 14  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   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
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  4  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040731

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H10O3/c12-10-7-5-9(6-8-10)3-1-2-4-11(13)14/h1-8,12H,(H,13,14)/b3-1+,4-2+

> <INCHI_KEY>
CYYTUYSFBHDJRH-ZPUQHVIOSA-N

> <FORMULA>
C11H10O3

> <MOLECULAR_WEIGHT>
190.1953

> <EXACT_MASS>
190.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.892958118062992

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E)-5-(4-hydroxyphenyl)penta-2,4-dienoic acid

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.3597366116666665

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.50821464420876

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.299816714610309

> <JCHEM_PKA_STRONGEST_BASIC>
-5.949602827267669

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
55.35940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E)-5-(4-hydroxyphenyl)penta-2,4-dienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0040731 (Avenalumic acid)

HMDB0040731
     RDKit          3D
Avenalumic acid
 24 24  0  0  0  0  0  0  0  0999 V2000
    5.0475    0.9752    1.2965 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7457   -0.2574    1.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7439   -1.1447    1.7266 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046   -0.6675    1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916    0.2200    0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1323   -0.2035    0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2243    0.6735   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1631    0.3346   -0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6217   -0.9606   -0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9489   -1.2446   -0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8271   -0.2511   -1.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1513   -0.4802   -1.4230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3442    1.0408   -1.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0439    1.3395   -0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8481   -1.9978    1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1477   -1.7279    1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8045    1.2499    0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8833   -1.2465    0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319    1.7103   -0.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0005   -1.7800   -0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3135   -2.2665   -0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9206   -0.4893   -0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0023    1.8810   -1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6683    2.3744   -0.7536 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  2  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
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  9 20  1  0
 10 21  1  0
 12 22  1  0
 13 23  1  0
 14 24  1  0
M  END
Download

PDB for HMDB0040731 (Avenalumic acid)

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       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    9                                                       
CONECT    4    2   11                                                       
CONECT    5    7    9                                                       
CONECT    6    8    9                                                       
CONECT    7    5   10                                                       
CONECT    8    6   10                                                       
CONECT    9    3    5    6                                                  
CONECT   10    7    8   12                                                  
CONECT   11    4   13   14                                                  
CONECT   12   10                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0040731 (Avenalumic acid)

COMPND    HMDB0040731
HETATM    1  O1  UNL     1       5.048   0.975   1.296  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.746  -0.257   1.347  1.00  0.00           C  
HETATM    3  O2  UNL     1       5.744  -1.145   1.727  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.405  -0.668   1.014  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.492   0.220   0.658  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.132  -0.203   0.321  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.224   0.673  -0.032  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.163   0.335  -0.387  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.622  -0.961  -0.374  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.949  -1.245  -0.717  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.827  -0.251  -1.074  1.00  0.00           C  
HETATM   12  O3  UNL     1      -5.151  -0.480  -1.423  1.00  0.00           O  
HETATM   13  C10 UNL     1      -3.344   1.041  -1.080  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.044   1.339  -0.746  1.00  0.00           C  
HETATM   15  H1  UNL     1       5.848  -1.998   1.189  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.148  -1.728   1.058  1.00  0.00           H  
HETATM   17  H3  UNL     1       2.805   1.250   0.633  1.00  0.00           H  
HETATM   18  H4  UNL     1       0.883  -1.246   0.365  1.00  0.00           H  
HETATM   19  H5  UNL     1       0.532   1.710  -0.060  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.000  -1.780  -0.108  1.00  0.00           H  
HETATM   21  H7  UNL     1      -3.313  -2.266  -0.708  1.00  0.00           H  
HETATM   22  H8  UNL     1      -5.921  -0.489  -0.787  1.00  0.00           H  
HETATM   23  H9  UNL     1      -4.002   1.881  -1.358  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.668   2.374  -0.754  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   15
CONECT    4    5    5   16
CONECT    5    6   17
CONECT    6    7    7   18
CONECT    7    8   19
CONECT    8    9    9   14
CONECT    9   10   20
CONECT   10   11   11   21
CONECT   11   12   13
CONECT   12   22
CONECT   13   14   14   23
CONECT   14   24
END
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SMILES for HMDB0040731 (Avenalumic acid)

OC(=O)\C=C\C=C\C1=CC=C(O)C=C1
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INCHI for HMDB0040731 (Avenalumic acid)

InChI=1S/C11H10O3/c12-10-7-5-9(6-8-10)3-1-2-4-11(13)14/h1-8,12H,(H,13,14)/b3-1+,4-2+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
AvenalumateGenerator
(2E,4E)-5-(4-Hydroxyphenyl)penta-2,4-dienoateHMDB
Chemical FormulaC11H10O3
Average Molecular Weight190.1953
Monoisotopic Molecular Weight190.062994186
IUPAC Name(2E,4E)-5-(4-hydroxyphenyl)penta-2,4-dienoic acid
Traditional Name(2E,4E)-5-(4-hydroxyphenyl)penta-2,4-dienoic acid
CAS Registry Number135754-92-6
SMILES
OC(=O)\C=C\C=C\C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C11H10O3/c12-10-7-5-9(6-8-10)3-1-2-4-11(13)14/h1-8,12H,(H,13,14)/b3-1+,4-2+
InChI KeyCYYTUYSFBHDJRH-ZPUQHVIOSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassStyrenes
Direct ParentStyrenes
Alternative Parents
Substituents
  • Styrene
  • Medium-chain fatty acid
  • Hydroxy fatty acid
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Fatty acid
  • Unsaturated fatty acid
  • Fatty acyl
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility4488 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.19 g/LALOGPS
logP2.68ALOGPS
logP2.36ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)4.3ChemAxon
pKa (Strongest Basic)-5.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity55.36 m³·mol⁻¹ChemAxon
Polarizability19.89 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+140.82930932474
DeepCCS[M-H]-138.43330932474
DeepCCS[M-2H]-172.38730932474
DeepCCS[M+Na]+146.92530932474
AllCCS[M+H]+140.732859911
AllCCS[M+H-H2O]+136.532859911
AllCCS[M+NH4]+144.732859911
AllCCS[M+Na]+145.832859911
AllCCS[M-H]-140.632859911
AllCCS[M+Na-2H]-141.132859911
AllCCS[M+HCOO]-141.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Avenalumic acidOC(=O)\C=C\C=C\C1=CC=C(O)C=C13658.5Standard polar33892256
Avenalumic acidOC(=O)\C=C\C=C\C1=CC=C(O)C=C11849.3Standard non polar33892256
Avenalumic acidOC(=O)\C=C\C=C\C1=CC=C(O)C=C12142.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Avenalumic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)/C=C/C=C/C1=CC=C(O)C=C12156.5Semi standard non polar33892256
Avenalumic acid,1TMS,isomer #2C[Si](C)(C)OC1=CC=C(/C=C/C=C/C(=O)O)C=C12157.7Semi standard non polar33892256
Avenalumic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)/C=C/C=C/C1=CC=C(O[Si](C)(C)C)C=C12210.2Semi standard non polar33892256
Avenalumic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)/C=C/C=C/C1=CC=C(O)C=C12431.9Semi standard non polar33892256
Avenalumic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C=C/C(=O)O)C=C12416.5Semi standard non polar33892256
Avenalumic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)/C=C/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C12687.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Avenalumic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0007-1900000000-052b871382b79ce95a9f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Avenalumic acid GC-MS (2 TMS) - 70eV, Positivesplash10-0301-5192000000-2a4c98c17e49f48527502017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Avenalumic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avenalumic acid 10V, Positive-QTOFsplash10-00di-0900000000-a35a329ebaf13e3854d22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avenalumic acid 20V, Positive-QTOFsplash10-05cs-1900000000-fbcab9f5854a75007ad02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avenalumic acid 40V, Positive-QTOFsplash10-0kdr-9800000000-b8027a3e1a192e32898d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avenalumic acid 10V, Negative-QTOFsplash10-000i-0900000000-99e526fa8bc916d26f282017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avenalumic acid 20V, Negative-QTOFsplash10-007a-0900000000-6182fdefea3eacec9a652017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avenalumic acid 40V, Negative-QTOFsplash10-052f-6900000000-02abc033bf95108285272017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avenalumic acid 10V, Positive-QTOFsplash10-0006-0900000000-ebf187c2a49e693a1d8b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avenalumic acid 20V, Positive-QTOFsplash10-00kb-1900000000-b5c86eeea34bd76fd0bb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avenalumic acid 40V, Positive-QTOFsplash10-004i-9600000000-e284a18b64d42e44ea662021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avenalumic acid 10V, Negative-QTOFsplash10-00dr-0900000000-38291bd44222a2833ef42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avenalumic acid 20V, Negative-QTOFsplash10-000i-0900000000-5ae6e8b429f5fb5b84952021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avenalumic acid 40V, Negative-QTOFsplash10-014i-3900000000-78437e9dde0881ab70192021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020540
KNApSAcK IDC00055260
Chemspider ID10706975
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21951591
PDB IDNot Available
ChEBI ID173912
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1885891
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .