Hmdb loader

Showing metabocard for 5-Hydroxyferulic acid (HMDB0035484)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:28:54 UTC
Update Date2023-02-21 17:24:49 UTC
HMDB IDHMDB0035484
Secondary Accession Numbers
  • HMDB35484
Metabolite Identification
Common Name5-Hydroxyferulic acid
Description5-Hydroxyferulic acid (CAS: 1782-55-4), also known as 3-(3,4-dihydroxy-5-methoxy)-2-propenoic acid, belongs to the class of organic compounds known as hydroxycinnamic acids. Hydroxycinnamic acids are compounds containing a cinnamic acid where the benzene ring is hydroxylated. Outside of the human body, 5-hydroxyferulic acid has been detected, but not quantified in, several different foods, such as common salsifies, napa cabbages, sparkleberries, nectarines, and Chinese chestnuts. This could make 5-hydroxyferulic acid a potential biomarker for the consumption of these foods. 5-Hydroxyferulic acid is found in green vegetables. 5-Hydroxyferulic acid is isolated from bamboo (Phyllostachys edulis).
Structure
Data?1677000289
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035484 (5-Hydroxyferulic acid)


  Mrv1652306252022062D          

 15 15  0  0  0  0            999 V2000
10000.732310000.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.447010000.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.161810000.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.876610000.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.161810001.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.878910000.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3081 9998.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.163310000.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8789 9999.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.021210000.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.306710000.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.592210000.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5922 9999.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3066 9999.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0212 9999.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  6  8  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  1 10  1  0  0  0  0
 12  6  1  0  0  0  0
 14  7  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0035484 (5-Hydroxyferulic acid)

HMDB0035484
     RDKit          3D
5-Hydroxyferulic acid
 25 25  0  0  0  0  0  0  0  0999 V2000
   -2.5847   -2.6333    0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7951   -1.2493    0.1427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7903   -0.3155    0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4926   -0.7260    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    0.1841   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9296   -0.2745   -0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9314    0.5635   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829   -0.0171   -0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2483    0.7849   -0.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4895   -1.3826   -0.3754 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2011    1.5055    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1260    1.9511    0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820    3.2974    0.2232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1329    1.0395    0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4472    1.4187    0.2941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7214   -2.9244    0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4595   -3.2217    0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2777   -2.8803   -0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2359   -1.7795   -0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1202   -1.3360   -0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8216    1.6396   -0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805   -1.9478   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9529    2.2917    0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3075    3.6540    0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7526    2.3579    0.3528 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
  8 10  1  0
  5 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14  3  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
 10 22  1  0
 11 23  1  0
 13 24  1  0
 15 25  1  0
M  END
Download

3D SDF for HMDB0035484 (5-Hydroxyferulic acid)


  Mrv1652306252022062D          

 15 15  0  0  0  0            999 V2000
10000.732310000.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.447010000.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.161810000.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.876610000.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.161810001.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.878910000.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3081 9998.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.163310000.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8789 9999.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.021210000.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.306710000.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.592210000.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5922 9999.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3066 9999.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0212 9999.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  6  8  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  1 10  1  0  0  0  0
 12  6  1  0  0  0  0
 14  7  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035484

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O5/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,11,14H,1H3,(H,12,13)/b3-2+

> <INCHI_KEY>
YFXWTVLDSKSYLW-NSCUHMNNSA-N

> <FORMULA>
C10H10O5

> <MOLECULAR_WEIGHT>
210.1834

> <EXACT_MASS>
210.05282343

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
20.3073824718925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoic acid

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
1.3712843509999997

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.475772885152583

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4917257215851008

> <JCHEM_PKA_STRONGEST_BASIC>
-4.905509329842341

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
53.48490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxyferulate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0035484 (5-Hydroxyferulic acid)

HMDB0035484
     RDKit          3D
5-Hydroxyferulic acid
 25 25  0  0  0  0  0  0  0  0999 V2000
   -2.5847   -2.6333    0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7951   -1.2493    0.1427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7903   -0.3155    0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4926   -0.7260    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    0.1841   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9296   -0.2745   -0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9314    0.5635   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829   -0.0171   -0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2483    0.7849   -0.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4895   -1.3826   -0.3754 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2011    1.5055    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1260    1.9511    0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820    3.2974    0.2232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1329    1.0395    0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4472    1.4187    0.2941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7214   -2.9244    0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4595   -3.2217    0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2777   -2.8803   -0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2359   -1.7795   -0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1202   -1.3360   -0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8216    1.6396   -0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805   -1.9478   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9529    2.2917    0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3075    3.6540    0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7526    2.3579    0.3528 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
  8 10  1  0
  5 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14  3  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
 10 22  1  0
 11 23  1  0
 13 24  1  0
 15 25  1  0
M  END
Download

PDB for HMDB0035484 (5-Hydroxyferulic acid)

HEADER    PROTEIN                                 25-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-JUN-20         0                                  
HETATM    1  C   UNK     0    8668.0348668.205   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8669.3688667.436   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8670.7028668.205   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8672.0368667.436   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8670.7028669.743   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8662.7078668.205   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    8665.3758663.591   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0    8661.3718667.436   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0    8662.7078665.129   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0    8666.7068667.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8665.3738668.207   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8664.0398667.437   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8664.0398665.897   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8665.3728665.127   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8666.7068665.897   0.000  0.00  0.00           C+0
CONECT    1    2   10                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    8   12                                                       
CONECT    7   14                                                            
CONECT    8    6                                                            
CONECT    9   13                                                            
CONECT   10   11   15    1                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13    6                                                  
CONECT   13   12   14    9                                                  
CONECT   14   13   15    7                                                  
CONECT   15   14   10                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END
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3D PDB for HMDB0035484 (5-Hydroxyferulic acid)

COMPND    HMDB0035484
HETATM    1  C1  UNL     1      -2.585  -2.633   0.073  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.795  -1.249   0.143  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.790  -0.316   0.109  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.493  -0.726   0.001  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.548   0.184  -0.036  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.930  -0.274  -0.151  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.931   0.564  -0.189  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.283  -0.017  -0.307  1.00  0.00           C  
HETATM    9  O2  UNL     1       5.248   0.785  -0.343  1.00  0.00           O  
HETATM   10  O3  UNL     1       4.489  -1.383  -0.375  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.201   1.505   0.041  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.126   1.951   0.152  1.00  0.00           C  
HETATM   13  O4  UNL     1      -1.382   3.297   0.223  1.00  0.00           O  
HETATM   14  C10 UNL     1      -2.133   1.039   0.187  1.00  0.00           C  
HETATM   15  O5  UNL     1      -3.447   1.419   0.294  1.00  0.00           O  
HETATM   16  H1  UNL     1      -1.721  -2.924   0.739  1.00  0.00           H  
HETATM   17  H2  UNL     1      -3.460  -3.222   0.411  1.00  0.00           H  
HETATM   18  H3  UNL     1      -2.278  -2.880  -0.962  1.00  0.00           H  
HETATM   19  H4  UNL     1      -0.236  -1.779  -0.059  1.00  0.00           H  
HETATM   20  H5  UNL     1       2.120  -1.336  -0.207  1.00  0.00           H  
HETATM   21  H6  UNL     1       2.822   1.640  -0.138  1.00  0.00           H  
HETATM   22  H7  UNL     1       3.981  -1.948  -1.040  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.953   2.292   0.019  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.308   3.654   0.302  1.00  0.00           H  
HETATM   25  H10 UNL     1      -3.753   2.358   0.353  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3
CONECT    3    4    4   14
CONECT    4    5   19
CONECT    5    6   11   11
CONECT    6    7    7   20
CONECT    7    8   21
CONECT    8    9    9   10
CONECT   10   22
CONECT   11   12   23
CONECT   12   13   14   14
CONECT   13   24
CONECT   14   15
CONECT   15   25
END
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SMILES for HMDB0035484 (5-Hydroxyferulic acid)

COC1=C(O)C(O)=CC(\C=C\C(O)=O)=C1
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INCHI for HMDB0035484 (5-Hydroxyferulic acid)

InChI=1S/C10H10O5/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,11,14H,1H3,(H,12,13)/b3-2+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2E)-3-(3,4-Dihydroxy-5-methoxyphenyl)-2-propenoic acidChEBI
3-Methoxy-4,5-dihydroxy-trans-cinnamic acidChEBI
trans-5-Hydroxyferulic acidChEBI
(2E)-3-(3,4-Dihydroxy-5-methoxyphenyl)-2-propenoateGenerator
3-Methoxy-4,5-dihydroxy-trans-cinnamateGenerator
trans-5-HydroxyferulateGenerator
5-HydroxyferulateGenerator
3,4-Dihydroxy-5-methoxycinnamoic acidHMDB
3-(3,4-Dihydroxy-5-methoxy)-2-propenoic acid, 9ciHMDB
3-(3,4-Dihydroxy-5-methoxyphenyl)-2-propenoic acidHMDB
3-Methoxycaffeic acidHMDB
5-Hydroxyferulic acidHMDB
HFLHMDB
5-Hydroxyferulate methyl esterGenerator
3-(3,4-Dihydroxy-5-methoxy)-2-propenoateGenerator
3,4-Dihydroxy-5-methoxycinnamic acidHMDB
E-5-Hydroxyferulic acidHMDB
3-(3,4-Dihydroxy-5-methoxy)-2-propenoic acidHMDB
Chemical FormulaC10H10O5
Average Molecular Weight210.1834
Monoisotopic Molecular Weight210.05282343
IUPAC Name(2E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoic acid
Traditional Name5-hydroxyferulate
CAS Registry Number110642-42-7
SMILES
COC1=C(O)C(O)=CC(\C=C\C(O)=O)=C1
InChI Identifier
InChI=1S/C10H10O5/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,11,14H,1H3,(H,12,13)/b3-2+
InChI KeyYFXWTVLDSKSYLW-NSCUHMNNSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxycinnamic acids. Hydroxycinnamic acids are compounds containing an cinnamic acid where the benzene ring is hydroxylated.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamic acids and derivatives
Sub ClassHydroxycinnamic acids and derivatives
Direct ParentHydroxycinnamic acids
Alternative Parents
Substituents
  • Cinnamic acid
  • Hydroxycinnamic acid
  • Coumaric acid or derivatives
  • Methoxyphenol
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Styrene
  • Phenol ether
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Ether
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point182 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.04 g/LALOGPS
logP1.41ALOGPS
logP1.37ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)3.49ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.99 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity53.48 m³·mol⁻¹ChemAxon
Polarizability20.31 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]+151.73830932474
DeepCCS[M-H]-149.3830932474
DeepCCS[M-2H]-182.26630932474
DeepCCS[M+Na]+157.83130932474
AllCCS[M+H]+145.832859911
AllCCS[M+H-H2O]+141.732859911
AllCCS[M+NH4]+149.532859911
AllCCS[M+Na]+150.632859911
AllCCS[M-H]-143.132859911
AllCCS[M+Na-2H]-143.632859911
AllCCS[M+HCOO]-144.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-Hydroxyferulic acidCOC1=C(O)C(O)=CC(\C=C\C(O)=O)=C13823.9Standard polar33892256
5-Hydroxyferulic acidCOC1=C(O)C(O)=CC(\C=C\C(O)=O)=C12048.3Standard non polar33892256
5-Hydroxyferulic acidCOC1=C(O)C(O)=CC(\C=C\C(O)=O)=C12081.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5-Hydroxyferulic acid,1TMS,isomer #1COC1=CC(/C=C/C(=O)O)=CC(O)=C1O[Si](C)(C)C2170.5Semi standard non polar33892256
5-Hydroxyferulic acid,1TMS,isomer #2COC1=CC(/C=C/C(=O)O)=CC(O[Si](C)(C)C)=C1O2208.9Semi standard non polar33892256
5-Hydroxyferulic acid,1TMS,isomer #3COC1=CC(/C=C/C(=O)O[Si](C)(C)C)=CC(O)=C1O2265.0Semi standard non polar33892256
5-Hydroxyferulic acid,2TMS,isomer #1COC1=CC(/C=C/C(=O)O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C2187.8Semi standard non polar33892256
5-Hydroxyferulic acid,2TMS,isomer #2COC1=CC(/C=C/C(=O)O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C2207.9Semi standard non polar33892256
5-Hydroxyferulic acid,2TMS,isomer #3COC1=CC(/C=C/C(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O2241.3Semi standard non polar33892256
5-Hydroxyferulic acid,3TMS,isomer #1COC1=CC(/C=C/C(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C2212.4Semi standard non polar33892256
5-Hydroxyferulic acid,1TBDMS,isomer #1COC1=CC(/C=C/C(=O)O)=CC(O)=C1O[Si](C)(C)C(C)(C)C2453.5Semi standard non polar33892256
5-Hydroxyferulic acid,1TBDMS,isomer #2COC1=CC(/C=C/C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C1O2486.8Semi standard non polar33892256
5-Hydroxyferulic acid,1TBDMS,isomer #3COC1=CC(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C1O2546.3Semi standard non polar33892256
5-Hydroxyferulic acid,2TBDMS,isomer #1COC1=CC(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C2733.8Semi standard non polar33892256
5-Hydroxyferulic acid,2TBDMS,isomer #2COC1=CC(/C=C/C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C2758.9Semi standard non polar33892256
5-Hydroxyferulic acid,2TBDMS,isomer #3COC1=CC(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O2762.3Semi standard non polar33892256
5-Hydroxyferulic acid,3TBDMS,isomer #1COC1=CC(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C2971.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxyferulic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dl-0910000000-edb7cb180844171b184b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxyferulic acid GC-MS (3 TMS) - 70eV, Positivesplash10-03di-6039700000-818fd1c6815f0b1bf5f02017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxyferulic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxyferulic 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 - 5-Hydroxyferulic acid 10V, Positive-QTOFsplash10-03dl-0970000000-6f1608973608646a68152016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxyferulic acid 20V, Positive-QTOFsplash10-02tc-1910000000-99bedde5d4b95d2a72ea2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxyferulic acid 40V, Positive-QTOFsplash10-0a4s-3900000000-db5c30fefbe69f4bf23a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxyferulic acid 10V, Negative-QTOFsplash10-0a4i-0290000000-25c9e8b31be5cda288402016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxyferulic acid 20V, Negative-QTOFsplash10-0a4i-0950000000-6b6628733be09dd12dec2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxyferulic acid 40V, Negative-QTOFsplash10-000g-2900000000-426d3db7318485c7e9162016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxyferulic acid 10V, Negative-QTOFsplash10-0aor-0690000000-3d076d9d2c8322ea32d82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxyferulic acid 20V, Negative-QTOFsplash10-00ls-0900000000-075ce6e6c6eb242ff7c22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxyferulic acid 40V, Negative-QTOFsplash10-052b-3920000000-b91d58bedeef6007bb242021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxyferulic acid 10V, Positive-QTOFsplash10-01ox-0910000000-198b07c641d6eb666e072021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxyferulic acid 20V, Positive-QTOFsplash10-0296-0910000000-229335782ae991df22032021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxyferulic acid 40V, Positive-QTOFsplash10-0gbc-9600000000-365cec17f27513fd80432021-09-24Wishart 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
  • Cytoplasm
  • Extracellular
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 IDFDB014170
KNApSAcK IDC00007336
Chemspider ID394087
KEGG Compound IDC05619
BioCyc ID5-HYDROXY-FERULIC-ACID
BiGG IDNot Available
Wikipedia Link5-Hydroxyferulic acid
METLIN IDNot Available
PubChem Compound446834
PDB IDNot Available
ChEBI ID2069
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .