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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:38:53 UTC

Update Date

2022-03-07 02:52:41 UTC

HMDB ID

HMDB0030761

Secondary Accession Numbers

HMDB30761

Metabolite Identification

Common Name

Pterosin O

Description

Pterosin O belongs to the class of organic compounds known as indanones. Indanones are compounds containing an indane ring bearing a ketone group. Based on a literature review very few articles have been published on Pterosin O.

Structure

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

HMDB0030761
     RDKit          3D
Pterosin O
 37 38  0  0  0  0  0  0  0  0999 V2000
    4.9305   -0.4755    0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196   -0.7862    1.8396 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7109   -0.3395    1.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2094   -0.8874    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9116   -0.3025   -0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150    0.9843   -0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9707    1.8055   -0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4473    1.5433   -0.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5992    0.8066   -0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5034   -0.4892   -0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2322   -1.0359    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1660   -2.3952    0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8635   -1.0011   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1667   -2.2115   -0.0621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7463    0.1975    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1482   -0.1023   -0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0302    1.1761   -0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0116    0.6313    0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9442   -0.7316    1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7860   -1.0512    0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9043   -0.5888    2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6602    0.7780    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2173   -1.9929    0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849   -0.6638   -0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0655    2.6634   -0.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9471    1.3472   -0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8079    2.3220   -1.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5295    2.5593   -1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0317   -3.0741   -0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432   -2.7185    0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -2.6424    1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8041    0.5091    1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7458    0.8162   -0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5521   -0.8809    0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1908   -0.4377   -1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159    2.2360   -0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2846    0.9415   -1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 11  5  1  0
 17  9  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  7 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
 12 29  1  0
 12 30  1  0
 12 31  1  0
 15 32  1  0
 16 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
M  END


  Mrv0541 05061305292D          

 17 18  0  0  0  0            999 V2000
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -0.3984    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    3.5854    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
 10  8  1  0  0  0  0
 11  3  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  5  1  0  0  0  0
 13  9  1  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
 14 12  2  0  0  0  0
 15 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17  4  1  0  0  0  0
 17  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030761

> <DATABASE_NAME>
hmdb

> <SMILES>
COCCC1=C(C)C2=C(CC(C)C2=O)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O2/c1-9-7-12-8-10(2)15(16)14(12)11(3)13(9)5-6-17-4/h7,10H,5-6,8H2,1-4H3

> <INCHI_KEY>
YGMHYALYIOLFQS-UHFFFAOYSA-N

> <FORMULA>
C15H20O2

> <MOLECULAR_WEIGHT>
232.3181

> <EXACT_MASS>
232.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.51504819953395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
3.5708230016666658

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.082068833638225

> <JCHEM_PKA_STRONGEST_BASIC>
-4.102928846499909

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
70.7047

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0030761
     RDKit          3D
Pterosin O
 37 38  0  0  0  0  0  0  0  0999 V2000
    4.9305   -0.4755    0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196   -0.7862    1.8396 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7109   -0.3395    1.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2094   -0.8874    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9116   -0.3025   -0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150    0.9843   -0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9707    1.8055   -0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4473    1.5433   -0.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5992    0.8066   -0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5034   -0.4892   -0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2322   -1.0359    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1660   -2.3952    0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8635   -1.0011   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1667   -2.2115   -0.0621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7463    0.1975    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1482   -0.1023   -0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0302    1.1761   -0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0116    0.6313    0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9442   -0.7316    1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7860   -1.0512    0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9043   -0.5888    2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6602    0.7780    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2173   -1.9929    0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849   -0.6638   -0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0655    2.6634   -0.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9471    1.3472   -0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8079    2.3220   -1.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5295    2.5593   -1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0317   -3.0741   -0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432   -2.7185    0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -2.6424    1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8041    0.5091    1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7458    0.8162   -0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5521   -0.8809    0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1908   -0.4377   -1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159    2.2360   -0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2846    0.9415   -1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 11  5  1  0
 17  9  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  7 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
 12 29  1  0
 12 30  1  0
 12 31  1  0
 15 32  1  0
 16 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 17 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      -2.713   2.843   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.530   5.923   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.531   8.233   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       5.198   5.923   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      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.268   4.089   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.744   5.553   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.531   6.693   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4   17                                                            
CONECT    5    6   13                                                       
CONECT    6    5   17                                                       
CONECT    7    9   12                                                       
CONECT    8   10   12                                                       
CONECT    9    1    7   13                                                  
CONECT   10    2    8   15                                                  
CONECT   11    3   13   14                                                  
CONECT   12    7    8   14                                                  
CONECT   13    5    9   11                                                  
CONECT   14   11   12   15                                                  
CONECT   15   10   14   16                                                  
CONECT   16   15                                                            
CONECT   17    4    6                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0030761
HETATM    1  C1  UNL     1       4.931  -0.476   0.951  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.920  -0.786   1.840  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.711  -0.339   1.414  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.209  -0.887   0.098  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.912  -0.302  -0.171  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.815   0.984  -0.632  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.971   1.806  -0.885  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.447   1.543  -0.881  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.599   0.807  -0.666  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.503  -0.489  -0.202  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.232  -1.036   0.044  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.166  -2.395   0.531  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.863  -1.001  -0.076  1.00  0.00           C  
HETATM   14  O2  UNL     1      -3.167  -2.211  -0.062  1.00  0.00           O  
HETATM   15  C13 UNL     1      -3.746   0.197   0.024  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.148  -0.102  -0.436  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.030   1.176  -0.852  1.00  0.00           C  
HETATM   18  H1  UNL     1       5.012   0.631   0.786  1.00  0.00           H  
HETATM   19  H2  UNL     1       5.944  -0.732   1.407  1.00  0.00           H  
HETATM   20  H3  UNL     1       4.786  -1.051   0.025  1.00  0.00           H  
HETATM   21  H4  UNL     1       1.904  -0.589   2.176  1.00  0.00           H  
HETATM   22  H5  UNL     1       2.660   0.778   1.336  1.00  0.00           H  
HETATM   23  H6  UNL     1       2.217  -1.993   0.192  1.00  0.00           H  
HETATM   24  H7  UNL     1       2.985  -0.664  -0.659  1.00  0.00           H  
HETATM   25  H8  UNL     1       2.066   2.663  -0.155  1.00  0.00           H  
HETATM   26  H9  UNL     1       2.947   1.347  -0.959  1.00  0.00           H  
HETATM   27  H10 UNL     1       1.808   2.322  -1.881  1.00  0.00           H  
HETATM   28  H11 UNL     1      -0.530   2.559  -1.246  1.00  0.00           H  
HETATM   29  H12 UNL     1      -0.032  -3.074  -0.361  1.00  0.00           H  
HETATM   30  H13 UNL     1      -1.143  -2.718   0.981  1.00  0.00           H  
HETATM   31  H14 UNL     1       0.604  -2.642   1.249  1.00  0.00           H  
HETATM   32  H15 UNL     1      -3.804   0.509   1.080  1.00  0.00           H  
HETATM   33  H16 UNL     1      -5.746   0.816  -0.267  1.00  0.00           H  
HETATM   34  H17 UNL     1      -5.552  -0.881   0.243  1.00  0.00           H  
HETATM   35  H18 UNL     1      -5.191  -0.438  -1.493  1.00  0.00           H  
HETATM   36  H19 UNL     1      -3.216   2.236  -0.583  1.00  0.00           H  
HETATM   37  H20 UNL     1      -3.285   0.941  -1.908  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6    6   11
CONECT    6    7    8
CONECT    7   25   26   27
CONECT    8    9    9   28
CONECT    9   10   17
CONECT   10   11   11   13
CONECT   11   12
CONECT   12   29   30   31
CONECT   13   14   14   15
CONECT   15   16   17   32
CONECT   16   33   34   35
CONECT   17   36   37
END

HMDB0030761
     RDKit          3D
Pterosin O
 37 38  0  0  0  0  0  0  0  0999 V2000
    4.9305   -0.4755    0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196   -0.7862    1.8396 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7109   -0.3395    1.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2094   -0.8874    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9116   -0.3025   -0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150    0.9843   -0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9707    1.8055   -0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4473    1.5433   -0.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5992    0.8066   -0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5034   -0.4892   -0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2322   -1.0359    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1660   -2.3952    0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8635   -1.0011   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1667   -2.2115   -0.0621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7463    0.1975    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1482   -0.1023   -0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0302    1.1761   -0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0116    0.6313    0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9442   -0.7316    1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7860   -1.0512    0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9043   -0.5888    2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6602    0.7780    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2173   -1.9929    0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849   -0.6638   -0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0655    2.6634   -0.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9471    1.3472   -0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8079    2.3220   -1.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5295    2.5593   -1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0317   -3.0741   -0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432   -2.7185    0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -2.6424    1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8041    0.5091    1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7458    0.8162   -0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5521   -0.8809    0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1908   -0.4377   -1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159    2.2360   -0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2846    0.9415   -1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 11  5  1  0
 17  9  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  7 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
 12 29  1  0
 12 30  1  0
 12 31  1  0
 15 32  1  0
 16 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₂₀O₂

Average Molecular Weight

232.3181

Monoisotopic Molecular Weight

232.146329884

IUPAC Name

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

Traditional Name

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

CAS Registry Number

54854-89-6

SMILES

COCCC1=C(C)C2=C(CC(C)C2=O)C=C1C

InChI Identifier

InChI=1S/C15H20O2/c1-9-7-12-8-10(2)15(16)14(12)11(3)13(9)5-6-17-4/h7,10H,5-6,8H2,1-4H3

InChI Key

YGMHYALYIOLFQS-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
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030761)

Cellular substructure

Membrane (HMDB: HMDB0030761)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030761)

Source

Endogenous

Endogenous (HMDB: HMDB0030761)

Plant

Plant (HMDB: HMDB0030761)

Exogenous

Food

Food (HMDB: HMDB0030761)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	45 - 46 °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	0.016 g/L	ALOGPS
logP	2.9	ALOGPS
logP	3.57	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	17.08	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	70.7 m³·mol⁻¹	ChemAxon
Polarizability	27.52 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
DarkChem	[M+H]+	152.972	31661259
DarkChem	[M-H]-	152.037	31661259
DeepCCS	[M+H]+	161.962	30932474
DeepCCS	[M-H]-	159.604	30932474
DeepCCS	[M-2H]-	192.491	30932474
DeepCCS	[M+Na]+	168.056	30932474
AllCCS	[M+H]+	153.1	32859911
AllCCS	[M+H-H2O]+	149.3	32859911
AllCCS	[M+NH4]+	156.7	32859911
AllCCS	[M+Na]+	157.7	32859911
AllCCS	[M-H]-	161.5	32859911
AllCCS	[M+Na-2H]-	161.7	32859911
AllCCS	[M+HCOO]-	162.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pterosin O	COCCC1=C(C)C2=C(CC(C)C2=O)C=C1C	2635.2	Standard polar	33892256
Pterosin O	COCCC1=C(C)C2=C(CC(C)C2=O)C=C1C	1890.4	Standard non polar	33892256
Pterosin O	COCCC1=C(C)C2=C(CC(C)C2=O)C=C1C	1940.7	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 O GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f6t-5590000000-f861f82549ae80d8ad13	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pterosin O GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pterosin O 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 O 10V, Positive-QTOF	splash10-001i-0190000000-6e79c0afa3e6b2af4ccb	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pterosin O 20V, Positive-QTOF	splash10-0fai-1890000000-2bbc5e40407c1245b4cb	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pterosin O 40V, Positive-QTOF	splash10-0081-1900000000-a34b5d10af317e8d558d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pterosin O 10V, Negative-QTOF	splash10-001i-0090000000-21181969ad2f71e2fd31	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pterosin O 20V, Negative-QTOF	splash10-001i-2190000000-5f26118747eb4dcdac20	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pterosin O 40V, Negative-QTOF	splash10-0apr-7920000000-8da28fe4ad1516fa1dd7	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pterosin O 10V, Positive-QTOF	splash10-0fai-0490000000-b192aa2fe647a1766386	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pterosin O 20V, Positive-QTOF	splash10-008i-0940000000-05c191bb33ce276910e5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pterosin O 40V, Positive-QTOF	splash10-0080-0930000000-3e0c4300ef118c1e6445	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pterosin O 10V, Negative-QTOF	splash10-001i-0090000000-6990417d5b3466fb905f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pterosin O 20V, Negative-QTOF	splash10-0019-0970000000-30459a9910d56e0b91a0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pterosin O 40V, Negative-QTOF	splash10-00a2-0910000000-3563d793365e9eb5863f	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

FDB002693

KNApSAcK ID

C00057433

Chemspider ID

26503001

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53462368

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 O (HMDB0030761)

MOL for HMDB0030761 (Pterosin O)

3D MOL for HMDB0030761 (Pterosin O)

3D SDF for HMDB0030761 (Pterosin O)

3D-SDF for HMDB0030761 (Pterosin O)

PDB for HMDB0030761 (Pterosin O)

3D PDB for HMDB0030761 (Pterosin O)

SMILES for HMDB0030761 (Pterosin O)

INCHI for HMDB0030761 (Pterosin O)

Structure for HMDB0030761 (Pterosin O)

3D Structure for HMDB0030761 (Pterosin O)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra