Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:29:47 UTC

Update Date

2022-03-07 02:55:40 UTC

HMDB ID

HMDB0038217

Secondary Accession Numbers

HMDB38217

Metabolite Identification

Common Name

Pterosin H

Description

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

Structure

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

HMDB0038217
     RDKit          3D
Pterosin H
 36 37  0  0  0  0  0  0  0  0999 V2000
   -2.5549   -0.6223   -2.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5526   -0.3634   -1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3046    0.0580   -1.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7374    0.2754   -0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5240    0.0722    0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7356   -0.3482    0.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9409   -0.5756    2.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840   -0.5663    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0768   -0.9343    0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0063    0.2191    0.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343    1.1430   -0.6193 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7847    0.3804    1.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9693    0.5255    2.3633 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8438    0.5018    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7244    1.7068    0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102   -0.7314    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1262    0.7241   -1.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0109   -1.2979   -3.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4255   -1.2039   -2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7382    0.2924   -2.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1277    0.2184   -2.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1576   -1.6793    2.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7360    0.0218    2.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0501   -0.4121    2.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9437   -1.4323    1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6247   -1.7053   -0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9690   -0.1725    1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5946    0.8895    1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768    2.5712    0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4563    1.5336    1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2406    1.9646   -0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3706   -0.6015   -0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1116   -1.6346   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2790   -0.7757    1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5904    0.1413   -2.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1225    1.8176   -1.4128 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
 14 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
 10 27  1  0
 10 28  1  0
 15 29  1  0
 15 30  1  0
 15 31  1  0
 16 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
M  END


  Mrv0541 05061310182D          

 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
   -1.2415    0.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2415    2.0750    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
   -0.1435    0.8555    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
    0.6411    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
    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
   -0.6284    1.5229    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    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  7  2  0  0  0  0
 10  2  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14 13  1  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15  8  1  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 17 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038217

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCCl

> <INCHI_IDENTIFIER>
InChI=1S/C15H19ClO/c1-9-7-11-8-15(3,4)14(17)13(11)10(2)12(9)5-6-16/h7H,5-6,8H2,1-4H3

> <INCHI_KEY>
CPNGMVOUDSBLOG-UHFFFAOYSA-N

> <FORMULA>
C15H19ClO

> <MOLECULAR_WEIGHT>
250.764

> <EXACT_MASS>
250.112442937

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
28.60286864650114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
4.838302655999999

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.576655857837126

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
73.5055

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2-chloroethyl)-2,2,5,7-tetramethyl-3H-inden-1-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0038217
     RDKit          3D
Pterosin H
 36 37  0  0  0  0  0  0  0  0999 V2000
   -2.5549   -0.6223   -2.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5526   -0.3634   -1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3046    0.0580   -1.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7374    0.2754   -0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5240    0.0722    0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7356   -0.3482    0.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9409   -0.5756    2.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840   -0.5663    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0768   -0.9343    0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0063    0.2191    0.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343    1.1430   -0.6193 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7847    0.3804    1.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9693    0.5255    2.3633 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8438    0.5018    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7244    1.7068    0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102   -0.7314    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1262    0.7241   -1.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0109   -1.2979   -3.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4255   -1.2039   -2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7382    0.2924   -2.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1277    0.2184   -2.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1576   -1.6793    2.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7360    0.0218    2.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0501   -0.4121    2.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9437   -1.4323    1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6247   -1.7053   -0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9690   -0.1725    1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5946    0.8895    1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768    2.5712    0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4563    1.5336    1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2406    1.9646   -0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3706   -0.6015   -0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1116   -1.6346   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2790   -0.7757    1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5904    0.1413   -2.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1225    1.8176   -1.4128 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
 14 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
 10 27  1  0
 10 28  1  0
 15 29  1  0
 15 30  1  0
 15 31  1  0
 16 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  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      -2.317   1.812   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.317   3.873   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.198   4.383   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.531   3.613   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.530   4.383   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       3.864   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  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   16 Cl   UNK     0       7.865   4.383   0.000  0.00  0.00          Cl+0
HETATM   17  O   UNK     0      -0.744   5.553   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3   15                                                            
CONECT    4   15                                                            
CONECT    5    6   12                                                       
CONECT    6    5   16                                                       
CONECT    7    9   11                                                       
CONECT    8   11   15                                                       
CONECT    9    1    7   12                                                  
CONECT   10    2   12   13                                                  
CONECT   11    7    8   13                                                  
CONECT   12    5    9   10                                                  
CONECT   13   10   11   14                                                  
CONECT   14   13   15   17                                                  
CONECT   15    3    4    8   14                                             
CONECT   16    6                                                            
CONECT   17   14                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0038217
HETATM    1  C1  UNL     1      -2.555  -0.622  -2.328  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.553  -0.363  -1.302  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.305   0.058  -1.793  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.737   0.275  -0.891  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.524   0.072   0.454  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.736  -0.348   0.901  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.941  -0.576   2.325  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.784  -0.566   0.019  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.077  -0.934   0.543  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.006   0.219   0.816  1.00  0.00           C  
HETATM   11 CL1  UNL     1      -4.334   1.143  -0.619  1.00  0.00          CL  
HETATM   12  C11 UNL     1       1.785   0.380   1.129  1.00  0.00           C  
HETATM   13  O1  UNL     1       1.969   0.525   2.363  1.00  0.00           O  
HETATM   14  C12 UNL     1       2.844   0.502   0.124  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.724   1.707   0.400  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.710  -0.731   0.076  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.126   0.724  -1.158  1.00  0.00           C  
HETATM   18  H1  UNL     1      -2.011  -1.298  -3.090  1.00  0.00           H  
HETATM   19  H2  UNL     1      -3.425  -1.204  -2.070  1.00  0.00           H  
HETATM   20  H3  UNL     1      -2.738   0.292  -2.925  1.00  0.00           H  
HETATM   21  H4  UNL     1      -0.128   0.218  -2.851  1.00  0.00           H  
HETATM   22  H5  UNL     1      -1.158  -1.679   2.457  1.00  0.00           H  
HETATM   23  H6  UNL     1      -1.736   0.022   2.807  1.00  0.00           H  
HETATM   24  H7  UNL     1      -0.050  -0.412   2.962  1.00  0.00           H  
HETATM   25  H8  UNL     1      -2.944  -1.432   1.554  1.00  0.00           H  
HETATM   26  H9  UNL     1      -3.625  -1.705  -0.038  1.00  0.00           H  
HETATM   27  H10 UNL     1      -4.969  -0.172   1.228  1.00  0.00           H  
HETATM   28  H11 UNL     1      -3.595   0.889   1.618  1.00  0.00           H  
HETATM   29  H12 UNL     1       3.077   2.571   0.683  1.00  0.00           H  
HETATM   30  H13 UNL     1       4.456   1.534   1.201  1.00  0.00           H  
HETATM   31  H14 UNL     1       4.241   1.965  -0.526  1.00  0.00           H  
HETATM   32  H15 UNL     1       4.371  -0.601  -0.812  1.00  0.00           H  
HETATM   33  H16 UNL     1       3.112  -1.635  -0.063  1.00  0.00           H  
HETATM   34  H17 UNL     1       4.279  -0.776   1.016  1.00  0.00           H  
HETATM   35  H18 UNL     1       2.590   0.141  -2.002  1.00  0.00           H  
HETATM   36  H19 UNL     1       2.123   1.818  -1.413  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   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   17
CONECT   15   29   30   31
CONECT   16   32   33   34
CONECT   17   35   36
END

HMDB0038217
     RDKit          3D
Pterosin H
 36 37  0  0  0  0  0  0  0  0999 V2000
   -2.5549   -0.6223   -2.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5526   -0.3634   -1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3046    0.0580   -1.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7374    0.2754   -0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5240    0.0722    0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7356   -0.3482    0.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9409   -0.5756    2.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840   -0.5663    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0768   -0.9343    0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0063    0.2191    0.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343    1.1430   -0.6193 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7847    0.3804    1.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9693    0.5255    2.3633 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8438    0.5018    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7244    1.7068    0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102   -0.7314    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1262    0.7241   -1.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0109   -1.2979   -3.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4255   -1.2039   -2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7382    0.2924   -2.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1277    0.2184   -2.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1576   -1.6793    2.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7360    0.0218    2.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0501   -0.4121    2.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9437   -1.4323    1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6247   -1.7053   -0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9690   -0.1725    1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5946    0.8895    1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768    2.5712    0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4563    1.5336    1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2406    1.9646   -0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3706   -0.6015   -0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1116   -1.6346   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2790   -0.7757    1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5904    0.1413   -2.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1225    1.8176   -1.4128 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
 14 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
 10 27  1  0
 10 28  1  0
 15 29  1  0
 15 30  1  0
 15 31  1  0
 16 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-(2-Chloroethyl)-2,2,5,7-tetramethyl-1-indanone	HMDB
6-(2-Chloroethyl)-2,3-dihydro-2,2,5,7-tetramethyl-1H-inden-1-one, 9ci	HMDB
Hypolepin a	HMDB

Chemical Formula

C₁₅H₁₉ClO

Average Molecular Weight

250.764

Monoisotopic Molecular Weight

250.112442937

IUPAC Name

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

Traditional Name

6-(2-chloroethyl)-2,2,5,7-tetramethyl-3H-inden-1-one

CAS Registry Number

39004-41-6

SMILES

CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCCl

InChI Identifier

InChI=1S/C15H19ClO/c1-9-7-11-8-15(3,4)14(17)13(11)10(2)12(9)5-6-16/h7H,5-6,8H2,1-4H3

InChI Key

CPNGMVOUDSBLOG-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
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organochloride
Organohalogen compound
Alkyl halide
Alkyl chloride
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0038217)

Cellular substructure

Membrane (HMDB: HMDB0038217)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038217)

Source

Exogenous

Food

Food (HMDB: HMDB0038217)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0038217)

Not Available

Nutrient (HMDB: HMDB0038217)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	87.5 - 88 °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	0.0019 g/L	ALOGPS
logP	4.03	ALOGPS
logP	4.84	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Basic)	-7.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	73.51 m³·mol⁻¹	ChemAxon
Polarizability	28.6 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]+	155.547	30932474
DeepCCS	[M-H]-	153.152	30932474
DeepCCS	[M-2H]-	186.094	30932474
DeepCCS	[M+Na]+	161.561	30932474
AllCCS	[M+H]+	153.4	32859911
AllCCS	[M+H-H2O]+	149.7	32859911
AllCCS	[M+NH4]+	156.8	32859911
AllCCS	[M+Na]+	157.8	32859911
AllCCS	[M-H]-	159.8	32859911
AllCCS	[M+Na-2H]-	159.7	32859911
AllCCS	[M+HCOO]-	159.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pterosin H	CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCCl	2572.4	Standard polar	33892256
Pterosin H	CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCCl	2006.5	Standard non polar	33892256
Pterosin H	CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCCl	1958.5	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 H GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uk9-2790000000-e3682fbac791cdf3365f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pterosin H 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 H 10V, Positive-QTOF	splash10-0udi-0190000000-79b51e539d8cdecd0500	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pterosin H 20V, Positive-QTOF	splash10-0ue9-2490000000-db84df1017a872c3e833	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pterosin H 40V, Positive-QTOF	splash10-006t-3910000000-d8361b71b5b55c4f3055	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pterosin H 10V, Negative-QTOF	splash10-0002-0090000000-b78f67674af5fe1fd0be	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pterosin H 20V, Negative-QTOF	splash10-01ot-0090000000-c87fe46bf9545f130daa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pterosin H 40V, Negative-QTOF	splash10-02g2-2980000000-301920fe504a4242cf1e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pterosin H 10V, Negative-QTOF	splash10-01ot-0090000000-df9f290c9cd5795793f3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pterosin H 20V, Negative-QTOF	splash10-01qa-6290000000-3fa6b55fb635ccad4c00	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pterosin H 40V, Negative-QTOF	splash10-0002-1950000000-9a56093de91bb9fc8012	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pterosin H 10V, Positive-QTOF	splash10-0udi-0090000000-b9de61cfe6e5240877da	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pterosin H 20V, Positive-QTOF	splash10-014i-0790000000-77c591cb7deb796658b6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pterosin H 40V, Positive-QTOF	splash10-0002-0910000000-bebe91c8bfd5817070f9	2021-09-23	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

FDB017459

KNApSAcK ID

C00021502

Chemspider ID

118985

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135029

PDB ID

Not Available

ChEBI ID

169521

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 H (HMDB0038217)

MOL for HMDB0038217 (Pterosin H)

3D MOL for HMDB0038217 (Pterosin H)

3D SDF for HMDB0038217 (Pterosin H)

3D-SDF for HMDB0038217 (Pterosin H)

PDB for HMDB0038217 (Pterosin H)

3D PDB for HMDB0038217 (Pterosin H)

SMILES for HMDB0038217 (Pterosin H)

INCHI for HMDB0038217 (Pterosin H)

Structure for HMDB0038217 (Pterosin H)

3D Structure for HMDB0038217 (Pterosin H)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra