Hmdb loader

Showing metabocard for isochorismate (HMDB0304395)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 09:27:35 UTC
Update Date2021-09-24 09:27:35 UTC
HMDB IDHMDB0304395
Secondary Accession NumbersNone
Metabolite Identification
Common Nameisochorismate
DescriptionIsochorismate, also known as isochorismic acid, belongs to beta hydroxy acids and derivatives class of compounds. Those are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. Isochorismate is soluble (in water) and a weakly acidic compound (based on its pKa). Isochorismate can be found in a number of food items such as cucurbita (gourd), cherry tomato, chinese chestnut, and chinese water chestnut, which makes isochorismate a potential biomarker for the consumption of these food products. Isochorismate may be a unique E.coli metabolite.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304395 (isochorismate)


  Mrv0541 10211212162D          

 18 18  0  0  0  0            999 V2000
   -1.4289    0.0000    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
    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
    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  1  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    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
   -2.8579    0.8250    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
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  2  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
  8 11  1  1  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 10  2  0  0  0  0
 16  5  1  0  0  0  0
  7 16  1  6  0  0  0
  7 17  1  1  0  0  0
  8 18  1  6  0  0  0
M  END
Download

3D MOL for HMDB0304395 (isochorismate)

HMDB0304395
     RDKit          3D
isochorismate
 26 26  0  0  0  0  0  0  0  0999 V2000
    2.1414    1.2014    2.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045    1.4251    1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7504    1.2537    0.4917 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3909    0.0723   -0.2393 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5175   -1.1212    0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4691   -1.9504    0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7716   -1.7192    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0004   -0.6792   -0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3014   -0.4428   -1.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5383    0.5437   -1.9305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3690   -1.3227   -0.9837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9321    0.2894   -0.8535 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7941    0.2771   -2.2784 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1622    1.8364    0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2790    1.9778    0.7976 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0697    2.0815   -1.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0885    1.3185    2.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3122    0.8957    2.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1506    0.0498   -1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5092   -1.3084    1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803   -2.8225    1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5744   -2.4123    0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6923   -1.5816   -0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3203    1.3324   -0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8047   -0.6692   -2.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4718    1.4747   -1.7935 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  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
  4 19  1  6
  5 20  1  0
  6 21  1  0
  7 22  1  0
 11 23  1  0
 12 24  1  1
 13 25  1  0
 16 26  1  0
M  END
Download

3D SDF for HMDB0304395 (isochorismate)


  Mrv0541 10211212162D          

 18 18  0  0  0  0            999 V2000
   -1.4289    0.0000    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
    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
    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  1  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    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
   -2.8579    0.8250    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
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  2  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
  8 11  1  1  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 10  2  0  0  0  0
 16  5  1  0  0  0  0
  7 16  1  6  0  0  0
  7 17  1  1  0  0  0
  8 18  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0304395

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]1(O)C(=CC=C[C@]1([H])OC(=C)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m0/s1

> <INCHI_KEY>
NTGWPRCCOQCMGE-YUMQZZPRSA-N

> <FORMULA>
C10H10O6

> <MOLECULAR_WEIGHT>
226.1828

> <EXACT_MASS>
226.047738052

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
20.366957284349

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S,6S)-5-[(1-carboxyeth-1-en-1-yl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
-0.12549059733333331

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.193366544817536

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3894329236949416

> <JCHEM_PKA_STRONGEST_BASIC>
-3.571763680746476

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
54.31010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isochorismic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304395 (isochorismate)

HMDB0304395
     RDKit          3D
isochorismate
 26 26  0  0  0  0  0  0  0  0999 V2000
    2.1414    1.2014    2.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045    1.4251    1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7504    1.2537    0.4917 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3909    0.0723   -0.2393 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5175   -1.1212    0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4691   -1.9504    0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7716   -1.7192    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0004   -0.6792   -0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3014   -0.4428   -1.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5383    0.5437   -1.9305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3690   -1.3227   -0.9837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9321    0.2894   -0.8535 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7941    0.2771   -2.2784 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1622    1.8364    0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2790    1.9778    0.7976 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0697    2.0815   -1.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0885    1.3185    2.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3122    0.8957    2.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1506    0.0498   -1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5092   -1.3084    1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803   -2.8225    1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5744   -2.4123    0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6923   -1.5816   -0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3203    1.3324   -0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8047   -0.6692   -2.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4718    1.4747   -1.7935 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  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
  4 19  1  6
  5 20  1  0
  6 21  1  0
  7 22  1  0
 11 23  1  0
 12 24  1  1
 13 25  1  0
 16 26  1  0
M  END
Download

PDB for HMDB0304395 (isochorismate)

HEADER    PROTEIN                                 21-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-OCT-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   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       0.000   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   17  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2    3    4                                                       
CONECT    3    2    6                                                       
CONECT    4    2    7                                                       
CONECT    5    1    9   16                                                  
CONECT    6    3    8   10                                                  
CONECT    7    4    8   16   17                                             
CONECT    8    6    7   11   18                                             
CONECT    9    5   12   13                                                  
CONECT   10    6   14   15                                                  
CONECT   11    8                                                            
CONECT   12    9                                                            
CONECT   13    9                                                            
CONECT   14   10                                                            
CONECT   15   10                                                            
CONECT   16    5    7                                                       
CONECT   17    7                                                            
CONECT   18    8                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END
Download

3D PDB for HMDB0304395 (isochorismate)

COMPND    HMDB0304395
HETATM    1  C1  UNL     1       2.141   1.201   2.333  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.004   1.425   1.038  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.750   1.254   0.492  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.391   0.072  -0.239  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.518  -1.121   0.595  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.469  -1.950   0.799  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.772  -1.719   0.189  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.000  -0.679  -0.581  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.301  -0.443  -1.193  1.00  0.00           C  
HETATM   10  O2  UNL     1      -3.538   0.544  -1.931  1.00  0.00           O  
HETATM   11  O3  UNL     1      -4.369  -1.323  -0.984  1.00  0.00           O  
HETATM   12  C9  UNL     1      -0.932   0.289  -0.853  1.00  0.00           C  
HETATM   13  O4  UNL     1      -0.794   0.277  -2.278  1.00  0.00           O  
HETATM   14  C10 UNL     1       3.162   1.836   0.253  1.00  0.00           C  
HETATM   15  O5  UNL     1       4.279   1.978   0.798  1.00  0.00           O  
HETATM   16  O6  UNL     1       3.070   2.081  -1.100  1.00  0.00           O  
HETATM   17  H1  UNL     1       3.089   1.318   2.809  1.00  0.00           H  
HETATM   18  H2  UNL     1       1.312   0.896   2.952  1.00  0.00           H  
HETATM   19  H3  UNL     1       1.151   0.050  -1.091  1.00  0.00           H  
HETATM   20  H4  UNL     1       1.509  -1.308   1.067  1.00  0.00           H  
HETATM   21  H5  UNL     1      -0.280  -2.822   1.443  1.00  0.00           H  
HETATM   22  H6  UNL     1      -2.574  -2.412   0.367  1.00  0.00           H  
HETATM   23  H7  UNL     1      -4.692  -1.582  -0.063  1.00  0.00           H  
HETATM   24  H8  UNL     1      -1.320   1.332  -0.637  1.00  0.00           H  
HETATM   25  H9  UNL     1      -0.805  -0.669  -2.598  1.00  0.00           H  
HETATM   26  H10 UNL     1       3.472   1.475  -1.794  1.00  0.00           H  
CONECT    1    2    2   17   18
CONECT    2    3   14
CONECT    3    4
CONECT    4    5   12   19
CONECT    5    6    6   20
CONECT    6    7   21
CONECT    7    8    8   22
CONECT    8    9   12
CONECT    9   10   10   11
CONECT   11   23
CONECT   12   13   24
CONECT   13   25
CONECT   14   15   15   16
CONECT   16   26
END
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SMILES for HMDB0304395 (isochorismate)

[H][C@]1(O)C(=CC=C[C@]1([H])OC(=C)C(O)=O)C(O)=O
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INCHI for HMDB0304395 (isochorismate)

InChI=1S/C10H10O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
IsochorismateGenerator
5-((1-Carboxyethenyl)oxy)-6-hydroxy-1,3-cyclohexadiene-1-carboxylic acidMeSH
Iso-chorismic acidMeSH
Isochorismic acidKEGG
Chemical FormulaC10H10O6
Average Molecular Weight226.1828
Monoisotopic Molecular Weight226.047738052
IUPAC Name(5S,6S)-5-[(1-carboxyeth-1-en-1-yl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid
Traditional Nameisochorismic acid
CAS Registry NumberNot Available
SMILES
[H][C@]1(O)C(=CC=C[C@]1([H])OC(=C)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C10H10O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m0/s1
InChI KeyNTGWPRCCOQCMGE-YUMQZZPRSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassHydroxy acids and derivatives
Sub ClassBeta hydroxy acids and derivatives
Direct ParentBeta hydroxy acids and derivatives
Alternative Parents
Substituents
  • Beta-hydroxy acid
  • Dicarboxylic acid or derivatives
  • Secondary alcohol
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
  • 5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid (CHEBI:17582 )
Ontology
Physiological effectNot Available
Disposition
Source
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.69ALOGPS
logP-0.13ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)3.39ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area104.06 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity54.31 m³·mol⁻¹ChemAxon
Polarizability20.37 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
AllCCS[M+H]+150.73632859911
AllCCS[M+H-H2O]+147.00532859911
AllCCS[M+Na]+155.232859911
AllCCS[M+NH4]+154.20232859911
AllCCS[M-H]-146.19832859911
AllCCS[M+Na-2H]-146.5132859911
AllCCS[M+HCOO]-146.94132859911
DeepCCS[M+H]+148.89630932474
DeepCCS[M-H]-146.50130932474
DeepCCS[M-2H]-179.42530932474
DeepCCS[M+Na]+154.8330932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - isochorismate 10V, Positive-QTOFsplash10-0a4i-0390000000-442c352acb8b551f31222015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - isochorismate 20V, Positive-QTOFsplash10-0a4r-2930000000-ce3efa1e6faec0da376b2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - isochorismate 40V, Positive-QTOFsplash10-059i-9800000000-340536fab24636b175d42015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - isochorismate 10V, Negative-QTOFsplash10-004i-2790000000-f3ace46a88beae78abf72015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - isochorismate 20V, Negative-QTOFsplash10-0a5i-2920000000-ab6fd49186f9e64db9222015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - isochorismate 40V, Negative-QTOFsplash10-06rl-6900000000-d2314c10e3a03441539f2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - isochorismate 10V, Positive-QTOFsplash10-00dr-0900000000-241fe41a6cb87fa3a7452021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - isochorismate 20V, Positive-QTOFsplash10-0079-0900000000-3ca3dca83527af19b5552021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - isochorismate 40V, Positive-QTOFsplash10-0536-9300000000-f0bcd9ed15657be962ec2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - isochorismate 10V, Negative-QTOFsplash10-053i-1900000000-6d5bafcfd1495f0951c12021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - isochorismate 20V, Negative-QTOFsplash10-08g3-2900000000-24982517f03249357ae92021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - isochorismate 40V, Negative-QTOFsplash10-01pc-4900000000-9d508a5a0ed2c89cc8442021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB030944
KNApSAcK IDC00000734
Chemspider ID164276
KEGG Compound IDC00885
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound189062
PDB IDNot Available
ChEBI ID17582
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 ReferencesNot Available