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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:45:42 UTC

Update Date

2022-03-07 02:54:59 UTC

HMDB ID

HMDB0036602

Secondary Accession Numbers

HMDB36602

Metabolite Identification

Common Name

(S)-Pterosin K

Description

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

Structure

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

HMDB0036602
     RDKit          3D
(S)-Pterosin K
 37 38  0  0  0  0  0  0  0  0999 V2000
    2.8771    2.2156    0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7493    1.2860    0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5064    1.8722    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6244    1.0743    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4762   -0.2808    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7838   -0.8961    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8585   -2.3761    0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8995   -0.0932    0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2343   -0.6842    0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0336   -0.6632   -0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6432   -1.3812   -0.4589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7505   -0.9243   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0158   -2.1446   -0.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7662    0.1464   -0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3382    0.1972   -1.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8493   -0.1026    0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4617   -1.3366    0.5346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0447    1.4345   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7131    2.5552    1.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8699    1.8155    0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7628    3.1521    0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3429    2.9476    0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7245   -2.7463   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7202   -2.8213    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372   -2.7828    0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8511   -0.0845    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2653   -1.7034    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1310    0.3458   -1.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449   -1.3062   -1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5667    0.3152   -2.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9765    1.1263   -1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0365   -0.6340   -1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3445   -0.1390    1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6081    0.6844    0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9999   -2.0775    0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4365    1.8534    0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1783    2.1562   -0.8816 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
 14 18  1  0
  8  2  1  0
 18  4  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  7 23  1  0
  7 24  1  0
  7 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 15 30  1  0
 15 31  1  0
 15 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 18 37  1  0
M  END


  Mrv0541 05061309132D          

 18 19  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    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
   -1.2415    0.9709    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
   -1.0700    0.1639    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
  9  1  1  0  0  0  0
  9  6  2  0  0  0  0
 10  2  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  4  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  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15 14  1  0  0  0  0
 16  5  1  0  0  0  0
 17  8  1  0  0  0  0
 18 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036602

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H19ClO2/c1-9-6-11-7-15(3,8-17)14(18)13(11)10(2)12(9)4-5-16/h6,17H,4-5,7-8H2,1-3H3

> <INCHI_KEY>
PIZARWYEACWLJN-UHFFFAOYSA-N

> <FORMULA>
C15H19ClO2

> <MOLECULAR_WEIGHT>
266.763

> <EXACT_MASS>
266.107357559

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.486838312928512

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
3.5575314993333325

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.94112489731478

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8245519699145154

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
75.28020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0036602
     RDKit          3D
(S)-Pterosin K
 37 38  0  0  0  0  0  0  0  0999 V2000
    2.8771    2.2156    0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7493    1.2860    0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5064    1.8722    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6244    1.0743    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4762   -0.2808    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7838   -0.8961    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8585   -2.3761    0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8995   -0.0932    0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2343   -0.6842    0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0336   -0.6632   -0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6432   -1.3812   -0.4589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7505   -0.9243   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0158   -2.1446   -0.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7662    0.1464   -0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3382    0.1972   -1.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8493   -0.1026    0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4617   -1.3366    0.5346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0447    1.4345   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7131    2.5552    1.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8699    1.8155    0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7628    3.1521    0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3429    2.9476    0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7245   -2.7463   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7202   -2.8213    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372   -2.7828    0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8511   -0.0845    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2653   -1.7034    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1310    0.3458   -1.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449   -1.3062   -1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5667    0.3152   -2.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9765    1.1263   -1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0365   -0.6340   -1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3445   -0.1390    1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6081    0.6844    0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9999   -2.0775    0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4365    1.8534    0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1783    2.1562   -0.8816 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
 14 18  1  0
  8  2  1  0
 18  4  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  7 23  1  0
  7 24  1  0
  7 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 15 30  1  0
 15 31  1  0
 15 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 18 37  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   3.873   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      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.317   1.812   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      -1.997   0.306   0.000  0.00  0.00           O+0
HETATM   18  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    5   12                                                       
CONECT    5    4   16                                                       
CONECT    6    9   11                                                       
CONECT    7   11   15                                                       
CONECT    8   15   17                                                       
CONECT    9    1    6   12                                                  
CONECT   10    2   12   13                                                  
CONECT   11    6    7   13                                                  
CONECT   12    4    9   10                                                  
CONECT   13   10   11   14                                                  
CONECT   14   13   15   18                                                  
CONECT   15    3    7    8   14                                             
CONECT   16    5                                                            
CONECT   17    8                                                            
CONECT   18   14                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0036602
HETATM    1  C1  UNL     1       2.877   2.216   0.801  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.749   1.286   0.535  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.506   1.872   0.380  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.624   1.074   0.151  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.476  -0.281   0.084  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.784  -0.896   0.239  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.859  -2.376   0.151  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.900  -0.093   0.466  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.234  -0.684   0.588  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.034  -0.663  -0.696  1.00  0.00           C  
HETATM   11 CL1  UNL     1       5.643  -1.381  -0.459  1.00  0.00          CL  
HETATM   12  C11 UNL     1      -1.750  -0.924  -0.166  1.00  0.00           C  
HETATM   13  O1  UNL     1      -2.016  -2.145  -0.258  1.00  0.00           O  
HETATM   14  C12 UNL     1      -2.766   0.146  -0.308  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.338   0.197  -1.706  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.849  -0.103   0.720  1.00  0.00           C  
HETATM   17  O2  UNL     1      -4.462  -1.337   0.535  1.00  0.00           O  
HETATM   18  C15 UNL     1      -2.045   1.435  -0.050  1.00  0.00           C  
HETATM   19  H1  UNL     1       2.713   2.555   1.871  1.00  0.00           H  
HETATM   20  H2  UNL     1       3.870   1.816   0.668  1.00  0.00           H  
HETATM   21  H3  UNL     1       2.763   3.152   0.178  1.00  0.00           H  
HETATM   22  H4  UNL     1       0.343   2.948   0.426  1.00  0.00           H  
HETATM   23  H5  UNL     1       0.725  -2.746  -0.893  1.00  0.00           H  
HETATM   24  H6  UNL     1       1.720  -2.821   0.655  1.00  0.00           H  
HETATM   25  H7  UNL     1      -0.037  -2.783   0.714  1.00  0.00           H  
HETATM   26  H8  UNL     1       3.851  -0.084   1.311  1.00  0.00           H  
HETATM   27  H9  UNL     1       3.265  -1.703   0.979  1.00  0.00           H  
HETATM   28  H10 UNL     1       4.131   0.346  -1.096  1.00  0.00           H  
HETATM   29  H11 UNL     1       3.545  -1.306  -1.480  1.00  0.00           H  
HETATM   30  H12 UNL     1      -2.567   0.315  -2.466  1.00  0.00           H  
HETATM   31  H13 UNL     1      -3.976   1.126  -1.742  1.00  0.00           H  
HETATM   32  H14 UNL     1      -4.036  -0.634  -1.916  1.00  0.00           H  
HETATM   33  H15 UNL     1      -3.345  -0.139   1.703  1.00  0.00           H  
HETATM   34  H16 UNL     1      -4.608   0.684   0.645  1.00  0.00           H  
HETATM   35  H17 UNL     1      -4.000  -2.077   0.988  1.00  0.00           H  
HETATM   36  H18 UNL     1      -2.436   1.853   0.913  1.00  0.00           H  
HETATM   37  H19 UNL     1      -2.178   2.156  -0.882  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    3    8
CONECT    3    4   22
CONECT    4    5    5   18
CONECT    5    6   12
CONECT    6    7    8    8
CONECT    7   23   24   25
CONECT    8    9
CONECT    9   10   26   27
CONECT   10   11   28   29
CONECT   12   13   13   14
CONECT   14   15   16   18
CONECT   15   30   31   32
CONECT   16   17   33   34
CONECT   17   35
CONECT   18   36   37
END

HMDB0036602
     RDKit          3D
(S)-Pterosin K
 37 38  0  0  0  0  0  0  0  0999 V2000
    2.8771    2.2156    0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7493    1.2860    0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5064    1.8722    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6244    1.0743    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4762   -0.2808    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7838   -0.8961    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8585   -2.3761    0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8995   -0.0932    0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2343   -0.6842    0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0336   -0.6632   -0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6432   -1.3812   -0.4589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7505   -0.9243   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0158   -2.1446   -0.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7662    0.1464   -0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3382    0.1972   -1.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8493   -0.1026    0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4617   -1.3366    0.5346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0447    1.4345   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7131    2.5552    1.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8699    1.8155    0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7628    3.1521    0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3429    2.9476    0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7245   -2.7463   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7202   -2.8213    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372   -2.7828    0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8511   -0.0845    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2653   -1.7034    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1310    0.3458   -1.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449   -1.3062   -1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5667    0.3152   -2.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9765    1.1263   -1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0365   -0.6340   -1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3445   -0.1390    1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6081    0.6844    0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9999   -2.0775    0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4365    1.8534    0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1783    2.1562   -0.8816 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
 14 18  1  0
  8  2  1  0
 18  4  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  7 23  1  0
  7 24  1  0
  7 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 15 30  1  0
 15 31  1  0
 15 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 18 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Pterosin K	HMDB

Chemical Formula

C₁₅H₁₉ClO₂

Average Molecular Weight

266.763

Monoisotopic Molecular Weight

266.107357559

IUPAC Name

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

Traditional Name

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

CAS Registry Number

41411-03-4

SMILES

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

InChI Identifier

InChI=1S/C15H19ClO2/c1-9-6-11-7-15(3,8-17)14(18)13(11)10(2)12(9)4-5-16/h6,17H,4-5,7-8H2,1-3H3

InChI Key

PIZARWYEACWLJN-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
Primary alcohol
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: HMDB0036602)

Cellular substructure

Membrane (HMDB: HMDB0036602)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036602)

Source

Exogenous

Food

Food (HMDB: HMDB0036602)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0036602)

Not Available

Nutrient (HMDB: HMDB0036602)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	85 - 87 °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	0.015 g/L	ALOGPS
logP	2.88	ALOGPS
logP	3.56	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	14.94	ChemAxon
pKa (Strongest Basic)	-2.8	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	3	ChemAxon
Refractivity	75.28 m³·mol⁻¹	ChemAxon
Polarizability	29.49 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]+	156.866	30932474
DeepCCS	[M-H]-	154.47	30932474
DeepCCS	[M-2H]-	187.561	30932474
DeepCCS	[M+Na]+	162.904	30932474
AllCCS	[M+H]+	158.6	32859911
AllCCS	[M+H-H2O]+	155.1	32859911
AllCCS	[M+NH4]+	161.9	32859911
AllCCS	[M+Na]+	162.9	32859911
AllCCS	[M-H]-	165.1	32859911
AllCCS	[M+Na-2H]-	165.1	32859911
AllCCS	[M+HCOO]-	165.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S)-Pterosin K	CC1=CC2=C(C(=O)C(C)(CO)C2)C(C)=C1CCCl	3039.1	Standard polar	33892256
(S)-Pterosin K	CC1=CC2=C(C(=O)C(C)(CO)C2)C(C)=C1CCCl	2222.4	Standard non polar	33892256
(S)-Pterosin K	CC1=CC2=C(C(=O)C(C)(CO)C2)C(C)=C1CCCl	2224.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(S)-Pterosin K,1TMS,isomer #1	CC1=CC2=C(C(=O)C(C)(CO[Si](C)(C)C)C2)C(C)=C1CCCl	2087.9	Semi standard non polar	33892256
(S)-Pterosin K,1TBDMS,isomer #1	CC1=CC2=C(C(=O)C(C)(CO[Si](C)(C)C(C)(C)C)C2)C(C)=C1CCCl	2318.1	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 - (S)-Pterosin K GC-MS (Non-derivatized) - 70eV, Positive	splash10-001r-1590000000-24254181c30326c4bb12	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Pterosin K GC-MS (1 TMS) - 70eV, Positive	splash10-00dr-9545000000-52abc3bd61627b2612b5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Pterosin K GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Pterosin K 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 - (S)-Pterosin K 10V, Positive-QTOF	splash10-00kb-0090000000-065a107ae08e9ba99281	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Pterosin K 20V, Positive-QTOF	splash10-0002-3190000000-3fa96c9dd69f10f4c300	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Pterosin K 40V, Positive-QTOF	splash10-0019-3970000000-dc688c2c3ef6863b605a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Pterosin K 10V, Positive-QTOF	splash10-00kb-0090000000-065a107ae08e9ba99281	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Pterosin K 20V, Positive-QTOF	splash10-0002-3190000000-3fa96c9dd69f10f4c300	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Pterosin K 40V, Positive-QTOF	splash10-0019-3970000000-dc688c2c3ef6863b605a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Pterosin K 10V, Negative-QTOF	splash10-014i-0090000000-afdb1a2d90949857abf3	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Pterosin K 20V, Negative-QTOF	splash10-0171-0190000000-549de2707ab7ac6fb5e0	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Pterosin K 40V, Negative-QTOF	splash10-00rb-1790000000-c0a62c4b656a47f0d7a9	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Pterosin K 10V, Negative-QTOF	splash10-014i-0090000000-afdb1a2d90949857abf3	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Pterosin K 20V, Negative-QTOF	splash10-0171-0190000000-549de2707ab7ac6fb5e0	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Pterosin K 40V, Negative-QTOF	splash10-00rb-1790000000-c0a62c4b656a47f0d7a9	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Pterosin K 10V, Negative-QTOF	splash10-014i-0090000000-7ae4cac1f8b27d802255	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Pterosin K 20V, Negative-QTOF	splash10-001i-9280000000-e587225629d4bcf3b656	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Pterosin K 40V, Negative-QTOF	splash10-0002-1980000000-50c8d4eeb6c3dc249c7d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Pterosin K 10V, Positive-QTOF	splash10-014i-0090000000-a6cf490bcc8b0ad4a590	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Pterosin K 20V, Positive-QTOF	splash10-00lr-0390000000-7a47d9dc61aaf677eeb2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Pterosin K 40V, Positive-QTOF	splash10-0fxt-0790000000-43b6ab124c309e3bbe14	2021-09-22	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

FDB015517

KNApSAcK ID

C00021504

Chemspider ID

4478771

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5320787

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 (S)-Pterosin K (HMDB0036602)

MOL for HMDB0036602 ((S)-Pterosin K)

3D MOL for HMDB0036602 ((S)-Pterosin K)

3D SDF for HMDB0036602 ((S)-Pterosin K)

3D-SDF for HMDB0036602 ((S)-Pterosin K)

PDB for HMDB0036602 ((S)-Pterosin K)

3D PDB for HMDB0036602 ((S)-Pterosin K)

SMILES for HMDB0036602 ((S)-Pterosin K)

INCHI for HMDB0036602 ((S)-Pterosin K)

Structure for HMDB0036602 ((S)-Pterosin K)

3D Structure for HMDB0036602 ((S)-Pterosin K)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra