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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:38:51 UTC

Update Date

2022-03-07 02:52:41 UTC

HMDB ID

HMDB0030757

Secondary Accession Numbers

HMDB30757

Metabolite Identification

Common Name

(S)-Pterosin A

Description

(S)-Pterosin A 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 a significant number of articles have been published on (S)-Pterosin A.

Structure

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

HMDB0030757
     RDKit          3D
(S)-Pterosin A
 38 39  0  0  0  0  0  0  0  0999 V2000
    2.3319   -2.7896    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3423   -1.6564    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0906   -1.8759   -0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8659   -0.8598   -0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5580    0.4149   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032    0.6434    0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208    2.0293    0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6522   -0.3784    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9669   -0.0799    1.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0991    0.0007    0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9895    0.9531   -0.8574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7326    1.2803   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7010    2.4983   -0.5544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900    0.3094   -0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3218   -0.0296    1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9721    0.9279   -1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3526    2.1591   -0.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2527   -0.8641   -1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9406   -2.8766   -0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930   -2.7541    1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7197   -3.7236    0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1608   -2.8682   -0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0735    2.3038    0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749    2.1270    1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3863    2.7768    0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    0.8823    1.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2259   -0.8718    1.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0116    0.2632    0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3715   -1.0086   -0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810    1.7118   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6662   -1.1061    1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476    0.5686    1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269   -0.0024    1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5220    1.1190   -2.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8405    0.2496   -1.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9277    2.9103   -1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094   -0.5696   -2.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7806   -1.8140   -0.9454 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
 11 30  1  0
 15 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
M  END

  Mrv0541 05061305292D          

 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 O   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>
HMDB0030757

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O3/c1-9-6-11-7-15(3,8-17)14(18)13(11)10(2)12(9)4-5-16/h6,16-17H,4-5,7-8H2,1-3H3

> <INCHI_KEY>
BDZJLPDYMKPKGC-UHFFFAOYSA-N

> <FORMULA>
C15H20O3

> <MOLECULAR_WEIGHT>
248.3175

> <EXACT_MASS>
248.141244506

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.21146268042486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
2.202939643333333

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.924706455685616

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.893475292264963

> <JCHEM_PKA_STRONGEST_BASIC>
-2.415284491286628

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
72.2292

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.05e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030757
     RDKit          3D
(S)-Pterosin A
 38 39  0  0  0  0  0  0  0  0999 V2000
    2.3319   -2.7896    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3423   -1.6564    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0906   -1.8759   -0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8659   -0.8598   -0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5580    0.4149   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032    0.6434    0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208    2.0293    0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6522   -0.3784    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9669   -0.0799    1.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0991    0.0007    0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9895    0.9531   -0.8574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7326    1.2803   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7010    2.4983   -0.5544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900    0.3094   -0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3218   -0.0296    1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9721    0.9279   -1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3526    2.1591   -0.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2527   -0.8641   -1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9406   -2.8766   -0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930   -2.7541    1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7197   -3.7236    0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1608   -2.8682   -0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0735    2.3038    0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749    2.1270    1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3863    2.7768    0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    0.8823    1.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2259   -0.8718    1.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0116    0.2632    0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3715   -1.0086   -0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810    1.7118   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6662   -1.1061    1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476    0.5686    1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269   -0.0024    1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5220    1.1190   -2.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8405    0.2496   -1.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9277    2.9103   -1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094   -0.5696   -2.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7806   -1.8140   -0.9454 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
 11 30  1  0
 15 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  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  O   UNK     0       7.865   4.383   0.000  0.00  0.00           O+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    HMDB0030757
HETATM    1  C1  UNL     1       2.332  -2.790   0.209  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.342  -1.656   0.092  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.091  -1.876  -0.436  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.866  -0.860  -0.567  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.558   0.415  -0.157  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.703   0.643   0.377  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.021   2.029   0.818  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.652  -0.378   0.504  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.967  -0.080   1.086  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.099   0.001   0.123  1.00  0.00           C  
HETATM   11  O1  UNL     1       3.990   0.953  -0.857  1.00  0.00           O  
HETATM   12  C11 UNL     1      -1.733   1.280  -0.394  1.00  0.00           C  
HETATM   13  O2  UNL     1      -1.701   2.498  -0.554  1.00  0.00           O  
HETATM   14  C12 UNL     1      -2.890   0.309  -0.384  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.322  -0.030   1.001  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.972   0.928  -1.241  1.00  0.00           C  
HETATM   17  O3  UNL     1      -4.353   2.159  -0.712  1.00  0.00           O  
HETATM   18  C15 UNL     1      -2.253  -0.864  -1.102  1.00  0.00           C  
HETATM   19  H1  UNL     1       2.941  -2.877  -0.694  1.00  0.00           H  
HETATM   20  H2  UNL     1       2.893  -2.754   1.163  1.00  0.00           H  
HETATM   21  H3  UNL     1       1.720  -3.724   0.254  1.00  0.00           H  
HETATM   22  H4  UNL     1      -0.161  -2.868  -0.759  1.00  0.00           H  
HETATM   23  H5  UNL     1       2.074   2.304   0.544  1.00  0.00           H  
HETATM   24  H6  UNL     1       0.975   2.127   1.923  1.00  0.00           H  
HETATM   25  H7  UNL     1       0.386   2.777   0.346  1.00  0.00           H  
HETATM   26  H8  UNL     1       2.954   0.882   1.674  1.00  0.00           H  
HETATM   27  H9  UNL     1       3.226  -0.872   1.825  1.00  0.00           H  
HETATM   28  H10 UNL     1       5.012   0.263   0.739  1.00  0.00           H  
HETATM   29  H11 UNL     1       4.372  -1.009  -0.296  1.00  0.00           H  
HETATM   30  H12 UNL     1       4.581   1.712  -0.694  1.00  0.00           H  
HETATM   31  H13 UNL     1      -3.666  -1.106   1.033  1.00  0.00           H  
HETATM   32  H14 UNL     1      -4.148   0.569   1.384  1.00  0.00           H  
HETATM   33  H15 UNL     1      -2.427  -0.002   1.672  1.00  0.00           H  
HETATM   34  H16 UNL     1      -3.522   1.119  -2.236  1.00  0.00           H  
HETATM   35  H17 UNL     1      -4.841   0.250  -1.365  1.00  0.00           H  
HETATM   36  H18 UNL     1      -3.928   2.910  -1.195  1.00  0.00           H  
HETATM   37  H19 UNL     1      -2.209  -0.570  -2.178  1.00  0.00           H  
HETATM   38  H20 UNL     1      -2.781  -1.814  -0.945  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   11   30
CONECT   12   13   13   14
CONECT   14   15   16   18
CONECT   15   31   32   33
CONECT   16   17   34   35
CONECT   17   36
CONECT   18   37   38
END

HMDB0030757
     RDKit          3D
(S)-Pterosin A
 38 39  0  0  0  0  0  0  0  0999 V2000
    2.3319   -2.7896    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3423   -1.6564    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0906   -1.8759   -0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8659   -0.8598   -0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5580    0.4149   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032    0.6434    0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208    2.0293    0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6522   -0.3784    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9669   -0.0799    1.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0991    0.0007    0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9895    0.9531   -0.8574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7326    1.2803   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7010    2.4983   -0.5544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900    0.3094   -0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3218   -0.0296    1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9721    0.9279   -1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3526    2.1591   -0.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2527   -0.8641   -1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9406   -2.8766   -0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930   -2.7541    1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7197   -3.7236    0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1608   -2.8682   -0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0735    2.3038    0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749    2.1270    1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3863    2.7768    0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    0.8823    1.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2259   -0.8718    1.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0116    0.2632    0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3715   -1.0086   -0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810    1.7118   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6662   -1.1061    1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476    0.5686    1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269   -0.0024    1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5220    1.1190   -2.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8405    0.2496   -1.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9277    2.9103   -1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094   -0.5696   -2.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7806   -1.8140   -0.9454 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
 11 30  1  0
 15 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-(2-Hydroxyethyl)-2-hydroxymethyl-2,5,7-trimethyl-1-indanone	HMDB
S-2,3-Dihydro-6-(2-hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-1H-inden-1-one	HMDB

Chemical Formula

C₁₅H₂₀O₃

Average Molecular Weight

248.3175

Monoisotopic Molecular Weight

248.141244506

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C15H20O3/c1-9-6-11-7-15(3,8-17)14(18)13(11)10(2)12(9)4-5-16/h6,16-17H,4-5,7-8H2,1-3H3

InChI Key

BDZJLPDYMKPKGC-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: HMDB0030757)
Cytoplasm (HMDB: HMDB0030757)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030757)

Source

Endogenous

Endogenous (HMDB: HMDB0030757)

Plant

Plant (HMDB: HMDB0030757)

Exogenous

Food

Food (HMDB: HMDB0030757)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Exogenous (HMDB: HMDB0030757)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	125 - 127 °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	0.6 g/L	ALOGPS
logP	1.36	ALOGPS
logP	2.2	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	14.89	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	3	ChemAxon
Refractivity	72.23 m³·mol⁻¹	ChemAxon
Polarizability	28.21 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]+	157.292	31661259
DarkChem	[M-H]-	156.098	31661259
DeepCCS	[M+H]+	156.823	30932474
DeepCCS	[M-H]-	154.428	30932474
DeepCCS	[M-2H]-	187.312	30932474
DeepCCS	[M+Na]+	162.872	30932474
AllCCS	[M+H]+	156.8	32859911
AllCCS	[M+H-H2O]+	153.1	32859911
AllCCS	[M+NH4]+	160.2	32859911
AllCCS	[M+Na]+	161.1	32859911
AllCCS	[M-H]-	163.9	32859911
AllCCS	[M+Na-2H]-	164.0	32859911
AllCCS	[M+HCOO]-	164.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S)-Pterosin A	CC1=CC2=C(C(=O)C(C)(CO)C2)C(C)=C1CCO	3123.2	Standard polar	33892256
(S)-Pterosin A	CC1=CC2=C(C(=O)C(C)(CO)C2)C(C)=C1CCO	2206.8	Standard non polar	33892256
(S)-Pterosin A	CC1=CC2=C(C(=O)C(C)(CO)C2)C(C)=C1CCO	2285.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(S)-Pterosin A,1TMS,isomer #1	CC1=CC2=C(C(=O)C(C)(CO[Si](C)(C)C)C2)C(C)=C1CCO	2068.5	Semi standard non polar	33892256
(S)-Pterosin A,1TMS,isomer #2	CC1=CC2=C(C(=O)C(C)(CO)C2)C(C)=C1CCO[Si](C)(C)C	2107.2	Semi standard non polar	33892256
(S)-Pterosin A,2TMS,isomer #1	CC1=CC2=C(C(=O)C(C)(CO[Si](C)(C)C)C2)C(C)=C1CCO[Si](C)(C)C	2100.0	Semi standard non polar	33892256
(S)-Pterosin A,1TBDMS,isomer #1	CC1=CC2=C(C(=O)C(C)(CO[Si](C)(C)C(C)(C)C)C2)C(C)=C1CCO	2295.0	Semi standard non polar	33892256
(S)-Pterosin A,1TBDMS,isomer #2	CC1=CC2=C(C(=O)C(C)(CO)C2)C(C)=C1CCO[Si](C)(C)C(C)(C)C	2338.5	Semi standard non polar	33892256
(S)-Pterosin A,2TBDMS,isomer #1	CC1=CC2=C(C(=O)C(C)(CO[Si](C)(C)C(C)(C)C)C2)C(C)=C1CCO[Si](C)(C)C(C)(C)C	2568.8	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 - (S)-Pterosin A GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-1690000000-79c8adc5702c4ef44dcf	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Pterosin A GC-MS (2 TMS) - 70eV, Positive	splash10-00bi-9268000000-883b87ccfeeddcac4699	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Pterosin A 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 A 10V, Positive-QTOF	splash10-001j-0090000000-b40d6bb97414b0dcde42	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Pterosin A 20V, Positive-QTOF	splash10-03e9-2390000000-0ec2fd40ac8956d0b1c6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Pterosin A 40V, Positive-QTOF	splash10-03dj-1890000000-cc6c2a3ca6de66b6345f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Pterosin A 10V, Negative-QTOF	splash10-0002-0090000000-e6b79ec5d5697ffd8fde	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Pterosin A 20V, Negative-QTOF	splash10-00mk-0490000000-d40efa6a925aa24f0bdc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Pterosin A 40V, Negative-QTOF	splash10-0fya-2950000000-4920171a95a42cb5996d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Pterosin A 10V, Positive-QTOF	splash10-0002-0090000000-6f045ce700983730945e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Pterosin A 20V, Positive-QTOF	splash10-0ue9-0190000000-bd208601c4026eb0d263	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Pterosin A 40V, Positive-QTOF	splash10-0udi-0890000000-dc6f02c8a62583d20112	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Pterosin A 10V, Negative-QTOF	splash10-0002-0090000000-75954533c8a93b3508d2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Pterosin A 20V, Negative-QTOF	splash10-002b-0190000000-d3b04e114dc96563b0a6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Pterosin A 40V, Negative-QTOF	splash10-0002-0950000000-99947a487821679ef948	2021-09-24	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

FDB002689

KNApSAcK ID

Not Available

Chemspider ID

4478764

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5320779

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 A (HMDB0030757)

MOL for HMDB0030757 ((S)-Pterosin A)

3D MOL for HMDB0030757 ((S)-Pterosin A)

3D SDF for HMDB0030757 ((S)-Pterosin A)

3D-SDF for HMDB0030757 ((S)-Pterosin A)

PDB for HMDB0030757 ((S)-Pterosin A)

3D PDB for HMDB0030757 ((S)-Pterosin A)

SMILES for HMDB0030757 ((S)-Pterosin A)

INCHI for HMDB0030757 ((S)-Pterosin A)

Structure for HMDB0030757 ((S)-Pterosin A)

3D Structure for HMDB0030757 ((S)-Pterosin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra