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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:36:19 UTC

Update Date

2022-11-23 22:29:21 UTC

HMDB ID

HMDB0259754

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Valone

Description

2-(3-methylbutanoyl)-2,3-dihydro-1H-indene-1,3-dione belongs to the class of organic compounds known as indanediones. Indanediones are compounds containing an indane ring bearing two ketone groups. Based on a literature review very few articles have been published on 2-(3-methylbutanoyl)-2,3-dihydro-1H-indene-1,3-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). Valone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Valone is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0259754
     RDKit          3D
VALONE
 31 32  0  0  0  0  0  0  0  0999 V2000
   -4.3141    0.8859    0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3334    0.4309   -0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4520   -1.0662   -0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9505    0.7478    0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8887    0.3486   -0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2034   -0.1728   -1.8959 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043    0.6051   -0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9239   -0.0794    0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2998   -0.4692    1.7912 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865   -0.2584    0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3976   -0.5003    1.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7240   -0.6333    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0452   -0.5192   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0582   -0.2781   -1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195   -0.1457   -0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905    0.1067   -1.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3526   -0.0790   -2.6657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8486    1.6629    1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5571    0.0373    1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2128    1.3505    0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702    0.8946   -1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1328   -1.4361   -1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5389   -1.3288   -0.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9015   -1.6184    0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8419    1.8286    0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8291    0.1907    1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7189    1.7013   -0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1300   -0.5857    2.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4858   -0.8235    1.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0629   -0.6142   -0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2752   -0.1825   -2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16  7  1  0
 15 10  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  7 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
M  END


  Mrv1572004221604172D          

 17 18  0  0  0  0            999 V2000
   -1.8212    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 11  2  0  0  0  0
 16 13  2  0  0  0  0
 17 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259754

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(=O)C1C(=O)C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H14O3/c1-8(2)7-11(15)12-13(16)9-5-3-4-6-10(9)14(12)17/h3-6,8,12H,7H2,1-2H3

> <INCHI_KEY>
PVWMAOPFDINGAY-UHFFFAOYSA-N

> <FORMULA>
C14H14O3

> <MOLECULAR_WEIGHT>
230.263

> <EXACT_MASS>
230.094294311

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
24.441088753421457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-methylbutanoyl)-2,3-dihydro-1H-indene-1,3-dione

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
2.7005430219999997

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3032733113325

> <JCHEM_PKA_STRONGEST_BASIC>
-7.328449875631685

> <JCHEM_POLAR_SURFACE_AREA>
51.21

> <JCHEM_REFRACTIVITY>
64.18330000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
valone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259754
     RDKit          3D
VALONE
 31 32  0  0  0  0  0  0  0  0999 V2000
   -4.3141    0.8859    0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3334    0.4309   -0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4520   -1.0662   -0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9505    0.7478    0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8887    0.3486   -0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2034   -0.1728   -1.8959 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043    0.6051   -0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9239   -0.0794    0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2998   -0.4692    1.7912 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865   -0.2584    0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3976   -0.5003    1.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7240   -0.6333    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0452   -0.5192   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0582   -0.2781   -1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195   -0.1457   -0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905    0.1067   -1.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3526   -0.0790   -2.6657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8486    1.6629    1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5571    0.0373    1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2128    1.3505    0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702    0.8946   -1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1328   -1.4361   -1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5389   -1.3288   -0.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9015   -1.6184    0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8419    1.8286    0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8291    0.1907    1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7189    1.7013   -0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1300   -0.5857    2.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4858   -0.8235    1.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0629   -0.6142   -0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2752   -0.1825   -2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16  7  1  0
 15 10  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  7 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      -3.400   5.510   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.400   2.843   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.090   4.177   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.630   4.177   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.090   1.509   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.650   0.132   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.650   5.553   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    9                                                       
CONECT    6    4   10                                                       
CONECT    7    8   11                                                       
CONECT    8    1    2    7                                                  
CONECT    9    5   10   13                                                  
CONECT   10    6    9   14                                                  
CONECT   11    7   12   15                                                  
CONECT   12   11   13   14                                                  
CONECT   13    9   12   16                                                  
CONECT   14   10   12   17                                                  
CONECT   15   11                                                            
CONECT   16   13                                                            
CONECT   17   14                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0259754
HETATM    1  C1  UNL     1      -4.314   0.886   0.696  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.333   0.431  -0.378  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.452  -1.066  -0.532  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.950   0.748   0.137  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.889   0.349  -0.828  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.203  -0.173  -1.896  1.00  0.00           O  
HETATM    7  C6  UNL     1       0.504   0.605  -0.444  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.924  -0.079   0.795  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.300  -0.469   1.791  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.387  -0.258   0.663  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.398  -0.500   1.577  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.724  -0.633   1.208  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.045  -0.519  -0.125  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.058  -0.278  -1.060  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.719  -0.146  -0.672  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.491   0.107  -1.429  1.00  0.00           C  
HETATM   17  O3  UNL     1       1.353  -0.079  -2.666  1.00  0.00           O  
HETATM   18  H1  UNL     1      -3.849   1.663   1.356  1.00  0.00           H  
HETATM   19  H2  UNL     1      -4.557   0.037   1.389  1.00  0.00           H  
HETATM   20  H3  UNL     1      -5.213   1.350   0.260  1.00  0.00           H  
HETATM   21  H4  UNL     1      -3.570   0.895  -1.336  1.00  0.00           H  
HETATM   22  H5  UNL     1      -3.133  -1.436  -1.515  1.00  0.00           H  
HETATM   23  H6  UNL     1      -4.539  -1.329  -0.389  1.00  0.00           H  
HETATM   24  H7  UNL     1      -2.901  -1.618   0.252  1.00  0.00           H  
HETATM   25  H8  UNL     1      -1.842   1.829   0.392  1.00  0.00           H  
HETATM   26  H9  UNL     1      -1.829   0.191   1.089  1.00  0.00           H  
HETATM   27  H10 UNL     1       0.719   1.701  -0.319  1.00  0.00           H  
HETATM   28  H11 UNL     1       3.130  -0.586   2.606  1.00  0.00           H  
HETATM   29  H12 UNL     1       5.486  -0.823   1.964  1.00  0.00           H  
HETATM   30  H13 UNL     1       6.063  -0.614  -0.468  1.00  0.00           H  
HETATM   31  H14 UNL     1       4.275  -0.182  -2.119  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    4   21
CONECT    3   22   23   24
CONECT    4    5   25   26
CONECT    5    6    6    7
CONECT    7    8   16   27
CONECT    8    9    9   10
CONECT   10   11   11   15
CONECT   11   12   28
CONECT   12   13   13   29
CONECT   13   14   30
CONECT   14   15   15   31
CONECT   15   16
CONECT   16   17   17
END

HMDB0259754
     RDKit          3D
VALONE
 31 32  0  0  0  0  0  0  0  0999 V2000
   -4.3141    0.8859    0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3334    0.4309   -0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4520   -1.0662   -0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9505    0.7478    0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8887    0.3486   -0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2034   -0.1728   -1.8959 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043    0.6051   -0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9239   -0.0794    0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2998   -0.4692    1.7912 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865   -0.2584    0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3976   -0.5003    1.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7240   -0.6333    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0452   -0.5192   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0582   -0.2781   -1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195   -0.1457   -0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905    0.1067   -1.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3526   -0.0790   -2.6657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8486    1.6629    1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5571    0.0373    1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2128    1.3505    0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702    0.8946   -1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1328   -1.4361   -1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5389   -1.3288   -0.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9015   -1.6184    0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8419    1.8286    0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8291    0.1907    1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7189    1.7013   -0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1300   -0.5857    2.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4858   -0.8235    1.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0629   -0.6142   -0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2752   -0.1825   -2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16  7  1  0
 15 10  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  7 27  1  0
 11 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
Valone	MeSH

Chemical Formula

C₁₄H₁₄O₃

Average Molecular Weight

230.263

Monoisotopic Molecular Weight

230.094294311

IUPAC Name

2-(3-methylbutanoyl)-2,3-dihydro-1H-indene-1,3-dione

Traditional Name

valone

CAS Registry Number

Not Available

SMILES

CC(C)CC(=O)C1C(=O)C2=CC=CC=C2C1=O

InChI Identifier

InChI=1S/C14H14O3/c1-8(2)7-11(15)12-13(16)9-5-3-4-6-10(9)14(12)17/h3-6,8,12H,7H2,1-2H3

InChI Key

PVWMAOPFDINGAY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indanediones. Indanediones are compounds containing an indane ring bearing two ketone groups.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Indanedione
Aryl alkyl ketone
Aryl ketone
1,3-diketone
1,3-dicarbonyl compound
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.32	ALOGPS
logP	2.7	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	2.3	ChemAxon
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	51.21 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	64.18 m³·mol⁻¹	ChemAxon
Polarizability	24.44 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
AllCCS	[M+H]+	150.995	32859911
AllCCS	[M+H-H2O]+	147.09	32859911
AllCCS	[M+Na]+	155.67	32859911
AllCCS	[M+NH4]+	154.625	32859911
AllCCS	[M-H]-	156.39	32859911
AllCCS	[M+Na-2H]-	156.391	32859911
AllCCS	[M+HCOO]-	156.502	32859911
DeepCCS	[M+H]+	157.518	30932474
DeepCCS	[M-H]-	155.16	30932474
DeepCCS	[M-2H]-	188.208	30932474
DeepCCS	[M+Na]+	164.386	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
VALONE	CC(C)CC(=O)C1C(=O)C2=CC=CC=C2C1=O	3020.1	Standard polar	33892256
VALONE	CC(C)CC(=O)C1C(=O)C2=CC=CC=C2C1=O	1843.0	Standard non polar	33892256
VALONE	CC(C)CC(=O)C1C(=O)C2=CC=CC=C2C1=O	1835.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
VALONE,1TMS,isomer #1	CC(C)CC(O[Si](C)(C)C)=C1C(=O)C2=CC=CC=C2C1=O	2029.4	Semi standard non polar	33892256
VALONE,1TMS,isomer #1	CC(C)CC(O[Si](C)(C)C)=C1C(=O)C2=CC=CC=C2C1=O	1972.5	Standard non polar	33892256
VALONE,1TMS,isomer #1	CC(C)CC(O[Si](C)(C)C)=C1C(=O)C2=CC=CC=C2C1=O	2426.4	Standard polar	33892256
VALONE,1TMS,isomer #2	CC(C)C=C(O[Si](C)(C)C)C1C(=O)C2=CC=CC=C2C1=O	2010.1	Semi standard non polar	33892256
VALONE,1TMS,isomer #2	CC(C)C=C(O[Si](C)(C)C)C1C(=O)C2=CC=CC=C2C1=O	2094.0	Standard non polar	33892256
VALONE,1TMS,isomer #2	CC(C)C=C(O[Si](C)(C)C)C1C(=O)C2=CC=CC=C2C1=O	2428.2	Standard polar	33892256
VALONE,1TBDMS,isomer #1	CC(C)CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)C2=CC=CC=C2C1=O	2270.3	Semi standard non polar	33892256
VALONE,1TBDMS,isomer #1	CC(C)CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)C2=CC=CC=C2C1=O	2179.0	Standard non polar	33892256
VALONE,1TBDMS,isomer #1	CC(C)CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)C2=CC=CC=C2C1=O	2552.9	Standard polar	33892256
VALONE,1TBDMS,isomer #2	CC(C)C=C(O[Si](C)(C)C(C)(C)C)C1C(=O)C2=CC=CC=C2C1=O	2227.3	Semi standard non polar	33892256
VALONE,1TBDMS,isomer #2	CC(C)C=C(O[Si](C)(C)C(C)(C)C)C1C(=O)C2=CC=CC=C2C1=O	2302.5	Standard non polar	33892256
VALONE,1TBDMS,isomer #2	CC(C)C=C(O[Si](C)(C)C(C)(C)C)C1C(=O)C2=CC=CC=C2C1=O	2555.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Valone GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-9710000000-08bc0d521a33b8dc0033	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Valone 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 - Valone 10V, Positive-QTOF	splash10-001i-1390000000-6a7a9a99868435825a55	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valone 20V, Positive-QTOF	splash10-00di-4920000000-f140a0fdfac0da06b32f	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valone 40V, Positive-QTOF	splash10-0ab9-6900000000-76981a25b7ef1fe5e7d9	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valone 10V, Negative-QTOF	splash10-004i-0290000000-81c13905943154f5f9fa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valone 20V, Negative-QTOF	splash10-002b-2940000000-0b9b4aae374b79c898fa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valone 40V, Negative-QTOF	splash10-0002-7900000000-79261ddeff54ba24b47e	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

6477

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Valone (HMDB0259754)

MOL for HMDB0259754 (Valone)

3D MOL for HMDB0259754 (Valone)

3D SDF for HMDB0259754 (Valone)

3D-SDF for HMDB0259754 (Valone)

PDB for HMDB0259754 (Valone)

3D PDB for HMDB0259754 (Valone)

SMILES for HMDB0259754 (Valone)

INCHI for HMDB0259754 (Valone)

Structure for HMDB0259754 (Valone)

3D Structure for HMDB0259754 (Valone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra