Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 18:42:27 UTC

Update Date

2021-09-23 18:42:27 UTC

HMDB ID

HMDB0302558

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Valencic acid

Description

Valencic acid, also known as valencate, is a member of the class of compounds known as benzoic acids. Benzoic acids are organic Compounds containing a benzene ring which bears at least one carboxyl group. Valencic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Valencic acid can be found in sweet orange, which makes valencic acid a potential biomarker for the consumption of this food product.

Structure

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

HMDB0302558
     RDKit          3D
Valencic acid
 29 29  0  0  0  0  0  0  0  0999 V2000
   -3.4920    1.7199   -1.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0617    0.7085   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0123   -0.2158    0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584    0.6422    0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3763   -0.3655    1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4544   -1.2617    0.8057 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8267   -0.9251    0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771    0.3337    0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6758    0.5424    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4092   -0.5090   -0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7883   -0.3065   -0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4768   -1.2538   -1.2712 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3965    0.9393   -0.7408 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575   -1.7659   -0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5852   -1.9901   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8238    2.6637   -0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6105    1.9281   -1.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2770    1.2267   -1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0048   -0.0603    0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1349   -0.0681    1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7874   -1.2916    0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0861    1.3337   -0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0126    0.2190    2.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2920   -0.8928    1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8056    1.1536    0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335    1.5214    0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2219    1.5307    0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4665   -2.5816   -0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1633   -2.9749   -0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  2  0
 15  7  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  8 25  1  0
  9 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
M  END

  Mrv0541 02241223412D          

 15 15  0  0  0  0            999 V2000
    1.4034   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034   -0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428   -1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4860   -0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4860   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428   -1.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898   -0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466    1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8898   -0.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466    1.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302558

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCOC1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O3/c1-9(2)7-8-15-11-5-3-10(4-6-11)12(13)14/h3-7H,8H2,1-2H3,(H,13,14)

> <INCHI_KEY>
KLZJDQVTNOMAKU-UHFFFAOYSA-N

> <FORMULA>
C12H14O3

> <MOLECULAR_WEIGHT>
206.2378

> <EXACT_MASS>
206.094294314

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.29457064993312

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(3-methylbut-2-en-1-yl)oxy]benzoic acid

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.834403548000001

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.357170627380259

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8807182773609386

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
58.8956

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(3-methylbut-2-en-1-yl)oxy]benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302558
     RDKit          3D
Valencic acid
 29 29  0  0  0  0  0  0  0  0999 V2000
   -3.4920    1.7199   -1.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0617    0.7085   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0123   -0.2158    0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584    0.6422    0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3763   -0.3655    1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4544   -1.2617    0.8057 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8267   -0.9251    0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771    0.3337    0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6758    0.5424    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4092   -0.5090   -0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7883   -0.3065   -0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4768   -1.2538   -1.2712 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3965    0.9393   -0.7408 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575   -1.7659   -0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5852   -1.9901   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8238    2.6637   -0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6105    1.9281   -1.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2770    1.2267   -1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0048   -0.0603    0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1349   -0.0681    1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7874   -1.2916    0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0861    1.3337   -0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0126    0.2190    2.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2920   -0.8928    1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8056    1.1536    0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335    1.5214    0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2219    1.5307    0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4665   -2.5816   -0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1633   -2.9749   -0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  2  0
 15  7  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  8 25  1  0
  9 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  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       2.620  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.620  -0.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.387   0.769   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.001  -0.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.001  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.387  -2.311   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.774  -0.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.774  -1.540   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.387  -2.311   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.394  -0.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.007   0.769   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.007   2.311   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.394  -0.001   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.007   0.769   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.007   2.311   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    1    5                                                       
CONECT    7    8   11                                                       
CONECT    8    7    9                                                       
CONECT    9    5    8                                                       
CONECT   10   11                                                            
CONECT   11    7   10   12                                                  
CONECT   12   11                                                            
CONECT   13   14                                                            
CONECT   14    2   13   15                                                  
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0302558
HETATM    1  C1  UNL     1      -3.492   1.720  -1.116  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.062   0.708  -0.087  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.012  -0.216   0.546  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.758   0.642   0.271  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.376  -0.365   1.286  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.454  -1.262   0.806  1.00  0.00           O  
HETATM    7  C6  UNL     1       0.827  -0.925   0.439  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.377   0.334   0.535  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.676   0.542   0.126  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.409  -0.509  -0.373  1.00  0.00           C  
HETATM   11  C10 UNL     1       4.788  -0.307  -0.812  1.00  0.00           C  
HETATM   12  O2  UNL     1       5.477  -1.254  -1.271  1.00  0.00           O  
HETATM   13  O3  UNL     1       5.397   0.939  -0.741  1.00  0.00           O  
HETATM   14  C11 UNL     1       2.858  -1.766  -0.467  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.585  -1.990  -0.072  1.00  0.00           C  
HETATM   16  H1  UNL     1      -3.824   2.664  -0.650  1.00  0.00           H  
HETATM   17  H2  UNL     1      -2.611   1.928  -1.742  1.00  0.00           H  
HETATM   18  H3  UNL     1      -4.277   1.227  -1.715  1.00  0.00           H  
HETATM   19  H4  UNL     1      -5.005  -0.060   0.026  1.00  0.00           H  
HETATM   20  H5  UNL     1      -4.135  -0.068   1.646  1.00  0.00           H  
HETATM   21  H6  UNL     1      -3.787  -1.292   0.371  1.00  0.00           H  
HETATM   22  H7  UNL     1      -1.086   1.334  -0.220  1.00  0.00           H  
HETATM   23  H8  UNL     1      -1.013   0.219   2.175  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.292  -0.893   1.667  1.00  0.00           H  
HETATM   25  H10 UNL     1       0.806   1.154   0.952  1.00  0.00           H  
HETATM   26  H11 UNL     1       3.134   1.521   0.189  1.00  0.00           H  
HETATM   27  H12 UNL     1       5.222   1.531   0.037  1.00  0.00           H  
HETATM   28  H13 UNL     1       3.467  -2.582  -0.868  1.00  0.00           H  
HETATM   29  H14 UNL     1       1.163  -2.975  -0.149  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    4    4
CONECT    3   19   20   21
CONECT    4    5   22
CONECT    5    6   23   24
CONECT    6    7
CONECT    7    8    8   15
CONECT    8    9   25
CONECT    9   10   10   26
CONECT   10   11   14
CONECT   11   12   12   13
CONECT   13   27
CONECT   14   15   15   28
CONECT   15   29
END

HMDB0302558
     RDKit          3D
Valencic acid
 29 29  0  0  0  0  0  0  0  0999 V2000
   -3.4920    1.7199   -1.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0617    0.7085   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0123   -0.2158    0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584    0.6422    0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3763   -0.3655    1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4544   -1.2617    0.8057 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8267   -0.9251    0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771    0.3337    0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6758    0.5424    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4092   -0.5090   -0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7883   -0.3065   -0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4768   -1.2538   -1.2712 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3965    0.9393   -0.7408 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575   -1.7659   -0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5852   -1.9901   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8238    2.6637   -0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6105    1.9281   -1.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2770    1.2267   -1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0048   -0.0603    0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1349   -0.0681    1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7874   -1.2916    0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0861    1.3337   -0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0126    0.2190    2.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2920   -0.8928    1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8056    1.1536    0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335    1.5214    0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2219    1.5307    0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4665   -2.5816   -0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1633   -2.9749   -0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  2  0
 15  7  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  8 25  1  0
  9 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(3-Methylbut-2-enoxy)benzoate	Generator
Valencate	Generator

Chemical Formula

C₁₂H₁₄O₃

Average Molecular Weight

206.2378

Monoisotopic Molecular Weight

206.094294314

IUPAC Name

4-[(3-methylbut-2-en-1-yl)oxy]benzoic acid

Traditional Name

4-[(3-methylbut-2-en-1-yl)oxy]benzoic acid

CAS Registry Number

Not Available

SMILES

CC(C)=CCOC1=CC=C(C=C1)C(O)=O

InChI Identifier

InChI=1S/C12H14O3/c1-9(2)7-8-15-11-5-3-10(4-6-11)12(13)14/h3-7H,8H2,1-2H3,(H,13,14)

InChI Key

KLZJDQVTNOMAKU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acids

Alternative Parents

Substituents

Benzoic acid
Phenoxy compound
Phenol ether
Benzoyl
Alkyl aryl ether
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302558)

Food

Fruit

Citrus

Sweet orange (FooDB: FOOD00057)

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	2.87	ALOGPS
logP	2.83	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	4.36	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	58.9 m³·mol⁻¹	ChemAxon
Polarizability	22.29 Å³	ChemAxon
Number of Rings	1	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
AllCCS	[M+H]+	145.092	32859911
AllCCS	[M+H-H2O]+	141.163	32859911
AllCCS	[M+Na]+	149.798	32859911
AllCCS	[M+NH4]+	148.746	32859911
AllCCS	[M-H]-	148.527	32859911
AllCCS	[M+Na-2H]-	148.96	32859911
AllCCS	[M+HCOO]-	149.527	32859911
DeepCCS	[M+H]+	144.18	30932474
DeepCCS	[M-H]-	140.822	30932474
DeepCCS	[M-2H]-	177.776	30932474
DeepCCS	[M+Na]+	153.314	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valencic acid 10V, Positive-QTOF	splash10-0a4r-1950000000-a1a7ee4d920c1ea25a84	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valencic acid 20V, Positive-QTOF	splash10-014r-7910000000-a9870c86b7e42b21557e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valencic acid 40V, Positive-QTOF	splash10-0gb9-9300000000-dd6ced8cde4410168ae5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valencic acid 10V, Negative-QTOF	splash10-0a4i-0890000000-6566ae1211d07d931163	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valencic acid 20V, Negative-QTOF	splash10-01pc-3910000000-b8ab3521b746707ddb3a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valencic acid 40V, Negative-QTOF	splash10-0006-9500000000-fb44e7f459a4cd24e15a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valencic acid 10V, Positive-QTOF	splash10-0a4r-3970000000-9a1624975f21334f9b62	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valencic acid 20V, Positive-QTOF	splash10-014i-9400000000-ad26bd14456d1f212db3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valencic acid 40V, Positive-QTOF	splash10-00kf-9200000000-9552b36c5b71b1cb1b3e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valencic acid 10V, Negative-QTOF	splash10-000l-7900000000-74087239081fde0a06aa	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valencic acid 20V, Negative-QTOF	splash10-0006-9100000000-4a0f223e0585002b63d6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valencic acid 40V, Negative-QTOF	splash10-0a4l-6900000000-2434a06abe5d1d7d3e4e	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB005148

KNApSAcK ID

C00040614

Chemspider ID

234797

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

267137

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 Valencic acid (HMDB0302558)

MOL for HMDB0302558 (Valencic acid)

3D MOL for HMDB0302558 (Valencic acid)

3D SDF for HMDB0302558 (Valencic acid)

3D-SDF for HMDB0302558 (Valencic acid)

PDB for HMDB0302558 (Valencic acid)

3D PDB for HMDB0302558 (Valencic acid)

SMILES for HMDB0302558 (Valencic acid)

INCHI for HMDB0302558 (Valencic acid)

Structure for HMDB0302558 (Valencic acid)

3D Structure for HMDB0302558 (Valencic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra