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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:43:37 UTC

Update Date

2022-03-07 02:54:36 UTC

HMDB ID

HMDB0035712

Secondary Accession Numbers

HMDB35712

Metabolite Identification

Common Name

Aloesol

Description

Aloesol belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety. Aloesol has been detected, but not quantified in, green vegetables. This could make aloesol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Aloesol.

Structure

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

HMDB0035712
     RDKit          3D
Aloesol
 31 32  0  0  0  0  0  0  0  0999 V2000
   -3.3257   -0.7981    1.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8093   -0.0141    0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6819    0.7622   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1422    1.4597   -1.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0151    2.2302   -2.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8095    1.4062   -1.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9432    0.6470   -0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3380    0.5922   -1.1382 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294   -0.1011   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391   -0.0635   -0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5977   -0.8070   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5854   -0.2269    1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8868   -0.6161   -0.5777 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609   -0.8300    0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -0.8344    0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.4905    1.9178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4557   -0.0802    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2488   -1.8962    1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9495   -0.4387    2.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4427   -0.6163    1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7139    0.7796   -0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6437    2.7550   -2.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4249    1.9660   -2.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447   -0.4619   -1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    1.0128   -1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4305   -1.9015   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7522    0.4994    1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5566   -1.0055    2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5126    0.3988    1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9212   -0.8925   -1.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248   -1.4346    1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  9 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17  2  1  0
 17  7  2  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  5 22  1  0
  6 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
M  END


  Mrv0541 05061308402D          

 17 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
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    5.0013    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
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  2  0  0  0  0
 10  4  1  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
 12  5  1  0  0  0  0
 13  7  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 11  2  0  0  0  0
 17 10  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035712

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)CC1=CC(=O)C2=C(O1)C=C(O)C=C2C

> <INCHI_IDENTIFIER>
InChI=1S/C13H14O4/c1-7-3-9(15)5-12-13(7)11(16)6-10(17-12)4-8(2)14/h3,5-6,8,14-15H,4H2,1-2H3

> <INCHI_KEY>
ZYCNQWOKCMJKEZ-UHFFFAOYSA-N

> <FORMULA>
C13H14O4

> <MOLECULAR_WEIGHT>
234.2479

> <EXACT_MASS>
234.089208936

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.51079327060559

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-2-(2-hydroxypropyl)-5-methyl-4H-chromen-4-one

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
1.5110341340000002

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.329672947461045

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.644485696525528

> <JCHEM_PKA_STRONGEST_BASIC>
-2.569310756199898

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
64.9572

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-2-(2-hydroxypropyl)-5-methylchromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035712
     RDKit          3D
Aloesol
 31 32  0  0  0  0  0  0  0  0999 V2000
   -3.3257   -0.7981    1.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8093   -0.0141    0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6819    0.7622   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1422    1.4597   -1.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0151    2.2302   -2.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8095    1.4062   -1.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9432    0.6470   -0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3380    0.5922   -1.1382 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294   -0.1011   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391   -0.0635   -0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5977   -0.8070   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5854   -0.2269    1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8868   -0.6161   -0.5777 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609   -0.8300    0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -0.8344    0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.4905    1.9178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4557   -0.0802    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2488   -1.8962    1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9495   -0.4387    2.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4427   -0.6163    1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7139    0.7796   -0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6437    2.7550   -2.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4249    1.9660   -2.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447   -0.4619   -1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    1.0128   -1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4305   -1.9015   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7522    0.4994    1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5566   -1.0055    2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5126    0.3988    1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9212   -0.8925   -1.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248   -1.4346    1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  9 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17  2  1  0
 17  7  2  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  5 22  1  0
  6 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   3.850   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  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    7    9                                                       
CONECT    4    8   10                                                       
CONECT    5    9   12                                                       
CONECT    6   10   11                                                       
CONECT    7    1    3   13                                                  
CONECT    8    2    4   14                                                  
CONECT    9    3    5   15                                                  
CONECT   10    4    6   17                                                  
CONECT   11    6   13   16                                                  
CONECT   12    5   13   17                                                  
CONECT   13    7   11   12                                                  
CONECT   14    8                                                            
CONECT   15    9                                                            
CONECT   16   11                                                            
CONECT   17   10   12                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0035712
HETATM    1  C1  UNL     1      -3.326  -0.798   1.643  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.809  -0.014   0.490  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.682   0.762  -0.281  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.142   1.460  -1.328  1.00  0.00           C  
HETATM    5  O1  UNL     1      -4.015   2.230  -2.092  1.00  0.00           O  
HETATM    6  C5  UNL     1      -1.809   1.406  -1.616  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.943   0.647  -0.866  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.338   0.592  -1.138  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.229  -0.101  -0.480  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.639  -0.063  -0.908  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.598  -0.807  -0.056  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.585  -0.227   1.338  1.00  0.00           C  
HETATM   13  O3  UNL     1       4.887  -0.616  -0.578  1.00  0.00           O  
HETATM   14  C11 UNL     1       0.761  -0.830   0.588  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.572  -0.834   0.951  1.00  0.00           C  
HETATM   16  O4  UNL     1      -1.010  -1.490   1.918  1.00  0.00           O  
HETATM   17  C13 UNL     1      -1.456  -0.080   0.213  1.00  0.00           C  
HETATM   18  H1  UNL     1      -3.249  -1.896   1.496  1.00  0.00           H  
HETATM   19  H2  UNL     1      -2.949  -0.439   2.618  1.00  0.00           H  
HETATM   20  H3  UNL     1      -4.443  -0.616   1.669  1.00  0.00           H  
HETATM   21  H4  UNL     1      -4.714   0.780  -0.027  1.00  0.00           H  
HETATM   22  H5  UNL     1      -3.644   2.755  -2.870  1.00  0.00           H  
HETATM   23  H6  UNL     1      -1.425   1.966  -2.444  1.00  0.00           H  
HETATM   24  H7  UNL     1       2.645  -0.462  -1.966  1.00  0.00           H  
HETATM   25  H8  UNL     1       2.908   1.013  -1.022  1.00  0.00           H  
HETATM   26  H9  UNL     1       3.430  -1.901  -0.035  1.00  0.00           H  
HETATM   27  H10 UNL     1       2.752   0.499   1.501  1.00  0.00           H  
HETATM   28  H11 UNL     1       3.557  -1.005   2.123  1.00  0.00           H  
HETATM   29  H12 UNL     1       4.513   0.399   1.501  1.00  0.00           H  
HETATM   30  H13 UNL     1       4.921  -0.892  -1.519  1.00  0.00           H  
HETATM   31  H14 UNL     1       1.425  -1.435   1.178  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    3   17
CONECT    3    4   21
CONECT    4    5    6    6
CONECT    5   22
CONECT    6    7   23
CONECT    7    8   17   17
CONECT    8    9
CONECT    9   10   14   14
CONECT   10   11   24   25
CONECT   11   12   13   26
CONECT   12   27   28   29
CONECT   13   30
CONECT   14   15   31
CONECT   15   16   16   17
END

HMDB0035712
     RDKit          3D
Aloesol
 31 32  0  0  0  0  0  0  0  0999 V2000
   -3.3257   -0.7981    1.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8093   -0.0141    0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6819    0.7622   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1422    1.4597   -1.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0151    2.2302   -2.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8095    1.4062   -1.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9432    0.6470   -0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3380    0.5922   -1.1382 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294   -0.1011   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391   -0.0635   -0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5977   -0.8070   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5854   -0.2269    1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8868   -0.6161   -0.5777 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609   -0.8300    0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -0.8344    0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.4905    1.9178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4557   -0.0802    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2488   -1.8962    1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9495   -0.4387    2.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4427   -0.6163    1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7139    0.7796   -0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6437    2.7550   -2.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4249    1.9660   -2.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447   -0.4619   -1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    1.0128   -1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4305   -1.9015   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7522    0.4994    1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5566   -1.0055    2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5126    0.3988    1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9212   -0.8925   -1.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248   -1.4346    1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  9 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17  2  1  0
 17  7  2  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  5 22  1  0
  6 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-Hydroxy-2-(2-hydroxypropyl)-5-methyl-4H-1-benzopyran-4-one, 9ci	HMDB
7-Hydroxy-2-(2-hydroxypropyl)-5-methylchromone	HMDB

Chemical Formula

C₁₃H₁₄O₄

Average Molecular Weight

234.2479

Monoisotopic Molecular Weight

234.089208936

IUPAC Name

7-hydroxy-2-(2-hydroxypropyl)-5-methyl-4H-chromen-4-one

Traditional Name

7-hydroxy-2-(2-hydroxypropyl)-5-methylchromen-4-one

CAS Registry Number

94356-35-1

SMILES

CC(O)CC1=CC(=O)C2=C(O1)C=C(O)C=C2C

InChI Identifier

InChI=1S/C13H14O4/c1-7-3-9(15)5-12-13(7)11(16)6-10(17-12)4-8(2)14/h3,5-6,8,14-15H,4H2,1-2H3

InChI Key

ZYCNQWOKCMJKEZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Chromones

Alternative Parents

Substituents

Chromone
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Secondary alcohol
Oxacycle
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0035712)
Cytoplasm (HMDB: HMDB0035712)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035712)

Source

Exogenous

Food

Food (HMDB: HMDB0035712)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0035712)

Not Available

Nutrient (HMDB: HMDB0035712)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	187.5 - 189 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	10260 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.65 g/L	ALOGPS
logP	1.65	ALOGPS
logP	1.51	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	6.64	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	64.96 m³·mol⁻¹	ChemAxon
Polarizability	24.51 Å³	ChemAxon
Number of Rings	2	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
DarkChem	[M+H]+	155.077	31661259
DarkChem	[M-H]-	153.375	31661259
DeepCCS	[M+H]+	152.34	30932474
DeepCCS	[M-H]-	149.982	30932474
DeepCCS	[M-2H]-	182.92	30932474
DeepCCS	[M+Na]+	158.434	30932474
AllCCS	[M+H]+	152.1	32859911
AllCCS	[M+H-H2O]+	148.1	32859911
AllCCS	[M+NH4]+	155.9	32859911
AllCCS	[M+Na]+	157.0	32859911
AllCCS	[M-H]-	154.6	32859911
AllCCS	[M+Na-2H]-	154.5	32859911
AllCCS	[M+HCOO]-	154.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Aloesol	CC(O)CC1=CC(=O)C2=C(O1)C=C(O)C=C2C	3471.6	Standard polar	33892256
Aloesol	CC(O)CC1=CC(=O)C2=C(O1)C=C(O)C=C2C	2263.4	Standard non polar	33892256
Aloesol	CC(O)CC1=CC(=O)C2=C(O1)C=C(O)C=C2C	2404.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Aloesol,1TMS,isomer #1	CC1=CC(O)=CC2=C1C(=O)C=C(CC(C)O[Si](C)(C)C)O2	2278.2	Semi standard non polar	33892256
Aloesol,1TMS,isomer #2	CC1=CC(O[Si](C)(C)C)=CC2=C1C(=O)C=C(CC(C)O)O2	2275.3	Semi standard non polar	33892256
Aloesol,2TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=CC2=C1C(=O)C=C(CC(C)O[Si](C)(C)C)O2	2304.5	Semi standard non polar	33892256
Aloesol,1TBDMS,isomer #1	CC1=CC(O)=CC2=C1C(=O)C=C(CC(C)O[Si](C)(C)C(C)(C)C)O2	2538.4	Semi standard non polar	33892256
Aloesol,1TBDMS,isomer #2	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C=C(CC(C)O)O2	2520.4	Semi standard non polar	33892256
Aloesol,2TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C=C(CC(C)O[Si](C)(C)C(C)(C)C)O2	2769.9	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 - Aloesol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ku-2930000000-76f98becdfaecd5a6858	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aloesol GC-MS (2 TMS) - 70eV, Positive	splash10-08fr-2459000000-b9788a3610c9538ae8be	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aloesol 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 - Aloesol 10V, Positive-QTOF	splash10-014i-0190000000-6e88eb769e119866236d	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aloesol 20V, Positive-QTOF	splash10-014i-1390000000-ee890a74f0924b4241c8	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aloesol 40V, Positive-QTOF	splash10-0udj-7920000000-8cc3b8be3299b8475444	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aloesol 10V, Negative-QTOF	splash10-001i-0390000000-4e33ec687442cbdba881	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aloesol 20V, Negative-QTOF	splash10-00m0-0690000000-8eaa09e6341136df36c7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aloesol 40V, Negative-QTOF	splash10-000b-2910000000-0bd251b9ef72b25047ed	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aloesol 10V, Negative-QTOF	splash10-001r-0890000000-bef3dad404acb54acaa0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aloesol 20V, Negative-QTOF	splash10-000i-0920000000-9a5f028f26b8562fb180	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aloesol 40V, Negative-QTOF	splash10-0k9x-2900000000-581e54e366f6528d35ca	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aloesol 10V, Positive-QTOF	splash10-00kr-0090000000-da8ba3053c0766174302	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aloesol 20V, Positive-QTOF	splash10-000b-8290000000-22471841537366ca37ba	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aloesol 40V, Positive-QTOF	splash10-05fs-1900000000-67da7379806866c4ffe3	2021-09-24	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

FDB014434

KNApSAcK ID

C00054589

Chemspider ID

4476842

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5318230

PDB ID

Not Available

ChEBI ID

174202

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1851091

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 Aloesol (HMDB0035712)

MOL for HMDB0035712 (Aloesol)

3D MOL for HMDB0035712 (Aloesol)

3D SDF for HMDB0035712 (Aloesol)

3D-SDF for HMDB0035712 (Aloesol)

PDB for HMDB0035712 (Aloesol)

3D PDB for HMDB0035712 (Aloesol)

SMILES for HMDB0035712 (Aloesol)

INCHI for HMDB0035712 (Aloesol)

Structure for HMDB0035712 (Aloesol)

3D Structure for HMDB0035712 (Aloesol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra