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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:46:42 UTC

Update Date

2022-03-07 02:54:59 UTC

HMDB ID

HMDB0036617

Secondary Accession Numbers

HMDB36617

Metabolite Identification

Common Name

(+)-Chebulic acid

Description

(+)-Chebulic acid belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups (+)-Chebulic acid has been detected, but not quantified in, fruits. This could make (+)-chebulic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (+)-Chebulic acid.

Structure

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

HMDB0036617
     RDKit          3D
(+)-Chebulic acid
 37 38  0  0  0  0  0  0  0  0999 V2000
   -2.7514   -3.5499   -0.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4717   -2.4400    0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0713   -2.1694    1.5460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5611   -1.4946   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142   -0.1673    0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7753    0.4230    0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1542    1.0569   -0.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6867    0.3381    1.5117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3814    0.6304   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0143    0.1144   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193    0.7601   -1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.2774   -1.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847   -0.8031   -0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8696   -1.2848   -0.8425 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7836   -1.4477    0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2845   -2.5472    0.9949 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4955   -0.9637    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287   -1.6244    1.4322 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248    2.0271   -1.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1525    2.5911   -2.6058 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1707    2.5280   -1.3453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552    2.0867    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3602    2.9129    0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8690    2.8047    1.5408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9373    3.8696   -0.4405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0690   -2.3701    1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191   -1.8700   -0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1165   -1.2154   -1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522   -0.4970    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475    0.4214    2.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6734    0.5236   -1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7187    0.8114   -2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4558   -0.8263   -1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8201   -3.0832    1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9623   -2.3985    1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6640    2.2802    0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3074    4.2956   -1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 11 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22  9  1  0
 17 10  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  8 30  1  0
  9 31  1  0
 12 32  1  0
 14 33  1  0
 16 34  1  0
 18 35  1  0
 22 36  1  0
 25 37  1  0
M  END


  Mrv0541 05061309142D          

 25 26  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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   -1.6500    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
    1.4289    0.8250    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
    2.1434    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   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8079   -1.9912    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    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
 10  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12  3  1  0  0  0  0
 13 11  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  2  0  0  0  0
 17  6  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 12  2  0  0  0  0
 21 12  1  0  0  0  0
 22 13  2  0  0  0  0
 23 13  1  0  0  0  0
 24 14  2  0  0  0  0
 25 11  1  0  0  0  0
 25 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036617

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CC(C1C(OC(=O)C2=CC(O)=C(O)C(O)=C12)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O11/c15-5-1-4-7(10(19)9(5)18)8(3(12(20)21)2-6(16)17)11(13(22)23)25-14(4)24/h1,3,8,11,15,18-19H,2H2,(H,16,17)(H,20,21)(H,22,23)

> <INCHI_KEY>
COZMWVAACFYLBI-UHFFFAOYSA-N

> <FORMULA>
C14H12O11

> <MOLECULAR_WEIGHT>
356.2385

> <EXACT_MASS>
356.037961226

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
29.961123034952127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-carboxy-5,6,7-trihydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-4-yl)butanedioic acid

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
-0.247532178

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.2313606066385314

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.493027697600056

> <JCHEM_PKA_STRONGEST_BASIC>
-6.051153350838686

> <JCHEM_POLAR_SURFACE_AREA>
198.88999999999996

> <JCHEM_REFRACTIVITY>
74.7444

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chebulic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036617
     RDKit          3D
(+)-Chebulic acid
 37 38  0  0  0  0  0  0  0  0999 V2000
   -2.7514   -3.5499   -0.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4717   -2.4400    0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0713   -2.1694    1.5460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5611   -1.4946   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142   -0.1673    0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7753    0.4230    0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1542    1.0569   -0.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6867    0.3381    1.5117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3814    0.6304   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0143    0.1144   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193    0.7601   -1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.2774   -1.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847   -0.8031   -0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8696   -1.2848   -0.8425 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7836   -1.4477    0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2845   -2.5472    0.9949 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4955   -0.9637    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287   -1.6244    1.4322 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248    2.0271   -1.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1525    2.5911   -2.6058 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1707    2.5280   -1.3453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552    2.0867    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3602    2.9129    0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8690    2.8047    1.5408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9373    3.8696   -0.4405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0690   -2.3701    1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191   -1.8700   -0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1165   -1.2154   -1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522   -0.4970    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475    0.4214    2.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6734    0.5236   -1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7187    0.8114   -2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4558   -0.8263   -1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8201   -3.0832    1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9623   -2.3985    1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6640    2.2802    0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3074    4.2956   -1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 11 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22  9  1  0
 17 10  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  8 30  1  0
  9 31  1  0
 12 32  1  0
 14 33  1  0
 16 34  1  0
 18 35  1  0
 22 36  1  0
 25 37  1  0
M  END

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      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -0.770   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  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       3.375  -3.717   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    4    5                                                       
CONECT    2    3    6                                                       
CONECT    3    2    8   12                                                  
CONECT    4    1    7   14                                                  
CONECT    5    1    9   15                                                  
CONECT    6    2   16   17                                                  
CONECT    7    4    8   10                                                  
CONECT    8    3    7   11                                                  
CONECT    9    5   10   18                                                  
CONECT   10    7    9   19                                                  
CONECT   11    8   13   25                                                  
CONECT   12    3   20   21                                                  
CONECT   13   11   22   23                                                  
CONECT   14    4   24   25                                                  
CONECT   15    5                                                            
CONECT   16    6                                                            
CONECT   17    6                                                            
CONECT   18    9                                                            
CONECT   19   10                                                            
CONECT   20   12                                                            
CONECT   21   12                                                            
CONECT   22   13                                                            
CONECT   23   13                                                            
CONECT   24   14                                                            
CONECT   25   11   14                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0036617
HETATM    1  O1  UNL     1      -2.751  -3.550  -0.197  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.472  -2.440   0.333  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.071  -2.169   1.546  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.561  -1.495  -0.305  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.414  -0.167   0.473  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.775   0.423   0.477  1.00  0.00           C  
HETATM    7  O3  UNL     1      -3.154   1.057  -0.543  1.00  0.00           O  
HETATM    8  O4  UNL     1      -3.687   0.338   1.512  1.00  0.00           O  
HETATM    9  C5  UNL     1      -0.381   0.630  -0.141  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.014   0.114  -0.206  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.819   0.760  -1.130  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.125   0.277  -1.341  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.585  -0.803  -0.640  1.00  0.00           C  
HETATM   14  O5  UNL     1       4.870  -1.285  -0.843  1.00  0.00           O  
HETATM   15  C10 UNL     1       2.784  -1.448   0.292  1.00  0.00           C  
HETATM   16  O6  UNL     1       3.284  -2.547   0.995  1.00  0.00           O  
HETATM   17  C11 UNL     1       1.496  -0.964   0.490  1.00  0.00           C  
HETATM   18  O7  UNL     1       0.729  -1.624   1.432  1.00  0.00           O  
HETATM   19  C12 UNL     1       1.425   2.027  -1.767  1.00  0.00           C  
HETATM   20  O8  UNL     1       2.152   2.591  -2.606  1.00  0.00           O  
HETATM   21  O9  UNL     1       0.171   2.528  -1.345  1.00  0.00           O  
HETATM   22  C13 UNL     1      -0.255   2.087   0.000  1.00  0.00           C  
HETATM   23  C14 UNL     1      -1.360   2.913   0.392  1.00  0.00           C  
HETATM   24  O10 UNL     1      -1.869   2.805   1.541  1.00  0.00           O  
HETATM   25  O11 UNL     1      -1.937   3.870  -0.440  1.00  0.00           O  
HETATM   26  H1  UNL     1      -4.069  -2.370   1.694  1.00  0.00           H  
HETATM   27  H2  UNL     1      -0.619  -1.870  -0.682  1.00  0.00           H  
HETATM   28  H3  UNL     1      -2.116  -1.215  -1.294  1.00  0.00           H  
HETATM   29  H4  UNL     1      -1.252  -0.497   1.522  1.00  0.00           H  
HETATM   30  H5  UNL     1      -3.347   0.421   2.478  1.00  0.00           H  
HETATM   31  H6  UNL     1      -0.673   0.524  -1.290  1.00  0.00           H  
HETATM   32  H7  UNL     1       3.719   0.811  -2.079  1.00  0.00           H  
HETATM   33  H8  UNL     1       5.456  -0.826  -1.514  1.00  0.00           H  
HETATM   34  H9  UNL     1       2.820  -3.083   1.675  1.00  0.00           H  
HETATM   35  H10 UNL     1       0.962  -2.399   1.986  1.00  0.00           H  
HETATM   36  H11 UNL     1       0.664   2.280   0.637  1.00  0.00           H  
HETATM   37  H12 UNL     1      -1.307   4.296  -1.114  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   26
CONECT    4    5   27   28
CONECT    5    6    9   29
CONECT    6    7    7    8
CONECT    8   30
CONECT    9   10   22   31
CONECT   10   11   11   17
CONECT   11   12   19
CONECT   12   13   13   32
CONECT   13   14   15
CONECT   14   33
CONECT   15   16   17   17
CONECT   16   34
CONECT   17   18
CONECT   18   35
CONECT   19   20   20   21
CONECT   21   22
CONECT   22   23   36
CONECT   23   24   24   25
CONECT   25   37
END

HMDB0036617
     RDKit          3D
(+)-Chebulic acid
 37 38  0  0  0  0  0  0  0  0999 V2000
   -2.7514   -3.5499   -0.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4717   -2.4400    0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0713   -2.1694    1.5460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5611   -1.4946   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142   -0.1673    0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7753    0.4230    0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1542    1.0569   -0.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6867    0.3381    1.5117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3814    0.6304   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0143    0.1144   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193    0.7601   -1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.2774   -1.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847   -0.8031   -0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8696   -1.2848   -0.8425 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7836   -1.4477    0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2845   -2.5472    0.9949 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4955   -0.9637    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287   -1.6244    1.4322 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248    2.0271   -1.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1525    2.5911   -2.6058 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1707    2.5280   -1.3453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552    2.0867    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3602    2.9129    0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8690    2.8047    1.5408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9373    3.8696   -0.4405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0690   -2.3701    1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191   -1.8700   -0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1165   -1.2154   -1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522   -0.4970    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475    0.4214    2.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6734    0.5236   -1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7187    0.8114   -2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4558   -0.8263   -1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8201   -3.0832    1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9623   -2.3985    1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6640    2.2802    0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3074    4.2956   -1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 11 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22  9  1  0
 17 10  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  8 30  1  0
  9 31  1  0
 12 32  1  0
 14 33  1  0
 16 34  1  0
 18 35  1  0
 22 36  1  0
 25 37  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(+)-Chebulate	Generator
2-(3-Carboxy-5,6,7-trihydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-4-yl)butanedioate	HMDB

Chemical Formula

C₁₄H₁₂O₁₁

Average Molecular Weight

356.2385

Monoisotopic Molecular Weight

356.037961226

IUPAC Name

2-(3-carboxy-5,6,7-trihydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-4-yl)butanedioic acid

Traditional Name

chebulic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CC(C1C(OC(=O)C2=CC(O)=C(O)C(O)=C12)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C14H12O11/c15-5-1-4-7(10(19)9(5)18)8(3(12(20)21)2-6(16)17)11(13(22)23)25-14(4)24/h1,3,8,11,15,18-19H,2H2,(H,16,17)(H,20,21)(H,22,23)

InChI Key

COZMWVAACFYLBI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Gallic acid or derivatives
Benzopyran
Isochromane
2-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Carboxylic acid ester
Lactone
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0036617)
Cytoplasm (HMDB: HMDB0036617)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036617)

Source

Exogenous

Food

Food (HMDB: HMDB0036617)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0036617)

Not Available

Nutrient (HMDB: HMDB0036617)

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
Water Solubility	5.32 g/L	ALOGPS
logP	1.62	ALOGPS
logP	-0.25	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	2.49	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	198.89 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	74.74 m³·mol⁻¹	ChemAxon
Polarizability	29.96 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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
DarkChem	[M+H]+	179.707	31661259
DarkChem	[M-H]-	173.102	31661259
DeepCCS	[M-2H]-	216.121	30932474
DeepCCS	[M+Na]+	192.412	30932474
AllCCS	[M+H]+	175.9	32859911
AllCCS	[M+H-H2O]+	172.9	32859911
AllCCS	[M+NH4]+	178.6	32859911
AllCCS	[M+Na]+	179.4	32859911
AllCCS	[M-H]-	172.9	32859911
AllCCS	[M+Na-2H]-	172.5	32859911
AllCCS	[M+HCOO]-	172.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(+)-Chebulic acid	OC(=O)CC(C1C(OC(=O)C2=CC(O)=C(O)C(O)=C12)C(O)=O)C(O)=O	5026.4	Standard polar	33892256
(+)-Chebulic acid	OC(=O)CC(C1C(OC(=O)C2=CC(O)=C(O)C(O)=C12)C(O)=O)C(O)=O	2506.9	Standard non polar	33892256
(+)-Chebulic acid	OC(=O)CC(C1C(OC(=O)C2=CC(O)=C(O)C(O)=C12)C(O)=O)C(O)=O	3151.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(+)-Chebulic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O)C(O)=C2O)C(=O)OC1C(=O)O	3114.7	Semi standard non polar	33892256
(+)-Chebulic acid,1TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C(C(CC(=O)O)C(=O)O)C(C(=O)O)OC2=O	3095.7	Semi standard non polar	33892256
(+)-Chebulic acid,1TMS,isomer #3	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(=O)O)C(C(CC(=O)O)C(=O)O)C2=C1O	3045.7	Semi standard non polar	33892256
(+)-Chebulic acid,1TMS,isomer #4	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C(C(CC(=O)O)C(=O)O)C(C(=O)O)OC2=O	3038.5	Semi standard non polar	33892256
(+)-Chebulic acid,1TMS,isomer #5	C[Si](C)(C)OC(=O)C1OC(=O)C2=CC(O)=C(O)C(O)=C2C1C(CC(=O)O)C(=O)O	3139.4	Semi standard non polar	33892256
(+)-Chebulic acid,1TMS,isomer #6	C[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O)C(O)=C2O)C(=O)OC1C(=O)O	3128.7	Semi standard non polar	33892256
(+)-Chebulic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)C1C2=C(C=C(O)C(O)=C2O)C(=O)OC1C(=O)O	3013.9	Semi standard non polar	33892256
(+)-Chebulic acid,2TMS,isomer #10	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(=O)O)C(C(CC(=O)O)C(=O)O)C2=C1O[Si](C)(C)C	2923.2	Semi standard non polar	33892256
(+)-Chebulic acid,2TMS,isomer #11	C[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O)C(O[Si](C)(C)C)=C2O)C(=O)OC1C(=O)O	2977.9	Semi standard non polar	33892256
(+)-Chebulic acid,2TMS,isomer #12	C[Si](C)(C)OC(=O)C1OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2C1C(CC(=O)O)C(=O)O	2981.6	Semi standard non polar	33892256
(+)-Chebulic acid,2TMS,isomer #13	C[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O)C(O)=C2O[Si](C)(C)C)C(=O)OC1C(=O)O	2957.9	Semi standard non polar	33892256
(+)-Chebulic acid,2TMS,isomer #14	C[Si](C)(C)OC(=O)C1OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2C1C(CC(=O)O)C(=O)O	2969.9	Semi standard non polar	33892256
(+)-Chebulic acid,2TMS,isomer #15	C[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O)C(O)=C2O)C(=O)OC1C(=O)O[Si](C)(C)C	3057.3	Semi standard non polar	33892256
(+)-Chebulic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O[Si](C)(C)C)C(O)=C2O)C(=O)OC1C(=O)O	2994.7	Semi standard non polar	33892256
(+)-Chebulic acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O)C(O[Si](C)(C)C)=C2O)C(=O)OC1C(=O)O	2973.0	Semi standard non polar	33892256
(+)-Chebulic acid,2TMS,isomer #4	C[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O)C(O)=C2O[Si](C)(C)C)C(=O)OC1C(=O)O	2957.8	Semi standard non polar	33892256
(+)-Chebulic acid,2TMS,isomer #5	C[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O)C(O)=C2O)C(=O)OC1C(=O)O[Si](C)(C)C	3046.1	Semi standard non polar	33892256
(+)-Chebulic acid,2TMS,isomer #6	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C(C(CC(=O)O)C(=O)O)C(C(=O)O)OC2=O	2973.2	Semi standard non polar	33892256
(+)-Chebulic acid,2TMS,isomer #7	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C(C(CC(=O)O)C(=O)O)C(C(=O)O)OC2=O	3009.6	Semi standard non polar	33892256
(+)-Chebulic acid,2TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O[Si](C)(C)C)C(O)=C2O)C(=O)OC1C(=O)O	3011.2	Semi standard non polar	33892256
(+)-Chebulic acid,2TMS,isomer #9	C[Si](C)(C)OC(=O)C1OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O)=C2C1C(CC(=O)O)C(=O)O	3017.3	Semi standard non polar	33892256
(+)-Chebulic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)C1C2=C(C=C(O[Si](C)(C)C)C(O)=C2O)C(=O)OC1C(=O)O	2897.0	Semi standard non polar	33892256
(+)-Chebulic acid,3TMS,isomer #10	C[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O)C(O)=C2O[Si](C)(C)C)C(=O)OC1C(=O)O[Si](C)(C)C	2918.2	Semi standard non polar	33892256
(+)-Chebulic acid,3TMS,isomer #11	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O[Si](C)(C)C)C(C(CC(=O)O)C(=O)O)C(C(=O)O)OC2=O	2961.2	Semi standard non polar	33892256
(+)-Chebulic acid,3TMS,isomer #12	C[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O[Si](C)(C)C)C(O)=C2O[Si](C)(C)C)C(=O)OC1C(=O)O	2928.3	Semi standard non polar	33892256
(+)-Chebulic acid,3TMS,isomer #13	C[Si](C)(C)OC(=O)C1OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2C1C(CC(=O)O)C(=O)O	2942.3	Semi standard non polar	33892256
(+)-Chebulic acid,3TMS,isomer #14	C[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2O)C(=O)OC1C(=O)O	2951.0	Semi standard non polar	33892256
(+)-Chebulic acid,3TMS,isomer #15	C[Si](C)(C)OC(=O)C1OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C2C1C(CC(=O)O)C(=O)O	2965.5	Semi standard non polar	33892256
(+)-Chebulic acid,3TMS,isomer #16	C[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O[Si](C)(C)C)C(O)=C2O)C(=O)OC1C(=O)O[Si](C)(C)C	2939.6	Semi standard non polar	33892256
(+)-Chebulic acid,3TMS,isomer #17	C[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O)C(O[Si](C)(C)C)=C2O[Si](C)(C)C)C(=O)OC1C(=O)O	2922.1	Semi standard non polar	33892256
(+)-Chebulic acid,3TMS,isomer #18	C[Si](C)(C)OC(=O)C1OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C1C(CC(=O)O)C(=O)O	2926.1	Semi standard non polar	33892256
(+)-Chebulic acid,3TMS,isomer #19	C[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O)C(O[Si](C)(C)C)=C2O)C(=O)OC1C(=O)O[Si](C)(C)C	2935.5	Semi standard non polar	33892256
(+)-Chebulic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)C1C2=C(C=C(O)C(O[Si](C)(C)C)=C2O)C(=O)OC1C(=O)O	2942.4	Semi standard non polar	33892256
(+)-Chebulic acid,3TMS,isomer #20	C[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O)C(O)=C2O[Si](C)(C)C)C(=O)OC1C(=O)O[Si](C)(C)C	2926.5	Semi standard non polar	33892256
(+)-Chebulic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)C1C2=C(C=C(O)C(O)=C2O[Si](C)(C)C)C(=O)OC1C(=O)O	2883.3	Semi standard non polar	33892256
(+)-Chebulic acid,3TMS,isomer #4	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)C1C2=C(C=C(O)C(O)=C2O)C(=O)OC1C(=O)O[Si](C)(C)C	2942.3	Semi standard non polar	33892256
(+)-Chebulic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2O)C(=O)OC1C(=O)O	2946.4	Semi standard non polar	33892256
(+)-Chebulic acid,3TMS,isomer #6	C[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O[Si](C)(C)C)C(O)=C2O[Si](C)(C)C)C(=O)OC1C(=O)O	2924.0	Semi standard non polar	33892256
(+)-Chebulic acid,3TMS,isomer #7	C[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O[Si](C)(C)C)C(O)=C2O)C(=O)OC1C(=O)O[Si](C)(C)C	2931.6	Semi standard non polar	33892256
(+)-Chebulic acid,3TMS,isomer #8	C[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O)C(O[Si](C)(C)C)=C2O[Si](C)(C)C)C(=O)OC1C(=O)O	2917.6	Semi standard non polar	33892256
(+)-Chebulic acid,3TMS,isomer #9	C[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O)C(O[Si](C)(C)C)=C2O)C(=O)OC1C(=O)O[Si](C)(C)C	2927.3	Semi standard non polar	33892256
(+)-Chebulic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)C1C2=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2O)C(=O)OC1C(=O)O	2950.8	Semi standard non polar	33892256
(+)-Chebulic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O)C(O[Si](C)(C)C)=C2O[Si](C)(C)C)C(=O)OC1C(=O)O[Si](C)(C)C	2908.5	Semi standard non polar	33892256
(+)-Chebulic acid,4TMS,isomer #11	C[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2O[Si](C)(C)C)C(=O)OC1C(=O)O	2954.5	Semi standard non polar	33892256
(+)-Chebulic acid,4TMS,isomer #12	C[Si](C)(C)OC(=O)C1OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C1C(CC(=O)O)C(=O)O	2965.1	Semi standard non polar	33892256
(+)-Chebulic acid,4TMS,isomer #13	C[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O[Si](C)(C)C)C(O)=C2O[Si](C)(C)C)C(=O)OC1C(=O)O[Si](C)(C)C	2905.0	Semi standard non polar	33892256
(+)-Chebulic acid,4TMS,isomer #14	C[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2O)C(=O)OC1C(=O)O[Si](C)(C)C	2938.4	Semi standard non polar	33892256
(+)-Chebulic acid,4TMS,isomer #15	C[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O)C(O[Si](C)(C)C)=C2O[Si](C)(C)C)C(=O)OC1C(=O)O[Si](C)(C)C	2917.5	Semi standard non polar	33892256
(+)-Chebulic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)C1C2=C(C=C(O[Si](C)(C)C)C(O)=C2O[Si](C)(C)C)C(=O)OC1C(=O)O	2921.0	Semi standard non polar	33892256
(+)-Chebulic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)C1C2=C(C=C(O[Si](C)(C)C)C(O)=C2O)C(=O)OC1C(=O)O[Si](C)(C)C	2852.2	Semi standard non polar	33892256
(+)-Chebulic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)C1C2=C(C=C(O)C(O[Si](C)(C)C)=C2O[Si](C)(C)C)C(=O)OC1C(=O)O	2934.2	Semi standard non polar	33892256
(+)-Chebulic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)C1C2=C(C=C(O)C(O[Si](C)(C)C)=C2O)C(=O)OC1C(=O)O[Si](C)(C)C	2927.1	Semi standard non polar	33892256
(+)-Chebulic acid,4TMS,isomer #6	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)C1C2=C(C=C(O)C(O)=C2O[Si](C)(C)C)C(=O)OC1C(=O)O[Si](C)(C)C	2838.3	Semi standard non polar	33892256
(+)-Chebulic acid,4TMS,isomer #7	C[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2O[Si](C)(C)C)C(=O)OC1C(=O)O	2947.5	Semi standard non polar	33892256
(+)-Chebulic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2O)C(=O)OC1C(=O)O[Si](C)(C)C	2933.0	Semi standard non polar	33892256
(+)-Chebulic acid,4TMS,isomer #9	C[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O[Si](C)(C)C)C(O)=C2O[Si](C)(C)C)C(=O)OC1C(=O)O[Si](C)(C)C	2894.9	Semi standard non polar	33892256
(+)-Chebulic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)C1C2=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2O[Si](C)(C)C)C(=O)OC1C(=O)O	2960.6	Semi standard non polar	33892256
(+)-Chebulic acid,5TMS,isomer #2	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)C1C2=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2O)C(=O)OC1C(=O)O[Si](C)(C)C	2951.8	Semi standard non polar	33892256
(+)-Chebulic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)C1C2=C(C=C(O[Si](C)(C)C)C(O)=C2O[Si](C)(C)C)C(=O)OC1C(=O)O[Si](C)(C)C	2928.3	Semi standard non polar	33892256
(+)-Chebulic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)C1C2=C(C=C(O)C(O[Si](C)(C)C)=C2O[Si](C)(C)C)C(=O)OC1C(=O)O[Si](C)(C)C	2922.1	Semi standard non polar	33892256
(+)-Chebulic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2O[Si](C)(C)C)C(=O)OC1C(=O)O[Si](C)(C)C	2945.0	Semi standard non polar	33892256
(+)-Chebulic acid,5TMS,isomer #6	C[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2O[Si](C)(C)C)C(=O)OC1C(=O)O[Si](C)(C)C	2944.1	Semi standard non polar	33892256
(+)-Chebulic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)C1C2=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2O[Si](C)(C)C)C(=O)OC1C(=O)O[Si](C)(C)C	2948.7	Semi standard non polar	33892256
(+)-Chebulic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O)C(O)=C2O)C(=O)OC1C(=O)O	3410.3	Semi standard non polar	33892256
(+)-Chebulic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C(C(CC(=O)O)C(=O)O)C(C(=O)O)OC2=O	3379.6	Semi standard non polar	33892256
(+)-Chebulic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(=O)O)C(C(CC(=O)O)C(=O)O)C2=C1O	3336.4	Semi standard non polar	33892256
(+)-Chebulic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=CC2=C1C(C(CC(=O)O)C(=O)O)C(C(=O)O)OC2=O	3328.1	Semi standard non polar	33892256
(+)-Chebulic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1OC(=O)C2=CC(O)=C(O)C(O)=C2C1C(CC(=O)O)C(=O)O	3422.8	Semi standard non polar	33892256
(+)-Chebulic acid,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O)C(O)=C2O)C(=O)OC1C(=O)O	3403.9	Semi standard non polar	33892256
(+)-Chebulic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)C1C2=C(C=C(O)C(O)=C2O)C(=O)OC1C(=O)O	3520.6	Semi standard non polar	33892256
(+)-Chebulic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC(C(=O)O)C(C(CC(=O)O)C(=O)O)C2=C1O[Si](C)(C)C(C)(C)C	3435.4	Semi standard non polar	33892256
(+)-Chebulic acid,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O)C(O[Si](C)(C)C(C)(C)C)=C2O)C(=O)OC1C(=O)O	3502.5	Semi standard non polar	33892256
(+)-Chebulic acid,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2C1C(CC(=O)O)C(=O)O	3488.9	Semi standard non polar	33892256
(+)-Chebulic acid,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O)C(O)=C2O[Si](C)(C)C(C)(C)C)C(=O)OC1C(=O)O	3463.6	Semi standard non polar	33892256
(+)-Chebulic acid,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C1OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C1C(CC(=O)O)C(=O)O	3466.7	Semi standard non polar	33892256
(+)-Chebulic acid,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O)C(O)=C2O)C(=O)OC1C(=O)O[Si](C)(C)C(C)(C)C	3555.5	Semi standard non polar	33892256
(+)-Chebulic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O[Si](C)(C)C(C)(C)C)C(O)=C2O)C(=O)OC1C(=O)O	3484.8	Semi standard non polar	33892256
(+)-Chebulic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O)C(O[Si](C)(C)C(C)(C)C)=C2O)C(=O)OC1C(=O)O	3520.6	Semi standard non polar	33892256
(+)-Chebulic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O)C(O)=C2O[Si](C)(C)C(C)(C)C)C(=O)OC1C(=O)O	3466.5	Semi standard non polar	33892256
(+)-Chebulic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O)C(O)=C2O)C(=O)OC1C(=O)O[Si](C)(C)C(C)(C)C	3547.6	Semi standard non polar	33892256
(+)-Chebulic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1O)C(C(CC(=O)O)C(=O)O)C(C(=O)O)OC2=O	3458.8	Semi standard non polar	33892256
(+)-Chebulic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C(C)(C)C)C(C(CC(=O)O)C(=O)O)C(C(=O)O)OC2=O	3466.8	Semi standard non polar	33892256
(+)-Chebulic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O[Si](C)(C)C(C)(C)C)C(O)=C2O)C(=O)OC1C(=O)O	3485.3	Semi standard non polar	33892256
(+)-Chebulic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C1OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=C2C1C(CC(=O)O)C(=O)O	3495.6	Semi standard non polar	33892256
(+)-Chebulic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)C1C2=C(C=C(O[Si](C)(C)C(C)(C)C)C(O)=C2O)C(=O)OC1C(=O)O	3651.6	Semi standard non polar	33892256
(+)-Chebulic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O)C(O)=C2O[Si](C)(C)C(C)(C)C)C(=O)OC1C(=O)O[Si](C)(C)C(C)(C)C	3626.3	Semi standard non polar	33892256
(+)-Chebulic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C)C(C(CC(=O)O)C(=O)O)C(C(=O)O)OC2=O	3614.6	Semi standard non polar	33892256
(+)-Chebulic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O[Si](C)(C)C(C)(C)C)C(O)=C2O[Si](C)(C)C(C)(C)C)C(=O)OC1C(=O)O	3667.7	Semi standard non polar	33892256
(+)-Chebulic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C1C(CC(=O)O)C(=O)O	3645.6	Semi standard non polar	33892256
(+)-Chebulic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2O)C(=O)OC1C(=O)O	3688.1	Semi standard non polar	33892256
(+)-Chebulic acid,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C1OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2C1C(CC(=O)O)C(=O)O	3666.0	Semi standard non polar	33892256
(+)-Chebulic acid,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O[Si](C)(C)C(C)(C)C)C(O)=C2O)C(=O)OC1C(=O)O[Si](C)(C)C(C)(C)C	3654.9	Semi standard non polar	33892256
(+)-Chebulic acid,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O)C(O[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C)C(=O)OC1C(=O)O	3640.2	Semi standard non polar	33892256
(+)-Chebulic acid,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)C1OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2C1C(CC(=O)O)C(=O)O	3613.3	Semi standard non polar	33892256
(+)-Chebulic acid,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O)C(O[Si](C)(C)C(C)(C)C)=C2O)C(=O)OC1C(=O)O[Si](C)(C)C(C)(C)C	3704.5	Semi standard non polar	33892256
(+)-Chebulic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)C1C2=C(C=C(O)C(O[Si](C)(C)C(C)(C)C)=C2O)C(=O)OC1C(=O)O	3745.1	Semi standard non polar	33892256
(+)-Chebulic acid,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O)C(O)=C2O[Si](C)(C)C(C)(C)C)C(=O)OC1C(=O)O[Si](C)(C)C(C)(C)C	3632.3	Semi standard non polar	33892256
(+)-Chebulic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)C1C2=C(C=C(O)C(O)=C2O[Si](C)(C)C(C)(C)C)C(=O)OC1C(=O)O	3624.0	Semi standard non polar	33892256
(+)-Chebulic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)C1C2=C(C=C(O)C(O)=C2O)C(=O)OC1C(=O)O[Si](C)(C)C(C)(C)C	3650.3	Semi standard non polar	33892256
(+)-Chebulic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2O)C(=O)OC1C(=O)O	3696.5	Semi standard non polar	33892256
(+)-Chebulic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O[Si](C)(C)C(C)(C)C)C(O)=C2O[Si](C)(C)C(C)(C)C)C(=O)OC1C(=O)O	3668.7	Semi standard non polar	33892256
(+)-Chebulic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O[Si](C)(C)C(C)(C)C)C(O)=C2O)C(=O)OC1C(=O)O[Si](C)(C)C(C)(C)C	3647.9	Semi standard non polar	33892256
(+)-Chebulic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O)C(O[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C)C(=O)OC1C(=O)O	3635.6	Semi standard non polar	33892256
(+)-Chebulic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O)C(O[Si](C)(C)C(C)(C)C)=C2O)C(=O)OC1C(=O)O[Si](C)(C)C(C)(C)C	3717.1	Semi standard non polar	33892256
(+)-Chebulic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)C1C2=C(C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2O)C(=O)OC1C(=O)O	3900.4	Semi standard non polar	33892256
(+)-Chebulic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O)C(O[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C)C(=O)OC1C(=O)O[Si](C)(C)C(C)(C)C	3800.4	Semi standard non polar	33892256
(+)-Chebulic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C)C(=O)OC1C(=O)O	3821.2	Semi standard non polar	33892256
(+)-Chebulic acid,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2C1C(CC(=O)O)C(=O)O	3803.3	Semi standard non polar	33892256
(+)-Chebulic acid,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O[Si](C)(C)C(C)(C)C)C(O)=C2O[Si](C)(C)C(C)(C)C)C(=O)OC1C(=O)O[Si](C)(C)C(C)(C)C	3830.5	Semi standard non polar	33892256
(+)-Chebulic acid,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2O)C(=O)OC1C(=O)O[Si](C)(C)C(C)(C)C	3883.5	Semi standard non polar	33892256
(+)-Chebulic acid,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)C1C2=C(C=C(O)C(O[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C)C(=O)OC1C(=O)O[Si](C)(C)C(C)(C)C	3802.0	Semi standard non polar	33892256
(+)-Chebulic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)C1C2=C(C=C(O[Si](C)(C)C(C)(C)C)C(O)=C2O[Si](C)(C)C(C)(C)C)C(=O)OC1C(=O)O	3846.0	Semi standard non polar	33892256
(+)-Chebulic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)C1C2=C(C=C(O[Si](C)(C)C(C)(C)C)C(O)=C2O)C(=O)OC1C(=O)O[Si](C)(C)C(C)(C)C	3797.2	Semi standard non polar	33892256
(+)-Chebulic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)C1C2=C(C=C(O)C(O[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C)C(=O)OC1C(=O)O	3819.3	Semi standard non polar	33892256
(+)-Chebulic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)C1C2=C(C=C(O)C(O[Si](C)(C)C(C)(C)C)=C2O)C(=O)OC1C(=O)O[Si](C)(C)C(C)(C)C	3893.9	Semi standard non polar	33892256
(+)-Chebulic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)C1C2=C(C=C(O)C(O)=C2O[Si](C)(C)C(C)(C)C)C(=O)OC1C(=O)O[Si](C)(C)C(C)(C)C	3748.2	Semi standard non polar	33892256
(+)-Chebulic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C)C(=O)OC1C(=O)O	3808.1	Semi standard non polar	33892256
(+)-Chebulic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2O)C(=O)OC1C(=O)O[Si](C)(C)C(C)(C)C	3886.4	Semi standard non polar	33892256
(+)-Chebulic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)C1C2=C(C=C(O[Si](C)(C)C(C)(C)C)C(O)=C2O[Si](C)(C)C(C)(C)C)C(=O)OC1C(=O)O[Si](C)(C)C(C)(C)C	3830.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Chebulic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-03du-3179000000-fd2da1f3fb64e35adea7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Chebulic acid GC-MS (4 TMS) - 70eV, Positive	splash10-0096-9000074000-5054da77d3cdc8c33539	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Chebulic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Chebulic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Chebulic acid GC-MS (TMS_3_18) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Chebulic acid GC-MS (TMS_4_12) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Chebulic acid GC-MS (TBDMS_3_18) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Chebulic acid GC-MS (TBDMS_4_12) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Chebulic acid GC-MS ("(+)-Chebulic acid,3TMS,#18" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Chebulic acid 10V, Positive-QTOF	splash10-000i-0039000000-af9316e3ca573e70d25e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Chebulic acid 20V, Positive-QTOF	splash10-02g6-0096000000-85c29d78a76dcbcd08ec	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Chebulic acid 40V, Positive-QTOF	splash10-0fr6-2490000000-8acbc19f04b69883bb52	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Chebulic acid 10V, Negative-QTOF	splash10-08fr-0039000000-3e62172bc2cbbb0b76e1	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Chebulic acid 20V, Negative-QTOF	splash10-02tc-2496000000-06ce0c06679ba0119d02	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Chebulic acid 40V, Negative-QTOF	splash10-0a4l-7930000000-008aef4dc9e9c29762ad	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Chebulic acid 10V, Negative-QTOF	splash10-066u-0096000000-51f0601df82902eabb6b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Chebulic acid 20V, Negative-QTOF	splash10-014i-0090000000-4d0ae3f723477355e5ca	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Chebulic acid 40V, Negative-QTOF	splash10-00r6-3490000000-d02ba53b720669974dbd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Chebulic acid 10V, Positive-QTOF	splash10-000l-0049000000-5236cd4af507d496cf75	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Chebulic acid 20V, Positive-QTOF	splash10-000i-0089000000-098b55b874df3115da30	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Chebulic acid 40V, Positive-QTOF	splash10-02t9-0491000000-6ddbb14eb6a37ec3792f	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB015533

KNApSAcK ID

Not Available

Chemspider ID

35014171

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12302892

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (+)-Chebulic acid (HMDB0036617)

MOL for HMDB0036617 ((+)-Chebulic acid)

3D MOL for HMDB0036617 ((+)-Chebulic acid)

3D SDF for HMDB0036617 ((+)-Chebulic acid)

3D-SDF for HMDB0036617 ((+)-Chebulic acid)

PDB for HMDB0036617 ((+)-Chebulic acid)

3D PDB for HMDB0036617 ((+)-Chebulic acid)

SMILES for HMDB0036617 ((+)-Chebulic acid)

INCHI for HMDB0036617 ((+)-Chebulic acid)

Structure for HMDB0036617 ((+)-Chebulic acid)

3D Structure for HMDB0036617 ((+)-Chebulic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra