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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:45:54 UTC

Update Date

2022-03-07 02:54:59 UTC

HMDB ID

HMDB0036605

Secondary Accession Numbers

HMDB36605

Metabolite Identification

Common Name

Pterosin E

Description

Pterosin E belongs to the class of organic compounds known as indanones. Indanones are compounds containing an indane ring bearing a ketone group. Pterosin E has been detected, but not quantified in, green vegetables and root vegetables. This could make pterosin e a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Pterosin E.

Structure

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

HMDB0036605
     RDKit          3D
Pterosin E
 33 34  0  0  0  0  0  0  0  0999 V2000
   -2.4360    2.1297    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2922    1.1634    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010    1.7106    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1241    0.9406   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9685   -0.4283   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2863   -0.9720    0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316   -2.4247    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4573   -0.1912    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158   -0.9294    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9837   -0.2720    0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4071    0.3598    1.2726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8278   -0.3147   -0.8313 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067   -1.0488   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222   -2.1502   -0.7431 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423   -0.0259    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414   -0.2374   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    1.2322   -0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364    2.3528    1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906    1.8934   -0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0340    3.1371   -0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0918    2.7739    0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0048   -2.8135   -0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5395   -2.9675    0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775   -2.7368    0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6039   -1.6276    1.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960   -1.6808   -0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9024    0.5177   -1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332    0.0002    1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9498   -1.2928   -0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3539    0.3452    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7487    0.1302   -1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8720    1.2730   -1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007    2.1538    0.2593 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  5 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
  8  2  1  0
 17  4  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
  9 25  1  0
  9 26  1  0
 12 27  1  0
 15 28  1  0
 16 29  1  0
 16 30  1  0
 16 31  1  0
 17 32  1  0
 17 33  1  0
M  END


  Mrv0541 05061309142D          

 17 18  0  0  0  0            999 V2000
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  4  2  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  2  0  0  0  0
 16 12  1  0  0  0  0
 17 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036605

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CC2=C(C1=O)C(C)=C(CC(O)=O)C(C)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C14H16O3/c1-7-4-10-5-8(2)14(17)13(10)9(3)11(7)6-12(15)16/h4,8H,5-6H2,1-3H3,(H,15,16)

> <INCHI_KEY>
UYEZJDNVWNIIKS-UHFFFAOYSA-N

> <FORMULA>
C14H16O3

> <MOLECULAR_WEIGHT>
232.275

> <EXACT_MASS>
232.109944378

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.235002672681777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,4,6-trimethyl-3-oxo-2,3-dihydro-1H-inden-5-yl)acetic acid

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
3.0441333496666667

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.992424008520405

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.259463193864906

> <JCHEM_PKA_STRONGEST_BASIC>
-7.524258573361632

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
65.6902

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2,4,6-trimethyl-3-oxo-1,2-dihydroinden-5-yl)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036605
     RDKit          3D
Pterosin E
 33 34  0  0  0  0  0  0  0  0999 V2000
   -2.4360    2.1297    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2922    1.1634    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010    1.7106    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1241    0.9406   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9685   -0.4283   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2863   -0.9720    0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316   -2.4247    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4573   -0.1912    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158   -0.9294    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9837   -0.2720    0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4071    0.3598    1.2726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8278   -0.3147   -0.8313 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067   -1.0488   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222   -2.1502   -0.7431 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423   -0.0259    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414   -0.2374   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    1.2322   -0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364    2.3528    1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906    1.8934   -0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0340    3.1371   -0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0918    2.7739    0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0048   -2.8135   -0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5395   -2.9675    0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775   -2.7368    0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6039   -1.6276    1.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960   -1.6808   -0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9024    0.5177   -1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332    0.0002    1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9498   -1.2928   -0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3539    0.3452    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7487    0.1302   -1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8720    1.2730   -1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007    2.1538    0.2593 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  5 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
  8  2  1  0
 17  4  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
  9 25  1  0
  9 26  1  0
 12 27  1  0
 15 28  1  0
 16 29  1  0
 16 30  1  0
 16 31  1  0
 17 32  1  0
 17 33  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       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.713   2.843   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.530   5.923   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.198   4.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.531   3.613   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.268   4.089   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.865   4.383   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.531   2.073   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -0.744   5.553   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4    7   10                                                       
CONECT    5    8   10                                                       
CONECT    6   11   12                                                       
CONECT    7    1    4   11                                                  
CONECT    8    2    5   14                                                  
CONECT    9    3   11   13                                                  
CONECT   10    4    5   13                                                  
CONECT   11    6    7    9                                                  
CONECT   12    6   15   16                                                  
CONECT   13    9   10   14                                                  
CONECT   14    8   13   17                                                  
CONECT   15   12                                                            
CONECT   16   12                                                            
CONECT   17   14                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0036605
HETATM    1  C1  UNL     1      -2.436   2.130   0.234  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.292   1.163   0.134  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.001   1.711   0.010  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.124   0.941  -0.102  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.969  -0.428  -0.093  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.286  -0.972   0.029  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.432  -2.425   0.044  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.457  -0.191   0.147  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.716  -0.929   0.244  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.984  -0.272   0.280  1.00  0.00           C  
HETATM   11  O1  UNL     1      -4.407   0.360   1.273  1.00  0.00           O  
HETATM   12  O2  UNL     1      -4.828  -0.315  -0.831  1.00  0.00           O  
HETATM   13  C11 UNL     1       2.307  -1.049  -0.244  1.00  0.00           C  
HETATM   14  O3  UNL     1       2.522  -2.150  -0.743  1.00  0.00           O  
HETATM   15  C12 UNL     1       3.242  -0.026   0.344  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.641  -0.237  -0.147  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.590   1.232  -0.243  1.00  0.00           C  
HETATM   18  H1  UNL     1      -2.736   2.353   1.257  1.00  0.00           H  
HETATM   19  H2  UNL     1      -3.191   1.893  -0.505  1.00  0.00           H  
HETATM   20  H3  UNL     1      -2.034   3.137  -0.140  1.00  0.00           H  
HETATM   21  H4  UNL     1       0.092   2.774   0.011  1.00  0.00           H  
HETATM   22  H5  UNL     1      -1.005  -2.814  -0.832  1.00  0.00           H  
HETATM   23  H6  UNL     1       0.540  -2.968   0.033  1.00  0.00           H  
HETATM   24  H7  UNL     1      -0.977  -2.737   0.948  1.00  0.00           H  
HETATM   25  H8  UNL     1      -2.604  -1.628   1.146  1.00  0.00           H  
HETATM   26  H9  UNL     1      -2.696  -1.681  -0.622  1.00  0.00           H  
HETATM   27  H10 UNL     1      -4.902   0.518  -1.396  1.00  0.00           H  
HETATM   28  H11 UNL     1       3.133   0.000   1.450  1.00  0.00           H  
HETATM   29  H12 UNL     1       4.950  -1.293  -0.073  1.00  0.00           H  
HETATM   30  H13 UNL     1       5.354   0.345   0.506  1.00  0.00           H  
HETATM   31  H14 UNL     1       4.749   0.130  -1.208  1.00  0.00           H  
HETATM   32  H15 UNL     1       2.872   1.273  -1.322  1.00  0.00           H  
HETATM   33  H16 UNL     1       2.901   2.154   0.259  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    3    8
CONECT    3    4   21
CONECT    4    5    5   17
CONECT    5    6   13
CONECT    6    7    8    8
CONECT    7   22   23   24
CONECT    8    9
CONECT    9   10   25   26
CONECT   10   11   11   12
CONECT   12   27
CONECT   13   14   14   15
CONECT   15   16   17   28
CONECT   16   29   30   31
CONECT   17   32   33
END

HMDB0036605
     RDKit          3D
Pterosin E
 33 34  0  0  0  0  0  0  0  0999 V2000
   -2.4360    2.1297    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2922    1.1634    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010    1.7106    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1241    0.9406   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9685   -0.4283   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2863   -0.9720    0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316   -2.4247    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4573   -0.1912    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158   -0.9294    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9837   -0.2720    0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4071    0.3598    1.2726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8278   -0.3147   -0.8313 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067   -1.0488   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222   -2.1502   -0.7431 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423   -0.0259    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414   -0.2374   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    1.2322   -0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364    2.3528    1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906    1.8934   -0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0340    3.1371   -0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0918    2.7739    0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0048   -2.8135   -0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5395   -2.9675    0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775   -2.7368    0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6039   -1.6276    1.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960   -1.6808   -0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9024    0.5177   -1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332    0.0002    1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9498   -1.2928   -0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3539    0.3452    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7487    0.1302   -1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8720    1.2730   -1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007    2.1538    0.2593 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  5 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
  8  2  1  0
 17  4  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
  9 25  1  0
  9 26  1  0
 12 27  1  0
 15 28  1  0
 16 29  1  0
 16 30  1  0
 16 31  1  0
 17 32  1  0
 17 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,3-dihydro-2,4,6-Trimethyl-3-oxo-1H-indene-5-acetic acid, 9ci	HMDB
2,4,6-Trimethyl-3-oxo-5-indanacetic acid, 8ci	HMDB
BH4	HMDB
2-(2,4,6-Trimethyl-3-oxo-2,3-dihydro-1H-inden-5-yl)acetate	Generator

Chemical Formula

C₁₄H₁₆O₃

Average Molecular Weight

232.275

Monoisotopic Molecular Weight

232.109944378

IUPAC Name

2-(2,4,6-trimethyl-3-oxo-2,3-dihydro-1H-inden-5-yl)acetic acid

Traditional Name

(2,4,6-trimethyl-3-oxo-1,2-dihydroinden-5-yl)acetic acid

CAS Registry Number

52528-78-6

SMILES

CC1CC2=C(C1=O)C(C)=C(CC(O)=O)C(C)=C2

InChI Identifier

InChI=1S/C14H16O3/c1-7-4-10-5-8(2)14(17)13(10)9(3)11(7)6-12(15)16/h4,8H,5-6H2,1-3H3,(H,15,16)

InChI Key

UYEZJDNVWNIIKS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indanones. Indanones are compounds containing an indane ring bearing a ketone group.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Indanone
Aryl alkyl ketone
Aryl ketone
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
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

Cellular substructure

Extracellular (HMDB: HMDB0036605)
Cytoplasm (HMDB: HMDB0036605)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036605)

Source

Exogenous

Food

Food (HMDB: HMDB0036605)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0036605)

Not Available

Nutrient (HMDB: HMDB0036605)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	160 - 162 °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	0.033 g/L	ALOGPS
logP	2.35	ALOGPS
logP	3.04	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	4.26	ChemAxon
pKa (Strongest Basic)	-7.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	65.69 m³·mol⁻¹	ChemAxon
Polarizability	25.24 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]+	155.703	31661259
DarkChem	[M-H]-	152.106	31661259
DeepCCS	[M+H]+	164.087	30932474
DeepCCS	[M-H]-	161.729	30932474
DeepCCS	[M-2H]-	194.645	30932474
DeepCCS	[M+Na]+	170.18	30932474
AllCCS	[M+H]+	151.7	32859911
AllCCS	[M+H-H2O]+	147.9	32859911
AllCCS	[M+NH4]+	155.3	32859911
AllCCS	[M+Na]+	156.3	32859911
AllCCS	[M-H]-	157.4	32859911
AllCCS	[M+Na-2H]-	157.4	32859911
AllCCS	[M+HCOO]-	157.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pterosin E	CC1CC2=C(C1=O)C(C)=C(CC(O)=O)C(C)=C2	3121.3	Standard polar	33892256
Pterosin E	CC1CC2=C(C1=O)C(C)=C(CC(O)=O)C(C)=C2	1990.2	Standard non polar	33892256
Pterosin E	CC1CC2=C(C1=O)C(C)=C(CC(O)=O)C(C)=C2	2079.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pterosin E,1TMS,isomer #1	CC1=CC2=C(C(=O)C(C)C2)C(C)=C1CC(=O)O[Si](C)(C)C	1987.2	Semi standard non polar	33892256
Pterosin E,1TBDMS,isomer #1	CC1=CC2=C(C(=O)C(C)C2)C(C)=C1CC(=O)O[Si](C)(C)C(C)(C)C	2231.3	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 - Pterosin E GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kr-0950000000-46d57da9c9e147da90c0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pterosin E GC-MS (1 TMS) - 70eV, Positive	splash10-000i-8950000000-2e9c67efa8f9c2b16980	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pterosin E GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pterosin E 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 - Pterosin E 10V, Positive-QTOF	splash10-014i-0490000000-b5f910479b8769f00b2f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pterosin E 20V, Positive-QTOF	splash10-00li-0920000000-69173c098313bed1c6f8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pterosin E 40V, Positive-QTOF	splash10-00di-1900000000-fcd614cd5631154a93e7	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pterosin E 10V, Negative-QTOF	splash10-001r-0490000000-40c3d74022ee3562dd43	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pterosin E 20V, Negative-QTOF	splash10-01q0-1690000000-23e4e33839e5705a9956	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pterosin E 40V, Negative-QTOF	splash10-0abc-9830000000-eb58f8df7d885db78677	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pterosin E 10V, Positive-QTOF	splash10-008i-0970000000-7142b3ff7385b9736a66	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pterosin E 20V, Positive-QTOF	splash10-00y0-0910000000-e7d049c9fa7eb09d9ec3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pterosin E 40V, Positive-QTOF	splash10-00o0-0900000000-9d5fb5e523263b4739de	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pterosin E 10V, Negative-QTOF	splash10-001i-0190000000-597a07e499d837a7587a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pterosin E 20V, Negative-QTOF	splash10-01x9-3790000000-1885e93c6934251de48d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pterosin E 40V, Negative-QTOF	splash10-00us-0910000000-46f9da962c809e700e43	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

FDB015521

KNApSAcK ID

C00055534

Chemspider ID

4478768

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5320784

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Pterosin E (HMDB0036605)

MOL for HMDB0036605 (Pterosin E)

3D MOL for HMDB0036605 (Pterosin E)

3D SDF for HMDB0036605 (Pterosin E)

3D-SDF for HMDB0036605 (Pterosin E)

PDB for HMDB0036605 (Pterosin E)

3D PDB for HMDB0036605 (Pterosin E)

SMILES for HMDB0036605 (Pterosin E)

INCHI for HMDB0036605 (Pterosin E)

Structure for HMDB0036605 (Pterosin E)

3D Structure for HMDB0036605 (Pterosin E)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra