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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:12 UTC

Update Date

2022-03-07 02:52:42 UTC

HMDB ID

HMDB0030813

Secondary Accession Numbers

HMDB30813

Metabolite Identification

Common Name

Cassiachromone

Description

Cassiachromone belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety. Based on a literature review very few articles have been published on Cassiachromone.

Structure

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

HMDB0030813
     RDKit          3D
Cassiachromone
 29 30  0  0  0  0  0  0  0  0999 V2000
    3.0280    1.9413   -0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8406    0.4984   -0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -0.0776    0.5692 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0559   -0.4168   -1.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9656   -0.9443   -0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1434   -2.1014    0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1859   -2.5859    1.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4394   -3.7486    1.8676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9889   -1.9222    1.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2297   -0.7645    0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3758   -0.1424    0.7216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6431    0.9575    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9661    1.6330    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7394    1.5058   -0.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5151    0.8216   -0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3057    1.2989   -1.7511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2296   -0.3104   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8462    2.4210   -1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682    2.1926   -0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310    2.3632    0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818   -1.2809   -1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268   -0.1337   -2.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0996   -2.6241    0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2685   -4.0938    2.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7526   -2.2995    1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7060    0.8989    0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3372    2.0743   -0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8119    2.4364    1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993    2.4033   -1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17  5  1  0
 17 10  2  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  4 22  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
 13 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
M  END


  Mrv0541 05061305312D          

 17 18  0  0  0  0            999 V2000
    4.2868    3.3000    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
    3.5724    2.0625    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
    4.2868    0.8250    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    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
    2.8579    0.0000    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
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  3  1  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  4  1  0  0  0  0
 12  6  1  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14  7  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  2  0  0  0  0
 17  8  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030813

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)CC1=CC(O)=CC2=C1C(=O)C=C(C)O2

> <INCHI_IDENTIFIER>
InChI=1S/C13H12O4/c1-7(14)3-9-5-10(15)6-12-13(9)11(16)4-8(2)17-12/h4-6,15H,3H2,1-2H3

> <INCHI_KEY>
YMCXDPKFRCHLPK-UHFFFAOYSA-N

> <FORMULA>
C13H12O4

> <MOLECULAR_WEIGHT>
232.232

> <EXACT_MASS>
232.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.55494381796544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
1.5353617596666673

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.655121360190318

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.4497226495951105

> <JCHEM_PKA_STRONGEST_BASIC>
-5.334013544969597

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
63.94680000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-2-methyl-5-(2-oxopropyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030813
     RDKit          3D
Cassiachromone
 29 30  0  0  0  0  0  0  0  0999 V2000
    3.0280    1.9413   -0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8406    0.4984   -0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -0.0776    0.5692 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0559   -0.4168   -1.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9656   -0.9443   -0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1434   -2.1014    0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1859   -2.5859    1.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4394   -3.7486    1.8676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9889   -1.9222    1.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2297   -0.7645    0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3758   -0.1424    0.7216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6431    0.9575    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9661    1.6330    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7394    1.5058   -0.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5151    0.8216   -0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3057    1.2989   -1.7511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2296   -0.3104   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8462    2.4210   -1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682    2.1926   -0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310    2.3632    0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818   -1.2809   -1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268   -0.1337   -2.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0996   -2.6241    0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2685   -4.0938    2.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7526   -2.2995    1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7060    0.8989    0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3372    2.0743   -0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8119    2.4364    1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993    2.4033   -1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17  5  1  0
 17 10  2  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  4 22  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
 13 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  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       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   1.540   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       8.002   4.620   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       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    7    9                                                       
CONECT    4    8   11                                                       
CONECT    5    9   10                                                       
CONECT    6   10   12                                                       
CONECT    7    1    3   14                                                  
CONECT    8    2    4   17                                                  
CONECT    9    3    5   13                                                  
CONECT   10    5    6   15                                                  
CONECT   11    4   13   16                                                  
CONECT   12    6   13   17                                                  
CONECT   13    9   11   12                                                  
CONECT   14    7                                                            
CONECT   15   10                                                            
CONECT   16   11                                                            
CONECT   17    8   12                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0030813
HETATM    1  C1  UNL     1       3.028   1.941  -0.408  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.841   0.498  -0.366  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.445  -0.078   0.569  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.056  -0.417  -1.231  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.966  -0.944  -0.440  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.143  -2.101   0.305  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.186  -2.586   1.159  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.439  -3.749   1.868  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.989  -1.922   1.295  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.230  -0.764   0.578  1.00  0.00           C  
HETATM   11  O3  UNL     1      -2.376  -0.142   0.722  1.00  0.00           O  
HETATM   12  C9  UNL     1      -2.643   0.958   0.052  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.966   1.633   0.248  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.739   1.506  -0.827  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.515   0.822  -0.965  1.00  0.00           C  
HETATM   16  O4  UNL     1       0.306   1.299  -1.751  1.00  0.00           O  
HETATM   17  C13 UNL     1      -0.230  -0.310  -0.279  1.00  0.00           C  
HETATM   18  H1  UNL     1       2.846   2.421  -1.381  1.00  0.00           H  
HETATM   19  H2  UNL     1       4.068   2.193  -0.062  1.00  0.00           H  
HETATM   20  H3  UNL     1       2.331   2.363   0.397  1.00  0.00           H  
HETATM   21  H4  UNL     1       2.782  -1.281  -1.394  1.00  0.00           H  
HETATM   22  H5  UNL     1       1.927  -0.134  -2.273  1.00  0.00           H  
HETATM   23  H6  UNL     1       2.100  -2.624   0.180  1.00  0.00           H  
HETATM   24  H7  UNL     1      -0.268  -4.094   2.495  1.00  0.00           H  
HETATM   25  H8  UNL     1      -1.753  -2.299   1.974  1.00  0.00           H  
HETATM   26  H9  UNL     1      -4.706   0.899   0.607  1.00  0.00           H  
HETATM   27  H10 UNL     1      -4.337   2.074  -0.679  1.00  0.00           H  
HETATM   28  H11 UNL     1      -3.812   2.436   1.015  1.00  0.00           H  
HETATM   29  H12 UNL     1      -1.899   2.403  -1.409  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    3    4
CONECT    4    5   21   22
CONECT    5    6    6   17
CONECT    6    7   23
CONECT    7    8    9    9
CONECT    8   24
CONECT    9   10   25
CONECT   10   11   17   17
CONECT   11   12
CONECT   12   13   14   14
CONECT   13   26   27   28
CONECT   14   15   29
CONECT   15   16   16   17
END

HMDB0030813
     RDKit          3D
Cassiachromone
 29 30  0  0  0  0  0  0  0  0999 V2000
    3.0280    1.9413   -0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8406    0.4984   -0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -0.0776    0.5692 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0559   -0.4168   -1.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9656   -0.9443   -0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1434   -2.1014    0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1859   -2.5859    1.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4394   -3.7486    1.8676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9889   -1.9222    1.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2297   -0.7645    0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3758   -0.1424    0.7216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6431    0.9575    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9661    1.6330    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7394    1.5058   -0.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5151    0.8216   -0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3057    1.2989   -1.7511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2296   -0.3104   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8462    2.4210   -1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682    2.1926   -0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310    2.3632    0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818   -1.2809   -1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268   -0.1337   -2.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0996   -2.6241    0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2685   -4.0938    2.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7526   -2.2995    1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7060    0.8989    0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3372    2.0743   -0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8119    2.4364    1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993    2.4033   -1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17  5  1  0
 17 10  2  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  4 22  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
 13 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Acetonyl-7-hydroxy-2-methylchromone	HMDB
2-Methyl-5-acetonyl-7-hydroxychromone	HMDB
5-Acetonyl-7-hydroxy-2-methyl-chromone	HMDB
5-Acetonyl-7-hydroxy-2-methylchromone, 8ci	HMDB
7-Hydroxy-2-methyl-5-(2-oxopropyl)-4H-1-benzopyran-4-one, 9ci	HMDB

Chemical Formula

C₁₃H₁₂O₄

Average Molecular Weight

232.232

Monoisotopic Molecular Weight

232.073558872

IUPAC Name

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

Traditional Name

7-hydroxy-2-methyl-5-(2-oxopropyl)chromen-4-one

CAS Registry Number

28955-30-8

SMILES

CC(=O)CC1=CC(O)=CC2=C1C(=O)C=C(C)O2

InChI Identifier

InChI=1S/C13H12O4/c1-7(14)3-9-5-10(15)6-12-13(9)11(16)4-8(2)17-12/h4-6,15H,3H2,1-2H3

InChI Key

YMCXDPKFRCHLPK-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
Ketone
Oxacycle
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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: HMDB0030813)
Cytoplasm (HMDB: HMDB0030813)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030813)

Source

Endogenous

Endogenous (HMDB: HMDB0030813)

Plant

Plant (HMDB: HMDB0030813)

Exogenous

Food

Food (HMDB: HMDB0030813)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Exogenous (HMDB: HMDB0030813)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	210 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	8886 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	0.41 g/L	ALOGPS
logP	2.15	ALOGPS
logP	1.54	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	6.45	ChemAxon
pKa (Strongest Basic)	-5.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	63.95 m³·mol⁻¹	ChemAxon
Polarizability	23.55 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]+	154.541	31661259
DarkChem	[M-H]-	154.199	31661259
DeepCCS	[M+H]+	154.373	30932474
DeepCCS	[M-H]-	152.015	30932474
DeepCCS	[M-2H]-	185.443	30932474
DeepCCS	[M+Na]+	160.466	30932474
AllCCS	[M+H]+	150.2	32859911
AllCCS	[M+H-H2O]+	146.2	32859911
AllCCS	[M+NH4]+	154.0	32859911
AllCCS	[M+Na]+	155.1	32859911
AllCCS	[M-H]-	153.5	32859911
AllCCS	[M+Na-2H]-	153.4	32859911
AllCCS	[M+HCOO]-	153.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.81 minutes	32390414
Predicted by Siyang on May 30, 2022	10.5002 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.34 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1324.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	299.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	137.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	168.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	100.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	356.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	524.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	100.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	804.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	353.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1198.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	299.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	260.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	372.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	266.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	27.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cassiachromone	CC(=O)CC1=CC(O)=CC2=C1C(=O)C=C(C)O2	3286.4	Standard polar	33892256
Cassiachromone	CC(=O)CC1=CC(O)=CC2=C1C(=O)C=C(C)O2	2189.0	Standard non polar	33892256
Cassiachromone	CC(=O)CC1=CC(O)=CC2=C1C(=O)C=C(C)O2	2274.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cassiachromone,1TMS,isomer #1	CC(=O)CC1=CC(O[Si](C)(C)C)=CC2=C1C(=O)C=C(C)O2	2206.9	Semi standard non polar	33892256
Cassiachromone,1TMS,isomer #2	CC(=CC1=CC(O)=CC2=C1C(=O)C=C(C)O2)O[Si](C)(C)C	2323.3	Semi standard non polar	33892256
Cassiachromone,1TMS,isomer #3	C=C(CC1=CC(O)=CC2=C1C(=O)C=C(C)O2)O[Si](C)(C)C	2273.2	Semi standard non polar	33892256
Cassiachromone,2TMS,isomer #1	CC(=CC1=CC(O[Si](C)(C)C)=CC2=C1C(=O)C=C(C)O2)O[Si](C)(C)C	2402.1	Semi standard non polar	33892256
Cassiachromone,2TMS,isomer #1	CC(=CC1=CC(O[Si](C)(C)C)=CC2=C1C(=O)C=C(C)O2)O[Si](C)(C)C	2369.8	Standard non polar	33892256
Cassiachromone,2TMS,isomer #2	C=C(CC1=CC(O[Si](C)(C)C)=CC2=C1C(=O)C=C(C)O2)O[Si](C)(C)C	2332.8	Semi standard non polar	33892256
Cassiachromone,2TMS,isomer #2	C=C(CC1=CC(O[Si](C)(C)C)=CC2=C1C(=O)C=C(C)O2)O[Si](C)(C)C	2249.4	Standard non polar	33892256
Cassiachromone,1TBDMS,isomer #1	CC(=O)CC1=CC(O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C=C(C)O2	2462.9	Semi standard non polar	33892256
Cassiachromone,1TBDMS,isomer #2	CC(=CC1=CC(O)=CC2=C1C(=O)C=C(C)O2)O[Si](C)(C)C(C)(C)C	2580.9	Semi standard non polar	33892256
Cassiachromone,1TBDMS,isomer #3	C=C(CC1=CC(O)=CC2=C1C(=O)C=C(C)O2)O[Si](C)(C)C(C)(C)C	2520.6	Semi standard non polar	33892256
Cassiachromone,2TBDMS,isomer #1	CC(=CC1=CC(O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C=C(C)O2)O[Si](C)(C)C(C)(C)C	2878.7	Semi standard non polar	33892256
Cassiachromone,2TBDMS,isomer #1	CC(=CC1=CC(O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C=C(C)O2)O[Si](C)(C)C(C)(C)C	2801.5	Standard non polar	33892256
Cassiachromone,2TBDMS,isomer #2	C=C(CC1=CC(O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C=C(C)O2)O[Si](C)(C)C(C)(C)C	2799.5	Semi standard non polar	33892256
Cassiachromone,2TBDMS,isomer #2	C=C(CC1=CC(O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C=C(C)O2)O[Si](C)(C)C(C)(C)C	2668.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cassiachromone GC-MS (Non-derivatized) - 70eV, Positive	splash10-000l-2910000000-c9ce848a7d4098502832	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassiachromone GC-MS (1 TMS) - 70eV, Positive	splash10-03di-3090000000-a029aa553ec6c4682138	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cassiachromone 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 - Cassiachromone 10V, Positive-QTOF	splash10-00lr-0090000000-b805cd98f43c5a550c28	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cassiachromone 20V, Positive-QTOF	splash10-0159-0290000000-96fd8c6c418c7c67139c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cassiachromone 40V, Positive-QTOF	splash10-0002-1910000000-20ace327731e463799b5	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cassiachromone 10V, Negative-QTOF	splash10-001i-0090000000-b315ba64bf9426aa82e4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cassiachromone 20V, Negative-QTOF	splash10-001i-0290000000-8bea5cbb752d19c7c362	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cassiachromone 40V, Negative-QTOF	splash10-01pd-3930000000-890352bd2f8e741885fa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cassiachromone 10V, Positive-QTOF	splash10-001r-0790000000-e7c9a290d3b164ff6ecb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cassiachromone 20V, Positive-QTOF	splash10-000i-0930000000-0e8762be776456e658fd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cassiachromone 40V, Positive-QTOF	splash10-007a-0900000000-8baf0dbe73e3166361f5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cassiachromone 10V, Negative-QTOF	splash10-001r-0590000000-e0719e01d4f2c6ad5735	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cassiachromone 20V, Negative-QTOF	splash10-000i-0920000000-7059011dd9ded57142ef	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cassiachromone 40V, Negative-QTOF	splash10-00kb-1920000000-3d8682603f6a1f827979	2021-09-22	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

FDB002769

KNApSAcK ID

C00046588

Chemspider ID

4477789

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5319500

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1822981

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 Cassiachromone (HMDB0030813)

MOL for HMDB0030813 (Cassiachromone)

3D MOL for HMDB0030813 (Cassiachromone)

3D SDF for HMDB0030813 (Cassiachromone)

3D-SDF for HMDB0030813 (Cassiachromone)

PDB for HMDB0030813 (Cassiachromone)

3D PDB for HMDB0030813 (Cassiachromone)

SMILES for HMDB0030813 (Cassiachromone)

INCHI for HMDB0030813 (Cassiachromone)

Structure for HMDB0030813 (Cassiachromone)

3D Structure for HMDB0030813 (Cassiachromone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra