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Showing metabocard for Dehydrochorismic acid (HMDB0036314)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:26:42 UTC
Update Date2022-03-07 02:54:52 UTC
HMDB IDHMDB0036314
Secondary Accession Numbers
  • HMDB36314
Metabolite Identification
Common NameDehydrochorismic acid
DescriptionDehydrochorismic acid, also known as dehydrochorismate, belongs to the class of organic compounds known as phenoxyacetic acid derivatives. Phenoxyacetic acid derivatives are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative. Based on a literature review very few articles have been published on Dehydrochorismic acid.
Structure
Data?1563862855
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036314 (Dehydrochorismic acid)


  Mrv0541 05061309032D          

 16 16  0  0  0  0            999 V2000
    0.0000    2.4750    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
    1.4289    0.8250    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
   -0.7145    2.0625    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    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    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  1  2  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15 10  1  0  0  0  0
 16  5  1  0  0  0  0
 16  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0036314 (Dehydrochorismic acid)

HMDB0036314
     RDKit          3D
Dehydrochorismic acid
 24 24  0  0  0  0  0  0  0  0999 V2000
   -1.6684   -0.0369   -2.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0314   -0.3939   -1.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2686   -1.3412   -0.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032   -0.9775    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4918    0.2942   -0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7440    0.6707    0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2340    2.0409    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3778    2.3585    0.4706 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4148    2.9389   -0.6141 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5395   -0.2334    0.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0813   -1.5139    1.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8148   -1.8695    0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4038   -3.1625    0.9886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2056    0.1796   -0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9029    1.0383   -1.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6053   -0.1858    0.8646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2570    0.6988   -2.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8005   -0.4518   -2.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1088    1.0278   -0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7647    3.8858   -0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5264    0.1052    1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7338   -2.1935    1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078   -3.4506    0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7736    0.5717    1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  2 14  1  0
 14 15  2  0
 14 16  1  0
 12  4  1  0
  1 17  1  0
  1 18  1  0
  5 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
 13 23  1  0
 16 24  1  0
M  END
Download

3D SDF for HMDB0036314 (Dehydrochorismic acid)


  Mrv0541 05061309032D          

 16 16  0  0  0  0            999 V2000
    0.0000    2.4750    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
    1.4289    0.8250    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
   -0.7145    2.0625    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    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    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  1  2  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15 10  1  0  0  0  0
 16  5  1  0  0  0  0
 16  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036314

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C(=C)OC1=C(O)C=CC(=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,11H,1H2,(H,12,13)(H,14,15)

> <INCHI_KEY>
LKNPFOZIOWXDQS-UHFFFAOYSA-N

> <FORMULA>
C10H8O6

> <MOLECULAR_WEIGHT>
224.1669

> <EXACT_MASS>
224.032087988

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
19.78180135084157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1-carboxyeth-1-en-1-yl)oxy]-4-hydroxybenzoic acid

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
1.1721597023333334

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.16229369958194

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7694217239483665

> <JCHEM_PKA_STRONGEST_BASIC>
-5.236025211115993

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
52.75580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1-carboxyeth-1-en-1-yl)oxy]-4-hydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0036314 (Dehydrochorismic acid)

HMDB0036314
     RDKit          3D
Dehydrochorismic acid
 24 24  0  0  0  0  0  0  0  0999 V2000
   -1.6684   -0.0369   -2.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0314   -0.3939   -1.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2686   -1.3412   -0.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032   -0.9775    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4918    0.2942   -0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7440    0.6707    0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2340    2.0409    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3778    2.3585    0.4706 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4148    2.9389   -0.6141 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5395   -0.2334    0.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0813   -1.5139    1.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8148   -1.8695    0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4038   -3.1625    0.9886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2056    0.1796   -0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9029    1.0383   -1.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6053   -0.1858    0.8646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2570    0.6988   -2.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8005   -0.4518   -2.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1088    1.0278   -0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7647    3.8858   -0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5264    0.1052    1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7338   -2.1935    1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078   -3.4506    0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7736    0.5717    1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  2 14  1  0
 14 15  2  0
 14 16  1  0
 12  4  1  0
  1 17  1  0
  1 18  1  0
  5 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
 13 23  1  0
 16 24  1  0
M  END
Download

PDB for HMDB0036314 (Dehydrochorismic 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   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   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      -2.667   4.620   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  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    3    6                                                       
CONECT    3    2    7                                                       
CONECT    4    6    8                                                       
CONECT    5    1    9   16                                                  
CONECT    6    2    4   10                                                  
CONECT    7    3    8   11                                                  
CONECT    8    4    7   16                                                  
CONECT    9    5   12   13                                                  
CONECT   10    6   14   15                                                  
CONECT   11    7                                                            
CONECT   12    9                                                            
CONECT   13    9                                                            
CONECT   14   10                                                            
CONECT   15   10                                                            
CONECT   16    5    8                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END
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3D PDB for HMDB0036314 (Dehydrochorismic acid)

COMPND    HMDB0036314
HETATM    1  C1  UNL     1      -1.668  -0.037  -2.252  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.031  -0.394  -1.049  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.269  -1.341  -0.384  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.003  -0.977   0.069  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.492   0.294  -0.139  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.744   0.671   0.301  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.234   2.041   0.060  1.00  0.00           C  
HETATM    8  O2  UNL     1       3.378   2.358   0.471  1.00  0.00           O  
HETATM    9  O3  UNL     1       1.415   2.939  -0.614  1.00  0.00           O  
HETATM   10  C7  UNL     1       2.539  -0.233   0.966  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.081  -1.514   1.191  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.815  -1.870   0.738  1.00  0.00           C  
HETATM   13  O4  UNL     1       0.404  -3.163   0.989  1.00  0.00           O  
HETATM   14  C10 UNL     1      -3.206   0.180  -0.408  1.00  0.00           C  
HETATM   15  O5  UNL     1      -3.903   1.038  -1.003  1.00  0.00           O  
HETATM   16  O6  UNL     1      -3.605  -0.186   0.865  1.00  0.00           O  
HETATM   17  H1  UNL     1      -2.257   0.699  -2.774  1.00  0.00           H  
HETATM   18  H2  UNL     1      -0.801  -0.452  -2.743  1.00  0.00           H  
HETATM   19  H3  UNL     1      -0.109   1.028  -0.659  1.00  0.00           H  
HETATM   20  H4  UNL     1       1.765   3.886  -0.745  1.00  0.00           H  
HETATM   21  H5  UNL     1       3.526   0.105   1.299  1.00  0.00           H  
HETATM   22  H6  UNL     1       2.734  -2.193   1.716  1.00  0.00           H  
HETATM   23  H7  UNL     1      -0.508  -3.451   0.673  1.00  0.00           H  
HETATM   24  H8  UNL     1      -3.774   0.572   1.530  1.00  0.00           H  
CONECT    1    2    2   17   18
CONECT    2    3   14
CONECT    3    4
CONECT    4    5    5   12
CONECT    5    6   19
CONECT    6    7   10   10
CONECT    7    8    8    9
CONECT    9   20
CONECT   10   11   21
CONECT   11   12   12   22
CONECT   12   13
CONECT   13   23
CONECT   14   15   15   16
CONECT   16   24
END
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SMILES for HMDB0036314 (Dehydrochorismic acid)

OC(=O)C(=C)OC1=C(O)C=CC(=C1)C(O)=O
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INCHI for HMDB0036314 (Dehydrochorismic acid)

InChI=1S/C10H8O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,11H,1H2,(H,12,13)(H,14,15)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
DehydrochorismateGenerator
3-(1-Carboxyvinyl)benzoic acidHMDB
3-[(1-Carboxyeth-1-en-1-yl)oxy]-4-hydroxybenzoateGenerator
Chemical FormulaC10H8O6
Average Molecular Weight224.1669
Monoisotopic Molecular Weight224.032087988
IUPAC Name3-[(1-carboxyeth-1-en-1-yl)oxy]-4-hydroxybenzoic acid
Traditional Name3-[(1-carboxyeth-1-en-1-yl)oxy]-4-hydroxybenzoic acid
CAS Registry Number81757-66-6
SMILES
OC(=O)C(=C)OC1=C(O)C=CC(=C1)C(O)=O
InChI Identifier
InChI=1S/C10H8O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,11H,1H2,(H,12,13)(H,14,15)
InChI KeyLKNPFOZIOWXDQS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenoxyacetic acid derivatives. Phenoxyacetic acid derivatives are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenoxyacetic acid derivatives
Direct ParentPhenoxyacetic acid derivatives
Alternative Parents
Substituents
  • Phenoxyacetate
  • Hydroxybenzoic acid
  • Benzoic acid or derivatives
  • Benzoic acid
  • Phenoxy compound
  • Benzoyl
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Dicarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organic oxygen compound
  • Organooxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point178 - 181 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility4155 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.37 g/LALOGPS
logP1.65ALOGPS
logP1.17ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)2.77ChemAxon
pKa (Strongest Basic)-5.2ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area104.06 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity52.76 m³·mol⁻¹ChemAxon
Polarizability19.78 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
DarkChem[M+H]+152.17531661259
DarkChem[M-H]-151.60731661259
DeepCCS[M+H]+149.1830932474
DeepCCS[M-H]-146.78430932474
DeepCCS[M-2H]-179.97530932474
DeepCCS[M+Na]+155.22630932474
AllCCS[M+H]+148.132859911
AllCCS[M+H-H2O]+144.232859911
AllCCS[M+NH4]+151.732859911
AllCCS[M+Na]+152.732859911
AllCCS[M-H]-144.532859911
AllCCS[M+Na-2H]-144.732859911
AllCCS[M+HCOO]-145.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.3.68 minutes32390414
Predicted by Siyang on May 30, 202210.2947 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.51 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid140.4 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1104.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid292.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid77.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid166.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid58.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid297.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid301.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)187.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid670.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid258.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1046.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid220.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid257.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate616.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA252.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water347.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Dehydrochorismic acidOC(=O)C(=C)OC1=C(O)C=CC(=C1)C(O)=O3446.8Standard polar33892256
Dehydrochorismic acidOC(=O)C(=C)OC1=C(O)C=CC(=C1)C(O)=O1934.6Standard non polar33892256
Dehydrochorismic acidOC(=O)C(=C)OC1=C(O)C=CC(=C1)C(O)=O2034.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Dehydrochorismic acid,1TMS,isomer #1C=C(OC1=CC(C(=O)O)=CC=C1O)C(=O)O[Si](C)(C)C2028.9Semi standard non polar33892256
Dehydrochorismic acid,1TMS,isomer #2C=C(OC1=CC(C(=O)O)=CC=C1O[Si](C)(C)C)C(=O)O2065.7Semi standard non polar33892256
Dehydrochorismic acid,1TMS,isomer #3C=C(OC1=CC(C(=O)O[Si](C)(C)C)=CC=C1O)C(=O)O2011.0Semi standard non polar33892256
Dehydrochorismic acid,2TMS,isomer #1C=C(OC1=CC(C(=O)O[Si](C)(C)C)=CC=C1O)C(=O)O[Si](C)(C)C2056.7Semi standard non polar33892256
Dehydrochorismic acid,2TMS,isomer #2C=C(OC1=CC(C(=O)O)=CC=C1O[Si](C)(C)C)C(=O)O[Si](C)(C)C2078.7Semi standard non polar33892256
Dehydrochorismic acid,2TMS,isomer #3C=C(OC1=CC(C(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C)C(=O)O2084.9Semi standard non polar33892256
Dehydrochorismic acid,3TMS,isomer #1C=C(OC1=CC(C(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C)C(=O)O[Si](C)(C)C2140.7Semi standard non polar33892256
Dehydrochorismic acid,1TBDMS,isomer #1C=C(OC1=CC(C(=O)O)=CC=C1O)C(=O)O[Si](C)(C)C(C)(C)C2281.3Semi standard non polar33892256
Dehydrochorismic acid,1TBDMS,isomer #2C=C(OC1=CC(C(=O)O)=CC=C1O[Si](C)(C)C(C)(C)C)C(=O)O2292.3Semi standard non polar33892256
Dehydrochorismic acid,1TBDMS,isomer #3C=C(OC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O)C(=O)O2270.5Semi standard non polar33892256
Dehydrochorismic acid,2TBDMS,isomer #1C=C(OC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O)C(=O)O[Si](C)(C)C(C)(C)C2537.5Semi standard non polar33892256
Dehydrochorismic acid,2TBDMS,isomer #2C=C(OC1=CC(C(=O)O)=CC=C1O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2563.8Semi standard non polar33892256
Dehydrochorismic acid,2TBDMS,isomer #3C=C(OC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C)C(=O)O2553.1Semi standard non polar33892256
Dehydrochorismic acid,3TBDMS,isomer #1C=C(OC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2773.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dehydrochorismic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ufr-2910000000-278cfd020cf0511664df2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dehydrochorismic acid GC-MS (3 TMS) - 70eV, Positivesplash10-0100-4149200000-13f1795f9767b2afb8122017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dehydrochorismic 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 - Dehydrochorismic acid 10V, Positive-QTOFsplash10-056r-0390000000-8d27fa8edc707b6cbfb92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrochorismic acid 20V, Positive-QTOFsplash10-0a6r-2920000000-b98aafd1a7f137b724062016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrochorismic acid 40V, Positive-QTOFsplash10-0a4r-3900000000-6737ba939f60ce30af062016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrochorismic acid 10V, Negative-QTOFsplash10-00di-0590000000-aedf1174f447795ced8a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrochorismic acid 20V, Negative-QTOFsplash10-0kk9-0920000000-4d2bc1c356e6e05c98e62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrochorismic acid 40V, Negative-QTOFsplash10-0a4i-1900000000-e9be77b8a919886f09452016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrochorismic acid 10V, Negative-QTOFsplash10-0fbi-0900000000-73a5175243a04d5f0d952021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrochorismic acid 20V, Negative-QTOFsplash10-053i-0900000000-fd62d586c0e15b9b52702021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrochorismic acid 40V, Negative-QTOFsplash10-0ap0-2900000000-97eeeaf64bec0908591f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrochorismic acid 10V, Positive-QTOFsplash10-004i-0960000000-44273673322802db0d222021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrochorismic acid 20V, Positive-QTOFsplash10-0550-0900000000-217935a7b113b54fbf642021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrochorismic acid 40V, Positive-QTOFsplash10-052b-9500000000-02c6b3a4b0d73f23a2852021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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 IDFDB015183
KNApSAcK IDC00054406
Chemspider ID8096552
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9920917
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1854541
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.. .