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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:26:40 UTC

Update Date

2022-03-07 02:55:39 UTC

HMDB ID

HMDB0038161

Secondary Accession Numbers

HMDB38161

Metabolite Identification

Common Name

Pterosin J

Description

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

Structure

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

HMDB0038161
     RDKit          3D
Pterosin J
 34 35  0  0  0  0  0  0  0  0999 V2000
   -2.1399   -2.3431    0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1823   -1.2894    0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0370   -1.6590   -0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217   -0.7932   -0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762    0.5456   -0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4411    0.9864    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5949    2.4565    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4103    0.0558    0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6934    0.5781    0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6636    0.9810   -0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1272   -0.2544   -1.2274 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9663    1.2873   -0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865    2.5013   -1.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0735    0.3000   -0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    0.1455    0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770   -0.9635   -1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0133   -2.1078   -0.7607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9726   -3.2494    0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1945   -2.0977    0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8747   -2.7270    1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183   -2.7119   -0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5226    2.7791    0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377    2.9518   -0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282    2.7813    0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4966    1.3901    1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2379   -0.1961    1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6155    1.3643    0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2583    1.8938   -0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9158    0.5769   -1.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5847    0.3333    0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9505    0.8130    1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3410   -0.8885    1.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2250   -0.9881   -2.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5555   -2.4520   -1.5239 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  1  0
  5 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  8  2  1  0
 16  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
 10 27  1  0
 10 28  1  0
 14 29  1  0
 15 30  1  0
 15 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
M  END


  Mrv0541 05061310162D          

 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
    1.3556    3.1729    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
    2.7845    2.3479    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
    1.3556    0.6979    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
    1.3556    2.3479    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
    2.0701    1.9354    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
    0.6411    1.9354    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
   -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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    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
  5  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15  5  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038161

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C(O)C2=C(C1=O)C(C)=C(CCCl)C(C)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C14H17ClO2/c1-7-6-11-12(8(2)10(7)4-5-15)14(17)9(3)13(11)16/h6,9,13,16H,4-5H2,1-3H3

> <INCHI_KEY>
QKHXGZXWZRQICQ-UHFFFAOYSA-N

> <FORMULA>
C14H17ClO2

> <MOLECULAR_WEIGHT>
252.737

> <EXACT_MASS>
252.091707495

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.536021730812628

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(2-chloroethyl)-3-hydroxy-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-one

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
3.2073847470000008

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.15924325197351

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.892114108596548

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2729037869693496

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
70.366

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2-chloroethyl)-3-hydroxy-2,5,7-trimethyl-2,3-dihydroinden-1-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0038161
     RDKit          3D
Pterosin J
 34 35  0  0  0  0  0  0  0  0999 V2000
   -2.1399   -2.3431    0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1823   -1.2894    0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0370   -1.6590   -0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217   -0.7932   -0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762    0.5456   -0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4411    0.9864    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5949    2.4565    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4103    0.0558    0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6934    0.5781    0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6636    0.9810   -0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1272   -0.2544   -1.2274 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9663    1.2873   -0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865    2.5013   -1.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0735    0.3000   -0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    0.1455    0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770   -0.9635   -1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0133   -2.1078   -0.7607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9726   -3.2494    0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1945   -2.0977    0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8747   -2.7270    1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183   -2.7119   -0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5226    2.7791    0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377    2.9518   -0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282    2.7813    0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4966    1.3901    1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2379   -0.1961    1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6155    1.3643    0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2583    1.8938   -0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9158    0.5769   -1.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5847    0.3333    0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9505    0.8130    1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3410   -0.8885    1.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2250   -0.9881   -2.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5555   -2.4520   -1.5239 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  1  0
  5 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  8  2  1  0
 16  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
 10 27  1  0
 10 28  1  0
 14 29  1  0
 15 30  1  0
 15 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  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       2.530   5.923   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.713   2.843   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.198   4.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.531   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.530   1.303   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       2.530   4.383   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.268   1.597   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 Cl   UNK     0       7.865   4.383   0.000  0.00  0.00          Cl+0
HETATM   16  O   UNK     0      -0.744   0.132   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    5   10                                                       
CONECT    5    4   15                                                       
CONECT    6    7   11                                                       
CONECT    7    1    6   10                                                  
CONECT    8    2   10   12                                                  
CONECT    9    3   13   14                                                  
CONECT   10    4    7    8                                                  
CONECT   11    6   12   13                                                  
CONECT   12    8   11   14                                                  
CONECT   13    9   11   16                                                  
CONECT   14    9   12   17                                                  
CONECT   15    5                                                            
CONECT   16   13                                                            
CONECT   17   14                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0038161
HETATM    1  C1  UNL     1      -2.140  -2.343   0.696  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.182  -1.289   0.285  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.037  -1.659  -0.264  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.022  -0.793  -0.619  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.776   0.546  -0.409  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.441   0.986   0.143  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.595   2.456   0.300  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.410   0.056   0.484  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.693   0.578   0.969  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.664   0.981  -0.104  1.00  0.00           C  
HETATM   11 CL1  UNL     1      -4.127  -0.254  -1.227  1.00  0.00          CL  
HETATM   12  C11 UNL     1       1.966   1.287  -0.849  1.00  0.00           C  
HETATM   13  O1  UNL     1       1.986   2.501  -1.187  1.00  0.00           O  
HETATM   14  C12 UNL     1       3.074   0.300  -0.796  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.493   0.145   0.639  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.377  -0.963  -1.233  1.00  0.00           C  
HETATM   17  O2  UNL     1       3.013  -2.108  -0.761  1.00  0.00           O  
HETATM   18  H1  UNL     1      -1.973  -3.249   0.040  1.00  0.00           H  
HETATM   19  H2  UNL     1      -3.194  -2.098   0.652  1.00  0.00           H  
HETATM   20  H3  UNL     1      -1.875  -2.727   1.737  1.00  0.00           H  
HETATM   21  H4  UNL     1       0.218  -2.712  -0.420  1.00  0.00           H  
HETATM   22  H5  UNL     1      -1.523   2.779   0.735  1.00  0.00           H  
HETATM   23  H6  UNL     1      -0.338   2.952  -0.665  1.00  0.00           H  
HETATM   24  H7  UNL     1       0.228   2.781   0.993  1.00  0.00           H  
HETATM   25  H8  UNL     1      -2.497   1.390   1.697  1.00  0.00           H  
HETATM   26  H9  UNL     1      -3.238  -0.196   1.590  1.00  0.00           H  
HETATM   27  H10 UNL     1      -4.616   1.364   0.384  1.00  0.00           H  
HETATM   28  H11 UNL     1      -3.258   1.894  -0.643  1.00  0.00           H  
HETATM   29  H12 UNL     1       3.916   0.577  -1.462  1.00  0.00           H  
HETATM   30  H13 UNL     1       4.585   0.333   0.783  1.00  0.00           H  
HETATM   31  H14 UNL     1       2.950   0.813   1.341  1.00  0.00           H  
HETATM   32  H15 UNL     1       3.341  -0.888   1.021  1.00  0.00           H  
HETATM   33  H16 UNL     1       2.225  -0.988  -2.326  1.00  0.00           H  
HETATM   34  H17 UNL     1       3.555  -2.452  -1.524  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    3    8
CONECT    3    4   21
CONECT    4    5    5   16
CONECT    5    6   12
CONECT    6    7    8    8
CONECT    7   22   23   24
CONECT    8    9
CONECT    9   10   25   26
CONECT   10   11   27   28
CONECT   12   13   13   14
CONECT   14   15   16   29
CONECT   15   30   31   32
CONECT   16   17   33
CONECT   17   34
END

HMDB0038161
     RDKit          3D
Pterosin J
 34 35  0  0  0  0  0  0  0  0999 V2000
   -2.1399   -2.3431    0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1823   -1.2894    0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0370   -1.6590   -0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217   -0.7932   -0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762    0.5456   -0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4411    0.9864    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5949    2.4565    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4103    0.0558    0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6934    0.5781    0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6636    0.9810   -0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1272   -0.2544   -1.2274 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9663    1.2873   -0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865    2.5013   -1.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0735    0.3000   -0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    0.1455    0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770   -0.9635   -1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0133   -2.1078   -0.7607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9726   -3.2494    0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1945   -2.0977    0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8747   -2.7270    1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183   -2.7119   -0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5226    2.7791    0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377    2.9518   -0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282    2.7813    0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4966    1.3901    1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2379   -0.1961    1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6155    1.3643    0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2583    1.8938   -0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9158    0.5769   -1.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5847    0.3333    0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9505    0.8130    1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3410   -0.8885    1.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2250   -0.9881   -2.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5555   -2.4520   -1.5239 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  1  0
  5 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  8  2  1  0
 16  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
 10 27  1  0
 10 28  1  0
 14 29  1  0
 15 30  1  0
 15 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-(2-Chloroethyl)-2,3-dihydro-3-hydroxy-2,5,7-trimethyl-1H-inden-1-one	HMDB
6-(2-Chloroethyl)-3-hydroxy-2,5,7-trimethyl-1-indanone	HMDB

Chemical Formula

C₁₄H₁₇ClO₂

Average Molecular Weight

252.737

Monoisotopic Molecular Weight

252.091707495

IUPAC Name

6-(2-chloroethyl)-3-hydroxy-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-one

Traditional Name

6-(2-chloroethyl)-3-hydroxy-2,5,7-trimethyl-2,3-dihydroinden-1-one

CAS Registry Number

41411-02-3

SMILES

CC1C(O)C2=C(C1=O)C(C)=C(CCCl)C(C)=C2

InChI Identifier

InChI=1S/C14H17ClO2/c1-7-6-11-12(8(2)10(7)4-5-15)14(17)9(3)13(11)16/h6,9,13,16H,4-5H2,1-3H3

InChI Key

QKHXGZXWZRQICQ-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
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organochloride
Organohalogen compound
Alkyl halide
Alkyl chloride
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0038161)

Cellular substructure

Membrane (HMDB: HMDB0038161)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038161)

Source

Exogenous

Food

Food (HMDB: HMDB0038161)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0038161)

Not Available

Nutrient (HMDB: HMDB0038161)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	136 - 137 °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	0.052 g/L	ALOGPS
logP	2.71	ALOGPS
logP	3.21	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	13.89	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	70.37 m³·mol⁻¹	ChemAxon
Polarizability	27.54 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	165.129	30932474
DeepCCS	[M-H]-	162.771	30932474
DeepCCS	[M-2H]-	195.657	30932474
DeepCCS	[M+Na]+	171.222	30932474
AllCCS	[M+H]+	155.5	32859911
AllCCS	[M+H-H2O]+	151.8	32859911
AllCCS	[M+NH4]+	158.9	32859911
AllCCS	[M+Na]+	159.9	32859911
AllCCS	[M-H]-	160.4	32859911
AllCCS	[M+Na-2H]-	160.5	32859911
AllCCS	[M+HCOO]-	160.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pterosin J	CC1C(O)C2=C(C1=O)C(C)=C(CCCl)C(C)=C2	2998.0	Standard polar	33892256
Pterosin J	CC1C(O)C2=C(C1=O)C(C)=C(CCCl)C(C)=C2	2148.0	Standard non polar	33892256
Pterosin J	CC1C(O)C2=C(C1=O)C(C)=C(CCCl)C(C)=C2	2204.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pterosin J,1TMS,isomer #1	CC1=CC2=C(C(=O)C(C)C2O[Si](C)(C)C)C(C)=C1CCCl	2054.8	Semi standard non polar	33892256
Pterosin J,1TBDMS,isomer #1	CC1=CC2=C(C(=O)C(C)C2O[Si](C)(C)C(C)(C)C)C(C)=C1CCCl	2284.9	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 - Pterosin J GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kb-2970000000-33a1259d5f9885d6bab7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pterosin J GC-MS (1 TMS) - 70eV, Positive	splash10-05g0-6292000000-48d5a33815e8763b0699	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pterosin J 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 J 10V, Positive-QTOF	splash10-0f79-0290000000-8bd67010ae8a16996cdd	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pterosin J 20V, Positive-QTOF	splash10-0fri-0590000000-fd07464cf9f19fdee872	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pterosin J 40V, Positive-QTOF	splash10-00di-1910000000-6990ec5d57ee1ec1d6cf	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pterosin J 10V, Negative-QTOF	splash10-0udi-0090000000-209a6cb7631374263292	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pterosin J 20V, Negative-QTOF	splash10-0uxr-0190000000-e182a0b9545cdc7dd398	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pterosin J 40V, Negative-QTOF	splash10-014u-1920000000-b19ca2ff49569462c4f3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pterosin J 10V, Positive-QTOF	splash10-0udi-0090000000-784030de89a810a65e1c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pterosin J 20V, Positive-QTOF	splash10-0udi-0390000000-98157706c715f6e1c41a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pterosin J 40V, Positive-QTOF	splash10-0400-0910000000-d58af11f53c36aa1ac90	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pterosin J 10V, Negative-QTOF	splash10-0udi-0090000000-82ab491311da88205374	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pterosin J 20V, Negative-QTOF	splash10-001i-9020000000-39feb4f33516a41564e0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pterosin J 40V, Negative-QTOF	splash10-015a-2930000000-eaa0bc34e701dc2a1408	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB017391

KNApSAcK ID

C00021503

Chemspider ID

4478770

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5320786

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 J (HMDB0038161)

MOL for HMDB0038161 (Pterosin J)

3D MOL for HMDB0038161 (Pterosin J)

3D SDF for HMDB0038161 (Pterosin J)

3D-SDF for HMDB0038161 (Pterosin J)

PDB for HMDB0038161 (Pterosin J)

3D PDB for HMDB0038161 (Pterosin J)

SMILES for HMDB0038161 (Pterosin J)

INCHI for HMDB0038161 (Pterosin J)

Structure for HMDB0038161 (Pterosin J)

3D Structure for HMDB0038161 (Pterosin J)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra