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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:29:50 UTC

Update Date

2022-03-07 02:55:40 UTC

HMDB ID

HMDB0038218

Secondary Accession Numbers

HMDB38218

Metabolite Identification

Common Name

Pterosin N

Description

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

Structure

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

HMDB0038218
     RDKit          3D
Pterosin N
 35 36  0  0  0  0  0  0  0  0999 V2000
    2.3173   -2.2420    0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2418   -1.2542    0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0272   -1.4665    0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0644   -0.6087    0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9112    0.4745   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3484    0.6898   -0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057    1.8814   -1.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4182   -0.1722   -0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242    0.1237   -1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035    0.8147   -0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0435    0.1257    1.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1722    1.1851   -0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4194    2.2616   -0.8450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2180    0.4199    0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2465   -0.1645   -0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8548    1.2250    1.4110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668   -0.6654    1.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7175   -2.1127    1.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8506   -3.2542    0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1411   -2.2343    0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1533   -2.3271    1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5432    2.2867   -1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319    2.6554   -1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2835    1.5895   -2.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5916    0.6789   -2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2219   -0.8315   -1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3091    1.8079    0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6725    1.0001   -0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.6083    1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1888   -1.2862   -0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0387    0.0888   -1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2908    0.1366   -0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7726    0.8478    1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5073   -0.6168    2.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8697   -1.6651    0.8722 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
 11 29  1  0
 15 30  1  0
 15 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 17 35  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    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 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
   -1.2415    0.9709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  6  2  0  0  0  0
  9  2  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  4  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13 12  1  0  0  0  0
 14  3  1  0  0  0  0
 14  7  1  0  0  0  0
 14 13  1  0  0  0  0
 15  5  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038218

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC2=C(C(=O)C(C)(O)C2)C(C)=C1CCO

> <INCHI_IDENTIFIER>
InChI=1S/C14H18O3/c1-8-6-10-7-14(3,17)13(16)12(10)9(2)11(8)4-5-15/h6,15,17H,4-5,7H2,1-3H3

> <INCHI_KEY>
FQLXILLXEWJGFO-UHFFFAOYSA-N

> <FORMULA>
C14H18O3

> <MOLECULAR_WEIGHT>
234.2909

> <EXACT_MASS>
234.125594442

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.268690001843296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
1.946410185

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.878093027556734

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.07930810063581

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4161312560681587

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
67.5845

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038218
     RDKit          3D
Pterosin N
 35 36  0  0  0  0  0  0  0  0999 V2000
    2.3173   -2.2420    0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2418   -1.2542    0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0272   -1.4665    0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0644   -0.6087    0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9112    0.4745   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3484    0.6898   -0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057    1.8814   -1.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4182   -0.1722   -0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242    0.1237   -1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035    0.8147   -0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0435    0.1257    1.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1722    1.1851   -0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4194    2.2616   -0.8450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2180    0.4199    0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2465   -0.1645   -0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8548    1.2250    1.4110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668   -0.6654    1.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7175   -2.1127    1.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8506   -3.2542    0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1411   -2.2343    0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1533   -2.3271    1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5432    2.2867   -1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319    2.6554   -1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2835    1.5895   -2.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5916    0.6789   -2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2219   -0.8315   -1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3091    1.8079    0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6725    1.0001   -0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.6083    1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1888   -1.2862   -0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0387    0.0888   -1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2908    0.1366   -0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7726    0.8478    1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5073   -0.6168    2.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8697   -1.6651    0.8722 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
 11 29  1  0
 15 30  1  0
 15 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 17 35  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       3.864   2.073   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       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.268   4.089   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.173   2.843   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      -0.744   5.553   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -2.317   1.812   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3   14                                                            
CONECT    4    5   11                                                       
CONECT    5    4   15                                                       
CONECT    6    8   10                                                       
CONECT    7   10   14                                                       
CONECT    8    1    6   11                                                  
CONECT    9    2   11   12                                                  
CONECT   10    6    7   12                                                  
CONECT   11    4    8    9                                                  
CONECT   12    9   10   13                                                  
CONECT   13   12   14   16                                                  
CONECT   14    3    7   13   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    HMDB0038218
HETATM    1  C1  UNL     1       2.317  -2.242   0.729  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.242  -1.254   0.393  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.027  -1.466   0.950  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.064  -0.609   0.676  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.911   0.474  -0.139  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.348   0.690  -0.694  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.506   1.881  -1.566  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.418  -0.172  -0.429  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.724   0.124  -1.042  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.704   0.815  -0.147  1.00  0.00           C  
HETATM   11  O1  UNL     1       4.043   0.126   1.001  1.00  0.00           O  
HETATM   12  C11 UNL     1      -2.172   1.185  -0.251  1.00  0.00           C  
HETATM   13  O2  UNL     1      -2.419   2.262  -0.845  1.00  0.00           O  
HETATM   14  C12 UNL     1      -3.218   0.420   0.481  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.247  -0.165  -0.468  1.00  0.00           C  
HETATM   16  O3  UNL     1      -3.855   1.225   1.411  1.00  0.00           O  
HETATM   17  C14 UNL     1      -2.467  -0.665   1.169  1.00  0.00           C  
HETATM   18  H1  UNL     1       2.717  -2.113   1.743  1.00  0.00           H  
HETATM   19  H2  UNL     1       1.851  -3.254   0.638  1.00  0.00           H  
HETATM   20  H3  UNL     1       3.141  -2.234   0.006  1.00  0.00           H  
HETATM   21  H4  UNL     1      -0.153  -2.327   1.600  1.00  0.00           H  
HETATM   22  H5  UNL     1       1.543   2.287  -1.545  1.00  0.00           H  
HETATM   23  H6  UNL     1      -0.232   2.655  -1.261  1.00  0.00           H  
HETATM   24  H7  UNL     1       0.284   1.589  -2.613  1.00  0.00           H  
HETATM   25  H8  UNL     1       2.592   0.679  -2.006  1.00  0.00           H  
HETATM   26  H9  UNL     1       3.222  -0.832  -1.377  1.00  0.00           H  
HETATM   27  H10 UNL     1       3.309   1.808   0.166  1.00  0.00           H  
HETATM   28  H11 UNL     1       4.672   1.000  -0.692  1.00  0.00           H  
HETATM   29  H12 UNL     1       4.800   0.608   1.417  1.00  0.00           H  
HETATM   30  H13 UNL     1      -4.189  -1.286  -0.411  1.00  0.00           H  
HETATM   31  H14 UNL     1      -4.039   0.089  -1.527  1.00  0.00           H  
HETATM   32  H15 UNL     1      -5.291   0.137  -0.197  1.00  0.00           H  
HETATM   33  H16 UNL     1      -4.773   0.848   1.528  1.00  0.00           H  
HETATM   34  H17 UNL     1      -2.507  -0.617   2.279  1.00  0.00           H  
HETATM   35  H18 UNL     1      -2.870  -1.665   0.872  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   11   29
CONECT   12   13   13   14
CONECT   14   15   16   17
CONECT   15   30   31   32
CONECT   16   33
CONECT   17   34   35
END

HMDB0038218
     RDKit          3D
Pterosin N
 35 36  0  0  0  0  0  0  0  0999 V2000
    2.3173   -2.2420    0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2418   -1.2542    0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0272   -1.4665    0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0644   -0.6087    0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9112    0.4745   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3484    0.6898   -0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057    1.8814   -1.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4182   -0.1722   -0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242    0.1237   -1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035    0.8147   -0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0435    0.1257    1.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1722    1.1851   -0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4194    2.2616   -0.8450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2180    0.4199    0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2465   -0.1645   -0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8548    1.2250    1.4110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668   -0.6654    1.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7175   -2.1127    1.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8506   -3.2542    0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1411   -2.2343    0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1533   -2.3271    1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5432    2.2867   -1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319    2.6554   -1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2835    1.5895   -2.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5916    0.6789   -2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2219   -0.8315   -1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3091    1.8079    0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6725    1.0001   -0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.6083    1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1888   -1.2862   -0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0387    0.0888   -1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2908    0.1366   -0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7726    0.8478    1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5073   -0.6168    2.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8697   -1.6651    0.8722 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
 11 29  1  0
 15 30  1  0
 15 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 17 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,3-dihydro-2-Hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-1H-inden-1-one, 9ci	HMDB
2-Hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-1-indanone	HMDB

Chemical Formula

C₁₄H₁₈O₃

Average Molecular Weight

234.2909

Monoisotopic Molecular Weight

234.125594442

IUPAC Name

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

Traditional Name

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

CAS Registry Number

54797-11-4

SMILES

CC1=CC2=C(C(=O)C(C)(O)C2)C(C)=C1CCO

InChI Identifier

InChI=1S/C14H18O3/c1-8-6-10-7-14(3,17)13(16)12(10)9(2)11(8)4-5-15/h6,15,17H,4-5,7H2,1-3H3

InChI Key

FQLXILLXEWJGFO-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
Acyloin
Tertiary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038218)
Cytoplasm (HMDB: HMDB0038218)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038218)

Source

Exogenous

Food

Food (HMDB: HMDB0038218)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0038218)

Not Available

Nutrient (HMDB: HMDB0038218)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	165 - 167 °C	Not Available
Boiling Point	443.39 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	465.7 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	-0.651 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.33 g/L	ALOGPS
logP	1.1	ALOGPS
logP	1.95	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	13.08	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	67.58 m³·mol⁻¹	ChemAxon
Polarizability	26.27 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]+	153.646	31661259
DarkChem	[M-H]-	153.424	31661259
DeepCCS	[M+H]+	153.364	30932474
DeepCCS	[M-H]-	150.969	30932474
DeepCCS	[M-2H]-	183.93	30932474
DeepCCS	[M+Na]+	159.322	30932474
AllCCS	[M+H]+	152.8	32859911
AllCCS	[M+H-H2O]+	149.0	32859911
AllCCS	[M+NH4]+	156.4	32859911
AllCCS	[M+Na]+	157.4	32859911
AllCCS	[M-H]-	159.0	32859911
AllCCS	[M+Na-2H]-	159.1	32859911
AllCCS	[M+HCOO]-	159.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pterosin N	CC1=CC2=C(C(=O)C(C)(O)C2)C(C)=C1CCO	3114.1	Standard polar	33892256
Pterosin N	CC1=CC2=C(C(=O)C(C)(O)C2)C(C)=C1CCO	2074.1	Standard non polar	33892256
Pterosin N	CC1=CC2=C(C(=O)C(C)(O)C2)C(C)=C1CCO	2092.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pterosin N,1TMS,isomer #1	CC1=CC2=C(C(=O)C(C)(O[Si](C)(C)C)C2)C(C)=C1CCO	1985.1	Semi standard non polar	33892256
Pterosin N,1TMS,isomer #2	CC1=CC2=C(C(=O)C(C)(O)C2)C(C)=C1CCO[Si](C)(C)C	1987.4	Semi standard non polar	33892256
Pterosin N,2TMS,isomer #1	CC1=CC2=C(C(=O)C(C)(O[Si](C)(C)C)C2)C(C)=C1CCO[Si](C)(C)C	2033.3	Semi standard non polar	33892256
Pterosin N,1TBDMS,isomer #1	CC1=CC2=C(C(=O)C(C)(O[Si](C)(C)C(C)(C)C)C2)C(C)=C1CCO	2220.6	Semi standard non polar	33892256
Pterosin N,1TBDMS,isomer #2	CC1=CC2=C(C(=O)C(C)(O)C2)C(C)=C1CCO[Si](C)(C)C(C)(C)C	2226.9	Semi standard non polar	33892256
Pterosin N,2TBDMS,isomer #1	CC1=CC2=C(C(=O)C(C)(O[Si](C)(C)C(C)(C)C)C2)C(C)=C1CCO[Si](C)(C)C(C)(C)C	2482.8	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 N GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-0950000000-9fb2720bba124d4328fc	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pterosin N GC-MS (2 TMS) - 70eV, Positive	splash10-01w0-9168000000-4996811b976948b14036	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pterosin N GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pterosin N 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 N 10V, Positive-QTOF	splash10-014r-0190000000-c5fe7f222aeec0fe8b29	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pterosin N 20V, Positive-QTOF	splash10-014j-0970000000-a85315269b8e61299604	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pterosin N 40V, Positive-QTOF	splash10-0002-1920000000-47c1ea5e21f425e1aafd	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pterosin N 10V, Negative-QTOF	splash10-001i-0090000000-95ae467596c2c494b4ae	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pterosin N 20V, Negative-QTOF	splash10-0uyi-0190000000-d473339108f022a1fbd9	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pterosin N 40V, Negative-QTOF	splash10-0ap1-1920000000-8dbaca53ee7214866899	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pterosin N 10V, Positive-QTOF	splash10-00kr-0190000000-c5916d6cb78890167b9c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pterosin N 20V, Positive-QTOF	splash10-00kb-0930000000-a491af29903bef724903	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pterosin N 40V, Positive-QTOF	splash10-0f6t-1910000000-35dd2225de67c0a99c92	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pterosin N 10V, Negative-QTOF	splash10-001i-0190000000-60a434c8c0f2703c9b4a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pterosin N 20V, Negative-QTOF	splash10-0uyr-0490000000-a223a8f189278c2766ec	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pterosin N 40V, Negative-QTOF	splash10-0002-0910000000-ec964afaae754cf44ec8	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

FDB017460

KNApSAcK ID

C00021509

Chemspider ID

131085

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

148710

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1526471

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 N (HMDB0038218)

MOL for HMDB0038218 (Pterosin N)

3D MOL for HMDB0038218 (Pterosin N)

3D SDF for HMDB0038218 (Pterosin N)

3D-SDF for HMDB0038218 (Pterosin N)

PDB for HMDB0038218 (Pterosin N)

3D PDB for HMDB0038218 (Pterosin N)

SMILES for HMDB0038218 (Pterosin N)

INCHI for HMDB0038218 (Pterosin N)

Structure for HMDB0038218 (Pterosin N)

3D Structure for HMDB0038218 (Pterosin N)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra