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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:29:37 UTC

Update Date

2022-03-07 02:55:15 UTC

HMDB ID

HMDB0037254

Secondary Accession Numbers

HMDB37254

Metabolite Identification

Common Name

Garbanzol

Description

Garbanzol belongs to the class of organic compounds known as flavanonols. Flavanonols are compounds containing a flavan-3-one moiety, with a structure characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran bearing a hydroxyl group and a ketone at the carbon C2 and C3, respectively. Garbanzol has been detected, but not quantified in, several different foods, such as tortilla, apricots (Prunus armeniaca), lantern fruits (Physalis alkekengi), castanospermum australes (Castanospermum australe), and pepper (spice). This could make garbanzol a potential biomarker for the consumption of these foods. Garbanzol is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on Garbanzol.

Structure

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

HMDB0037254
     RDKit          3D
Garbanzol
 32 34  0  0  0  0  0  0  0  0999 V2000
    1.6849   -2.9178    0.9821 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360   -2.0486    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7640   -0.6983    0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6268   -0.2747    1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1111    1.0053    1.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415    1.8983    0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906    3.2092    0.2702 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8757    1.4874   -0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810    0.2016   -0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5221   -0.2686   -1.7085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -1.2152   -1.3710 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4622   -0.5405   -0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8828    0.7194   -0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7988    1.4459   -0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3393    0.9478    0.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2781    1.6940    1.6396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9323   -0.2998    1.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0016   -1.0359    0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1678   -2.4153   -0.7385 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8061   -3.1207   -1.7865 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9342   -0.9688    2.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7745    1.3184    2.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549    3.3776   -0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5641    2.1599   -1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9677   -1.5439   -2.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819    1.1684   -1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1040    2.4242   -0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5502    2.6031    1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3523   -0.7097    2.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6965   -2.0064    0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5536   -3.1167   -0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412   -2.4796   -2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  1  0
 19  2  1  0
  9  3  1  0
 18 12  1  0
  4 21  1  0
  5 22  1  0
  7 23  1  0
  8 24  1  0
 11 25  1  6
 13 26  1  0
 14 27  1  0
 16 28  1  0
 17 29  1  0
 18 30  1  0
 19 31  1  1
 20 32  1  0
M  END


  Mrv1652309042000392D          

 20 22  0  0  0  0            999 V2000
   -0.1238   -0.0096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8305    0.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1273   -0.8363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5473   -0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8407   -1.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863   -1.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5508   -0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2609    0.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8441   -2.0680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2609   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9779   -0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9779   -0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6914    0.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5932    0.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3033   -0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5966    1.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0203    0.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3102    1.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0236    1.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406    1.6266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  6  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  1  0  0  0
  4  8  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  2  0  0  0  0
  5  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037254

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@@H]1[C@H](OC2=C(C=CC(O)=C2)C1=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,14-17,19H/t14-,15+/m0/s1

> <INCHI_KEY>
VRTGGIJPIYOHGT-LSDHHAIUSA-N

> <FORMULA>
C15H12O5

> <MOLECULAR_WEIGHT>
272.256

> <EXACT_MASS>
272.068473486

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
27.225871833808302

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
1.773514911333333

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.476010794795235

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.688456782908197

> <JCHEM_PKA_STRONGEST_BASIC>
-4.016086728399542

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
70.64710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,7,4'-trihydroxyflavanone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037254
     RDKit          3D
Garbanzol
 32 34  0  0  0  0  0  0  0  0999 V2000
    1.6849   -2.9178    0.9821 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360   -2.0486    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7640   -0.6983    0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6268   -0.2747    1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1111    1.0053    1.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415    1.8983    0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906    3.2092    0.2702 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8757    1.4874   -0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810    0.2016   -0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5221   -0.2686   -1.7085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -1.2152   -1.3710 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4622   -0.5405   -0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8828    0.7194   -0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7988    1.4459   -0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3393    0.9478    0.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2781    1.6940    1.6396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9323   -0.2998    1.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0016   -1.0359    0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1678   -2.4153   -0.7385 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8061   -3.1207   -1.7865 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9342   -0.9688    2.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7745    1.3184    2.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549    3.3776   -0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5641    2.1599   -1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9677   -1.5439   -2.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819    1.1684   -1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1040    2.4242   -0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5502    2.6031    1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3523   -0.7097    2.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6965   -2.0064    0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5536   -3.1167   -0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412   -2.4796   -2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  1  0
 19  2  1  0
  9  3  1  0
 18 12  1  0
  4 21  1  0
  5 22  1  0
  7 23  1  0
  8 24  1  0
 11 25  1  6
 13 26  1  0
 14 27  1  0
 16 28  1  0
 17 29  1  0
 18 30  1  0
 19 31  1  1
 20 32  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0      -0.231  -0.018   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.550   0.763   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.238  -1.561   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.888  -0.005   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.569  -2.317   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.094  -2.330   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.895  -1.548   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.220   0.763   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.576  -3.860   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.220  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.559  -0.005   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.559  -1.548   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.891   0.769   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.107   0.750   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.433  -0.031   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.114   2.287   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.771   0.731   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.446   3.043   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.777   2.274   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.116   3.036   0.000  0.00  0.00           O+0
CONECT    1   14    2    3                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5    6                                                  
CONECT    4    2    8    7                                                  
CONECT    5    3    9    7                                                  
CONECT    6    3                                                            
CONECT    7    4    5   10                                                  
CONECT    8    4   11                                                       
CONECT    9    5                                                            
CONECT   10    7   12                                                       
CONECT   11    8   13   12                                                  
CONECT   12   10   11                                                       
CONECT   13   11                                                            
CONECT   14    1   15   16                                                  
CONECT   15   14   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   19                                                       
CONECT   19   17   18   20                                                  
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0037254
HETATM    1  O1  UNL     1       1.685  -2.918   0.982  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.236  -2.049   0.214  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.764  -0.698   0.265  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.627  -0.275   1.265  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.111   1.005   1.291  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.741   1.898   0.310  1.00  0.00           C  
HETATM    7  O2  UNL     1       3.191   3.209   0.270  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.876   1.487  -0.701  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.381   0.202  -0.738  1.00  0.00           C  
HETATM   10  O3  UNL     1       0.522  -0.269  -1.709  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.475  -1.215  -1.371  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.462  -0.540  -0.526  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.883   0.719  -0.936  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.799   1.446  -0.231  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.339   0.948   0.918  1.00  0.00           C  
HETATM   16  O4  UNL     1      -4.278   1.694   1.640  1.00  0.00           O  
HETATM   17  C13 UNL     1      -2.932  -0.300   1.338  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.002  -1.036   0.620  1.00  0.00           C  
HETATM   19  C15 UNL     1       0.168  -2.415  -0.739  1.00  0.00           C  
HETATM   20  O5  UNL     1       0.806  -3.121  -1.787  1.00  0.00           O  
HETATM   21  H1  UNL     1       2.934  -0.969   2.056  1.00  0.00           H  
HETATM   22  H2  UNL     1       3.775   1.318   2.066  1.00  0.00           H  
HETATM   23  H3  UNL     1       4.055   3.378  -0.251  1.00  0.00           H  
HETATM   24  H4  UNL     1       1.564   2.160  -1.487  1.00  0.00           H  
HETATM   25  H5  UNL     1      -0.968  -1.544  -2.306  1.00  0.00           H  
HETATM   26  H6  UNL     1      -1.482   1.168  -1.852  1.00  0.00           H  
HETATM   27  H7  UNL     1      -3.104   2.424  -0.579  1.00  0.00           H  
HETATM   28  H8  UNL     1      -4.550   2.603   1.300  1.00  0.00           H  
HETATM   29  H9  UNL     1      -3.352  -0.710   2.249  1.00  0.00           H  
HETATM   30  H10 UNL     1      -1.696  -2.006   0.962  1.00  0.00           H  
HETATM   31  H11 UNL     1      -0.554  -3.117  -0.308  1.00  0.00           H  
HETATM   32  H12 UNL     1       1.441  -2.480  -2.227  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   19
CONECT    3    4    4    9
CONECT    4    5   21
CONECT    5    6    6   22
CONECT    6    7    8
CONECT    7   23
CONECT    8    9    9   24
CONECT    9   10
CONECT   10   11
CONECT   11   12   19   25
CONECT   12   13   13   18
CONECT   13   14   26
CONECT   14   15   15   27
CONECT   15   16   17
CONECT   16   28
CONECT   17   18   18   29
CONECT   18   30
CONECT   19   20   31
CONECT   20   32
END

HMDB0037254
     RDKit          3D
Garbanzol
 32 34  0  0  0  0  0  0  0  0999 V2000
    1.6849   -2.9178    0.9821 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360   -2.0486    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7640   -0.6983    0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6268   -0.2747    1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1111    1.0053    1.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415    1.8983    0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906    3.2092    0.2702 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8757    1.4874   -0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810    0.2016   -0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5221   -0.2686   -1.7085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -1.2152   -1.3710 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4622   -0.5405   -0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8828    0.7194   -0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7988    1.4459   -0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3393    0.9478    0.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2781    1.6940    1.6396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9323   -0.2998    1.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0016   -1.0359    0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1678   -2.4153   -0.7385 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8061   -3.1207   -1.7865 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9342   -0.9688    2.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7745    1.3184    2.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549    3.3776   -0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5641    2.1599   -1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9677   -1.5439   -2.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819    1.1684   -1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1040    2.4242   -0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5502    2.6031    1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3523   -0.7097    2.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6965   -2.0064    0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5536   -3.1167   -0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412   -2.4796   -2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  1  0
 19  2  1  0
  9  3  1  0
 18 12  1  0
  4 21  1  0
  5 22  1  0
  7 23  1  0
  8 24  1  0
 11 25  1  6
 13 26  1  0
 14 27  1  0
 16 28  1  0
 17 29  1  0
 18 30  1  0
 19 31  1  1
 20 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,7,4'-Trihydroxyflavanone	ChEBI
(2R,3R)-2,3-Dihydro-3,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one	HMDB
(2R,3R)-3,4',7-Trihydroxyflavanone	HMDB
(2R,3R)-3,4’,7-trihydroxyflavanone	HMDB
(2R-trans)-3,4',7-Trihydroxyflavanone	HMDB
(2R-trans)-3,4’,7-trihydroxyflavanone	HMDB
3,7,4’-trihydroxyflavanone	HMDB
Garbanzol	HMDB

Chemical Formula

C₁₅H₁₂O₅

Average Molecular Weight

272.256

Monoisotopic Molecular Weight

272.068473486

IUPAC Name

(2R,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

3,7,4'-trihydroxyflavanone

CAS Registry Number

1226-22-8

SMILES

O[C@@H]1[C@H](OC2=C(C=CC(O)=C2)C1=O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,14-17,19H/t14-,15+/m0/s1

InChI Key

VRTGGIJPIYOHGT-LSDHHAIUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavanonols. Flavanonols are compounds containing a flavan-3-one moiety, with a structure characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran bearing a hydroxyl group and a ketone at the carbon C2 and C3, respectively.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Flavanonols

Alternative Parents

Substituents

3-hydroxyflavonoid
4'-hydroxyflavonoid
7-hydroxyflavonoid
Flavanonol
Hydroxyflavonoid
Chromone
Chromane
Benzopyran
1-benzopyran
Aryl alkyl ketone
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Secondary alcohol
Ketone
Ether
Organoheterocyclic compound
Oxacycle
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

trihydroxyflavanone (CHEBI:27587 )
dihydroflavonols (CHEBI:27587 )
Dihyroflavonols (C09751 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037254)
Cytoplasm (HMDB: HMDB0037254)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Vegetable

Cabbage

Onion-family vegetable

Root vegetable

Shoot vegetable

Leaf vegetable

Common beet (FooDB: FOOD00025)
Endive (FooDB: FOOD00048)
Rocket salad (ssp.) (FooDB: FOOD00077)
Swamp cabbage (FooDB: FOOD00091)
Lettuce (FooDB: FOOD00095)
Garden cress (FooDB: FOOD00099)
Spinach (FooDB: FOOD00178)
Swiss chard (FooDB: FOOD00237)
Chicory leaves (FooDB: FOOD00250)
Garland chrysanthemum (FooDB: FOOD00333)
Corn salad (FooDB: FOOD00340)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
Malabar spinach (FooDB: FOOD00404)
New Zealand spinach (FooDB: FOOD00415)
Yautia (FooDB: FOOD00510)
Ostrich fern (FooDB: FOOD00556)
Romaine lettuce (FooDB: FOOD00888)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)

Fruit vegetable

Pepper (FooDB: FOOD00040)
Olive (FooDB: FOOD00121)
Avocado (FooDB: FOOD00130)
Garden tomato (FooDB: FOOD00171)
Cherry tomato (FooDB: FOOD00172)
Garden tomato (var.) (FooDB: FOOD00173)
Eggplant (FooDB: FOOD00174)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Groundcherry (FooDB: FOOD00371)
Pepper (C. frutescens) (FooDB: FOOD00428)
Mexican groundcherry (FooDB: FOOD00491)
Pepper (C. pubescens) (FooDB: FOOD00849)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Orange bell pepper (FooDB: FOOD00879)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)

Tuber

Stalk vegetable

Other vegetable

Giant butterbur (FooDB: FOOD00314)
Carob (FooDB: FOOD00321)
Chinese water chestnut (FooDB: FOOD00332)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Nopal (FooDB: FOOD00416)
Okra (FooDB: FOOD00420)
Sesbania flower (FooDB: FOOD00469)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Heart of palm (FooDB: FOOD00718)
Tree fern (FooDB: FOOD00797)

Mushroom

Castanospermum australe (FooDB: FOOD00893)
Gentiana lutea (FooDB: FOOD00894)
Juniperus communis (FooDB: FOOD00895)
Albizia gummifera (FooDB: FOOD00896)

Fruit

Tropical fruit

Citrus

Lime (FooDB: FOOD00053)
Lemon (FooDB: FOOD00054)
Pummelo (FooDB: FOOD00055)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Sweet orange (FooDB: FOOD00057)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Grapefruit (FooDB: FOOD00256)
Persian lime (FooDB: FOOD00543)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)

Pome

Berry

Black crowberry (FooDB: FOOD00075)
Strawberry (FooDB: FOOD00083)
Black huckleberry (FooDB: FOOD00084)
Sea-buckthornberry (FooDB: FOOD00087)
Mulberry (FooDB: FOOD00116)
Black mulberry (FooDB: FOOD00117)
Black chokeberry (FooDB: FOOD00136)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Cloudberry (FooDB: FOOD00161)
Red raspberry (FooDB: FOOD00162)
Black raspberry (FooDB: FOOD00163)
Black elderberry (FooDB: FOOD00166)
Rowanberry (FooDB: FOOD00176)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
American cranberry (FooDB: FOOD00192)
Bilberry (FooDB: FOOD00193)
Lingonberry (FooDB: FOOD00194)
Muscadine grape (FooDB: FOOD00203)
Common grape (FooDB: FOOD00204)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Elderberry (FooDB: FOOD00358)
Grape (FooDB: FOOD00369)
Alaska blueberry (FooDB: FOOD00380)
Loganberry (FooDB: FOOD00400)
Ohelo berry (FooDB: FOOD00419)
Salmonberry (FooDB: FOOD00456)
Strawberry guava (FooDB: FOOD00482)
Boysenberry (FooDB: FOOD00542)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Green grape (FooDB: FOOD00964)
Red grape (FooDB: FOOD00965)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Wampee (FooDB: FOOD00980)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)

Other fruit

Fig (FooDB: FOOD00081)
Date (FooDB: FOOD00135)
Jujube (FooDB: FOOD00388)

Drupe

Prunus (Cherry, Plum) (FooDB: FOOD00143)
Apricot (FooDB: FOOD00144)
Sweet cherry (FooDB: FOOD00145)
Sour cherry (FooDB: FOOD00146)
European plum (FooDB: FOOD00147)
Peach (FooDB: FOOD00149)
Nectarine (FooDB: FOOD00229)
Peach (var.) (FooDB: FOOD00230)
Common chokecherry (FooDB: FOOD00562)

Nut

Cashew nut (FooDB: FOOD00011)
Peanut (FooDB: FOOD00016)
Brazil nut (FooDB: FOOD00024)
Pecan nut (FooDB: FOOD00044)
Chestnut (FooDB: FOOD00045)
Common hazelnut (FooDB: FOOD00062)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Almond (FooDB: FOOD00148)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hazelnut (FooDB: FOOD00376)
Hickory nut (FooDB: FOOD00377)
Japanese chestnut (FooDB: FOOD00385)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Macadamia nut (FooDB: FOOD00525)
Walnut (FooDB: FOOD00608)

Cereal and cereal product

Cereal

Cereal product

Pasta (FooDB: FOOD00273)
Bulgur (FooDB: FOOD00741)
Semolina (FooDB: FOOD00745)
Flour (FooDB: FOOD00799)

Dough

Sourdough (FooDB: FOOD00275)

Leavened bread

Flat bread

Other bread

Potato bread (FooDB: FOOD00811)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Pulse

Pea

Lentil

Lentils (FooDB: FOOD00098)

Other pulse

Lupine (FooDB: FOOD00104)
White lupine (FooDB: FOOD00403)

Bean

Green lentil (FooDB: FOOD00970)

Gourd

Watermelon (FooDB: FOOD00052)
Muskmelon (FooDB: FOOD00064)
Cucumber (FooDB: FOOD00065)
Cucurbita (FooDB: FOOD00066)
Bitter gourd (FooDB: FOOD00115)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Calabash (FooDB: FOOD00318)
Chayote (FooDB: FOOD00325)
Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Soy sauce (FooDB: FOOD00694)
Miso (FooDB: FOOD00695)
Tofu (FooDB: FOOD00696)
Soy milk (FooDB: FOOD00736)
Soy cream (FooDB: FOOD00784)

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)
Greenthread tea (FooDB: FOOD00820)

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Dish

Other dish

Tostada shell (FooDB: FOOD00992)
Taco shell (FooDB: FOOD00991)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Flavonoid Biosynthesis (PathBank: SMP0012021)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	207 - 208 °C	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	0.7 g/L	ALOGPS
logP	1.4	ALOGPS
logP	1.77	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	7.69	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	70.65 m³·mol⁻¹	ChemAxon
Polarizability	27.23 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	168.808	30932474
DeepCCS	[M-H]-	166.45	30932474
DeepCCS	[M-2H]-	200.724	30932474
DeepCCS	[M+Na]+	175.839	30932474
AllCCS	[M+H]+	163.8	32859911
AllCCS	[M+H-H2O]+	159.9	32859911
AllCCS	[M+NH4]+	167.3	32859911
AllCCS	[M+Na]+	168.4	32859911
AllCCS	[M-H]-	163.3	32859911
AllCCS	[M+Na-2H]-	162.8	32859911
AllCCS	[M+HCOO]-	162.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Garbanzol	O[C@@H]1[C@H](OC2=C(C=CC(O)=C2)C1=O)C1=CC=C(O)C=C1	3884.8	Standard polar	33892256
Garbanzol	O[C@@H]1[C@H](OC2=C(C=CC(O)=C2)C1=O)C1=CC=C(O)C=C1	2686.2	Standard non polar	33892256
Garbanzol	O[C@@H]1[C@H](OC2=C(C=CC(O)=C2)C1=O)C1=CC=C(O)C=C1	2792.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Garbanzol,1TMS,isomer #1	C[Si](C)(C)O[C@H]1C(=O)C2=CC=C(O)C=C2O[C@@H]1C1=CC=C(O)C=C1	2726.6	Semi standard non polar	33892256
Garbanzol,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C2C(=O)[C@H](O)[C@@H](C3=CC=C(O)C=C3)OC2=C1	2760.8	Semi standard non polar	33892256
Garbanzol,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC=C3C(=O)[C@@H]2O)C=C1	2727.9	Semi standard non polar	33892256
Garbanzol,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(=O)[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O)C=C3)OC2=C1	2677.7	Semi standard non polar	33892256
Garbanzol,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC=C3C(=O)[C@@H]2O[Si](C)(C)C)C=C1	2648.5	Semi standard non polar	33892256
Garbanzol,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC=C3C(=O)[C@@H]2O)C=C1	2787.9	Semi standard non polar	33892256
Garbanzol,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC=C3C(=O)[C@@H]2O[Si](C)(C)C)C=C1	2688.9	Semi standard non polar	33892256
Garbanzol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C(=O)C2=CC=C(O)C=C2O[C@@H]1C1=CC=C(O)C=C1	2998.4	Semi standard non polar	33892256
Garbanzol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=O)[C@H](O)[C@@H](C3=CC=C(O)C=C3)OC2=C1	3029.0	Semi standard non polar	33892256
Garbanzol,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC=C3C(=O)[C@@H]2O)C=C1	3011.5	Semi standard non polar	33892256
Garbanzol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC=C(O)C=C3)OC2=C1	3167.9	Semi standard non polar	33892256
Garbanzol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC=C3C(=O)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1	3155.5	Semi standard non polar	33892256
Garbanzol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C(=O)[C@@H]2O)C=C1	3303.9	Semi standard non polar	33892256
Garbanzol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C(=O)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1	3409.1	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 - Garbanzol GC-MS (1 TMS) - 70eV, Positive	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garbanzol GC-MS (1 TMS) - 70eV, Positive	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garbanzol GC-MS (1 TMS) - 70eV, Positive	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garbanzol GC-MS (2 TMS) - 70eV, Positive	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garbanzol GC-MS (2 TMS) - 70eV, Positive	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garbanzol GC-MS (2 TMS) - 70eV, Positive	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garbanzol GC-MS (3 TMS) - 70eV, Positive	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garbanzol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garbanzol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Garbanzol 10V, Positive-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garbanzol 20V, Positive-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garbanzol 40V, Positive-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garbanzol 10V, Negative-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garbanzol 20V, Negative-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garbanzol 40V, Negative-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garbanzol 10V, Positive-QTOF	splash10-00di-0090000000-105ebbdeec4c9fc3ae6f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garbanzol 20V, Positive-QTOF	splash10-007a-0940000000-8197f82f5060d407c2fc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garbanzol 40V, Positive-QTOF	splash10-000i-0900000000-2b2bf546a1dc97f21c77	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garbanzol 10V, Negative-QTOF	splash10-00di-0090000000-ef3c85d68f246f25c912	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garbanzol 20V, Negative-QTOF	splash10-00dr-0790000000-ab5b9a15cc985953b89b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garbanzol 40V, Negative-QTOF	splash10-000i-0900000000-87a91c3daa550cbd6114	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Garbanzol

METLIN ID

Not Available

PubChem Compound

442410

PDB ID

Not Available

ChEBI ID

27587

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 Garbanzol (HMDB0037254)

MOL for HMDB0037254 (Garbanzol)

3D MOL for HMDB0037254 (Garbanzol)

3D SDF for HMDB0037254 (Garbanzol)

3D-SDF for HMDB0037254 (Garbanzol)

PDB for HMDB0037254 (Garbanzol)

3D PDB for HMDB0037254 (Garbanzol)

SMILES for HMDB0037254 (Garbanzol)

INCHI for HMDB0037254 (Garbanzol)

Structure for HMDB0037254 (Garbanzol)

3D Structure for HMDB0037254 (Garbanzol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra