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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:38:52 UTC

Update Date

2022-03-07 02:52:41 UTC

HMDB ID

HMDB0030759

Secondary Accession Numbers

HMDB30759

Metabolite Identification

Common Name

(R)-Pterosin B

Description

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

Structure

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

HMDB0030759
     RDKit          3D
(R)-Pterosin B
 34 35  0  0  0  0  0  0  0  0999 V2000
   -2.1993   -2.1058   -0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620   -1.1607   -0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2292   -1.6348   -0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3162   -0.8001   -0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1397    0.5322   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567    1.0468   -0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2794    2.4764    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2132    0.1874   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983    0.6699   -0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1499    0.2130    1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4529    0.6500    1.2968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4567    1.1424   -0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7878    2.3421   -0.4457 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4339    0.0456   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5689   -0.1957    1.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792   -1.1178   -0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3041   -2.7975    0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1208   -1.6304   -1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075   -2.7812   -1.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582   -2.6965   -1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1332    2.6205    1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1416    2.9978   -0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6067    2.9974   -0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439    1.7731   -0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2804    0.3567   -1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1288   -0.8735    1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4588    0.6557    1.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6557    0.8842    2.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4138    0.3031   -0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5273   -0.3033    1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0716   -1.1564    1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0831    0.6660    1.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794   -1.2745   -1.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0350   -2.0324   -0.2784 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
  8  2  1  0
 16  4  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 14 29  1  0
 15 30  1  0
 15 31  1  0
 15 32  1  0
 16 33  1  0
 16 34  1  0
M  END


  Mrv0541 05061305292D          

 16 17  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
    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
   -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
    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
  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
  9  7  1  0  0  0  0
 10  3  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  8  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  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15  5  1  0  0  0  0
 16 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030759

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CC2=C(C1=O)C(C)=C(CCO)C(C)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C14H18O2/c1-8-6-11-7-9(2)14(16)13(11)10(3)12(8)4-5-15/h6,9,15H,4-5,7H2,1-3H3

> <INCHI_KEY>
SJNCSXMTBXDZQA-UHFFFAOYSA-N

> <FORMULA>
C14H18O2

> <MOLECULAR_WEIGHT>
218.2915

> <EXACT_MASS>
218.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.37801547852274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
2.9276964979999995

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.15150351793765

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.850970495421702

> <JCHEM_PKA_STRONGEST_BASIC>
-2.415098349800215

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
65.9535

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.62e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0030759
     RDKit          3D
(R)-Pterosin B
 34 35  0  0  0  0  0  0  0  0999 V2000
   -2.1993   -2.1058   -0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620   -1.1607   -0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2292   -1.6348   -0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3162   -0.8001   -0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1397    0.5322   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567    1.0468   -0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2794    2.4764    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2132    0.1874   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983    0.6699   -0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1499    0.2130    1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4529    0.6500    1.2968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4567    1.1424   -0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7878    2.3421   -0.4457 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4339    0.0456   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5689   -0.1957    1.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792   -1.1178   -0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3041   -2.7975    0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1208   -1.6304   -1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075   -2.7812   -1.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582   -2.6965   -1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1332    2.6205    1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1416    2.9978   -0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6067    2.9974   -0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439    1.7731   -0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2804    0.3567   -1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1288   -0.8735    1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4588    0.6557    1.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6557    0.8842    2.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4138    0.3031   -0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5273   -0.3033    1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0716   -1.1564    1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0831    0.6660    1.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794   -1.2745   -1.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0350   -2.0324   -0.2784 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
  8  2  1  0
 16  4  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 14 29  1  0
 15 30  1  0
 15 31  1  0
 15 32  1  0
 16 33  1  0
 16 34  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.713   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       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      -1.173   2.843   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  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
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4    5   12                                                       
CONECT    5    4   15                                                       
CONECT    6    8   11                                                       
CONECT    7    9   11                                                       
CONECT    8    1    6   12                                                  
CONECT    9    2    7   14                                                  
CONECT   10    3   12   13                                                  
CONECT   11    6    7   13                                                  
CONECT   12    4    8   10                                                  
CONECT   13   10   11   14                                                  
CONECT   14    9   13   16                                                  
CONECT   15    5                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0256915
HETATM    1  C1  UNL     1      -2.096   0.854   2.339  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.026   0.634   1.376  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.299   0.596   1.774  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.355   0.393   0.903  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.033   0.224  -0.428  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.292   0.257  -0.867  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.678   0.085  -2.273  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.325   0.463   0.044  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.714   0.493  -0.397  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.500  -0.763  -0.101  1.00  0.00           C  
HETATM   11  O1  UNL     1      -4.801  -0.528  -0.602  1.00  0.00           O  
HETATM   12  C11 UNL     1       2.256   0.030  -1.155  1.00  0.00           C  
HETATM   13  O2  UNL     1       2.394  -0.349  -2.326  1.00  0.00           O  
HETATM   14  C12 UNL     1       3.401   0.364  -0.266  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.578  -0.541  -0.437  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.821   0.323   1.124  1.00  0.00           C  
HETATM   17  H1  UNL     1      -2.928   1.477   1.978  1.00  0.00           H  
HETATM   18  H2  UNL     1      -1.646   1.448   3.192  1.00  0.00           H  
HETATM   19  H3  UNL     1      -2.409  -0.097   2.818  1.00  0.00           H  
HETATM   20  H4  UNL     1       0.547   0.730   2.833  1.00  0.00           H  
HETATM   21  H5  UNL     1      -1.147   0.990  -2.710  1.00  0.00           H  
HETATM   22  H6  UNL     1      -1.366  -0.810  -2.324  1.00  0.00           H  
HETATM   23  H7  UNL     1       0.166  -0.164  -2.942  1.00  0.00           H  
HETATM   24  H8  UNL     1      -3.273   1.399  -0.042  1.00  0.00           H  
HETATM   25  H9  UNL     1      -2.755   0.592  -1.523  1.00  0.00           H  
HETATM   26  H10 UNL     1      -3.595  -1.011   0.954  1.00  0.00           H  
HETATM   27  H11 UNL     1      -3.117  -1.612  -0.731  1.00  0.00           H  
HETATM   28  H12 UNL     1      -4.761  -0.273  -1.567  1.00  0.00           H  
HETATM   29  H13 UNL     1       3.726   1.387  -0.557  1.00  0.00           H  
HETATM   30  H14 UNL     1       4.363  -1.472   0.147  1.00  0.00           H  
HETATM   31  H15 UNL     1       5.467   0.001  -0.041  1.00  0.00           H  
HETATM   32  H16 UNL     1       4.729  -0.729  -1.508  1.00  0.00           H  
HETATM   33  H17 UNL     1       3.205   1.230   1.649  1.00  0.00           H  
HETATM   34  H18 UNL     1       3.089  -0.582   1.665  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    3    8
CONECT    3    4   20
CONECT    4    5    5   16
CONECT    5    6   12
CONECT    6    7    8    8
CONECT    7   21   22   23
CONECT    8    9
CONECT    9   10   24   25
CONECT   10   11   26   27
CONECT   11   28
CONECT   12   13   13   14
CONECT   14   15   16   29
CONECT   15   30   31   32
CONECT   16   33   34
END

HMDB0030759
     RDKit          3D
(R)-Pterosin B
 34 35  0  0  0  0  0  0  0  0999 V2000
   -2.1993   -2.1058   -0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620   -1.1607   -0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2292   -1.6348   -0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3162   -0.8001   -0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1397    0.5322   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567    1.0468   -0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2794    2.4764    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2132    0.1874   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983    0.6699   -0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1499    0.2130    1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4529    0.6500    1.2968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4567    1.1424   -0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7878    2.3421   -0.4457 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4339    0.0456   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5689   -0.1957    1.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792   -1.1178   -0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3041   -2.7975    0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1208   -1.6304   -1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075   -2.7812   -1.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582   -2.6965   -1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1332    2.6205    1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1416    2.9978   -0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6067    2.9974   -0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439    1.7731   -0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2804    0.3567   -1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1288   -0.8735    1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4588    0.6557    1.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6557    0.8842    2.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4138    0.3031   -0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5273   -0.3033    1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0716   -1.1564    1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0831    0.6660    1.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794   -1.2745   -1.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0350   -2.0324   -0.2784 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
  8  2  1  0
 16  4  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 14 29  1  0
 15 30  1  0
 15 31  1  0
 15 32  1  0
 16 33  1  0
 16 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2R)-Pterosin b	HMDB
6-(2-Hydroxyethyl)-2,5,7-trimethyl-(-)-1-indanone	HMDB
Pterosin b	HMDB

Chemical Formula

C₁₄H₁₈O₂

Average Molecular Weight

218.2915

Monoisotopic Molecular Weight

218.13067982

IUPAC Name

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

Traditional Name

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

CAS Registry Number

34175-96-7

SMILES

CC1CC2=C(C1=O)C(C)=C(CCO)C(C)=C2

InChI Identifier

InChI=1S/C14H18O2/c1-8-6-11-7-9(2)14(16)13(11)10(3)12(8)4-5-15/h6,9,15H,4-5,7H2,1-3H3

InChI Key

SJNCSXMTBXDZQA-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
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: HMDB0030759)
Cytoplasm (HMDB: HMDB0030759)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030759)

Source

Endogenous

Endogenous (HMDB: HMDB0030759)

Plant

Plant (HMDB: HMDB0030759)

Exogenous

Food

Food (HMDB: HMDB0030759)

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	109 - 110 °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	0.036 g/L	ALOGPS
logP	2.44	ALOGPS
logP	2.93	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	15.85	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	65.95 m³·mol⁻¹	ChemAxon
Polarizability	25.38 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]+	150.085	31661259
DarkChem	[M-H]-	148.645	31661259
DeepCCS	[M+H]+	159.023	30932474
DeepCCS	[M-H]-	156.665	30932474
DeepCCS	[M-2H]-	189.665	30932474
DeepCCS	[M+Na]+	165.116	30932474
AllCCS	[M+H]+	149.0	32859911
AllCCS	[M+H-H2O]+	145.0	32859911
AllCCS	[M+NH4]+	152.7	32859911
AllCCS	[M+Na]+	153.7	32859911
AllCCS	[M-H]-	156.0	32859911
AllCCS	[M+Na-2H]-	156.2	32859911
AllCCS	[M+HCOO]-	156.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(R)-Pterosin B	CC1CC2=C(C1=O)C(C)=C(CCO)C(C)=C2	2927.2	Standard polar	33892256
(R)-Pterosin B	CC1CC2=C(C1=O)C(C)=C(CCO)C(C)=C2	1989.2	Standard non polar	33892256
(R)-Pterosin B	CC1CC2=C(C1=O)C(C)=C(CCO)C(C)=C2	2027.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(R)-Pterosin B,1TMS,isomer #1	CC1=CC2=C(C(=O)C(C)C2)C(C)=C1CCO[Si](C)(C)C	1906.2	Semi standard non polar	33892256
(R)-Pterosin B,1TBDMS,isomer #1	CC1=CC2=C(C(=O)C(C)C2)C(C)=C1CCO[Si](C)(C)C(C)(C)C	2142.8	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 - (R)-Pterosin B GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f79-0920000000-dfe363ce0a1d1a5c384a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-Pterosin B GC-MS (1 TMS) - 70eV, Positive	splash10-00bi-7390000000-2617a3d27ba3286a0c85	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-Pterosin B GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-Pterosin B GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-Pterosin B GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-Pterosin B GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	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 - (R)-Pterosin B 10V, Positive-QTOF	splash10-0uxr-0190000000-da195ce161b490ac1a9a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Pterosin B 20V, Positive-QTOF	splash10-0uxr-0940000000-c94506abb7c952c48781	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Pterosin B 40V, Positive-QTOF	splash10-0kh1-1900000000-45b06dbb67dbaedc03fb	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Pterosin B 10V, Negative-QTOF	splash10-014i-0590000000-6b09e2b3fe9d37530928	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Pterosin B 20V, Negative-QTOF	splash10-00kr-0940000000-41b69d4db6477fb1d34d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Pterosin B 40V, Negative-QTOF	splash10-0abl-5900000000-f3cfccd80bf590c28449	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Pterosin B 10V, Negative-QTOF	splash10-014i-0090000000-e1c46d2c9ef1a5ca2714	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Pterosin B 20V, Negative-QTOF	splash10-014i-0690000000-8f2c305013f2f24a081e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Pterosin B 40V, Negative-QTOF	splash10-00lr-0910000000-1fe4ca5071b7b8cfff2f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Pterosin B 10V, Positive-QTOF	splash10-014i-0290000000-8285253ff8079ac68d38	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Pterosin B 20V, Positive-QTOF	splash10-0gi9-0940000000-3319bb06d718cec728fc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Pterosin B 40V, Positive-QTOF	splash10-0540-0900000000-c64d4f1e2837aff36399	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

FDB002691

KNApSAcK ID

Not Available

Chemspider ID

4478765

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5320780

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 (R)-Pterosin B (HMDB0030759)

MOL for HMDB0030759 ((R)-Pterosin B)

3D MOL for HMDB0030759 ((R)-Pterosin B)

3D SDF for HMDB0030759 ((R)-Pterosin B)

3D-SDF for HMDB0030759 ((R)-Pterosin B)

PDB for HMDB0030759 ((R)-Pterosin B)

3D PDB for HMDB0030759 ((R)-Pterosin B)

SMILES for HMDB0030759 ((R)-Pterosin B)

INCHI for HMDB0030759 ((R)-Pterosin B)

Structure for HMDB0030759 ((R)-Pterosin B)

3D Structure for HMDB0030759 ((R)-Pterosin B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra