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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

HMDB0030763

Secondary Accession Numbers

HMDB30763

Metabolite Identification

Common Name

(10S,11S)-Pterosin C

Description

(10S,11S)-Pterosin C, also known as pterosin c, 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 (10S,11S)-Pterosin C.

Structure

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

HMDB0030763
     RDKit          3D
(10S,11S)-Pterosin C
 35 36  0  0  0  0  0  0  0  0999 V2000
   -2.3659    1.5231    1.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983    0.9353    0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1002    1.1254    1.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    0.5884    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0053   -0.1566   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062   -0.3454   -0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5362   -1.1505   -2.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4092    0.1891   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7564   -0.0583   -0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5519   -1.0949   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7861   -1.2189   -0.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2829   -0.6325   -0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222   -1.4705   -1.7806 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3336    0.0835   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4642   -0.8358    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707    0.6643    1.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0926    1.9979    1.1944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0437    2.4203    2.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6837    0.7895    2.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2216    1.7444    0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2454    1.7150    2.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3369   -1.8974   -1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9565   -0.5198   -2.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -1.7469   -2.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3886    0.8655   -0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7020   -0.3936   -1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0813   -2.1074   -0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6709   -0.8855    1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9049   -0.4913   -1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792    0.8535   -0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442   -1.4006   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3103   -0.1804    0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2229   -1.4867    1.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8815    0.0962    2.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6294    2.4818    0.4381 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
  8  2  1  0
 16  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
 14 30  1  0
 15 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  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
    1.3556    3.1729    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
    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
    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
   -0.6284    1.5229    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    1.1104    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    0.8555    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    0.0709    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
  7  1  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15  5  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030763

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C(O)C2=C(C1=O)C(C)=C(CCO)C(C)=C2

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

> <INCHI_KEY>
QQPCNRKHGFIVLH-UHFFFAOYSA-N

> <FORMULA>
C14H18O3

> <MOLECULAR_WEIGHT>
234.2909

> <EXACT_MASS>
234.125594442

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.25931336708958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
1.8527928910000007

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.694383934993532

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.883440513769983

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4157204435565944

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
67.315

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.69e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030763
     RDKit          3D
(10S,11S)-Pterosin C
 35 36  0  0  0  0  0  0  0  0999 V2000
   -2.3659    1.5231    1.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983    0.9353    0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1002    1.1254    1.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    0.5884    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0053   -0.1566   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062   -0.3454   -0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5362   -1.1505   -2.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4092    0.1891   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7564   -0.0583   -0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5519   -1.0949   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7861   -1.2189   -0.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2829   -0.6325   -0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222   -1.4705   -1.7806 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3336    0.0835   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4642   -0.8358    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707    0.6643    1.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0926    1.9979    1.1944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0437    2.4203    2.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6837    0.7895    2.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2216    1.7444    0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2454    1.7150    2.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3369   -1.8974   -1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9565   -0.5198   -2.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -1.7469   -2.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3886    0.8655   -0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7020   -0.3936   -1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0813   -2.1074   -0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6709   -0.8855    1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9049   -0.4913   -1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792    0.8535   -0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442   -1.4006   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3103   -0.1804    0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2229   -1.4867    1.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8815    0.0962    2.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6294    2.4818    0.4381 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
  8  2  1  0
 16  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
 14 30  1  0
 15 31  1  0
 15 32  1  0
 15 33  1  0
 16 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      -2.713   2.843   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       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.530   4.383   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       3.864   3.613   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       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.268   1.597   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   0.132   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -0.744   5.553   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4    5   10                                                       
CONECT    5    4   15                                                       
CONECT    6    7   11                                                       
CONECT    7    1    6   10                                                  
CONECT    8    2   10   12                                                  
CONECT    9    3   13   14                                                  
CONECT   10    4    7    8                                                  
CONECT   11    6   12   13                                                  
CONECT   12    8   11   14                                                  
CONECT   13    9   11   16                                                  
CONECT   14    9   12   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    HMDB0030763
HETATM    1  C1  UNL     1      -2.366   1.523   1.620  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.198   0.935   0.922  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.100   1.125   1.392  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.214   0.588   0.758  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.005  -0.157  -0.375  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.306  -0.345  -0.844  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.536  -1.150  -2.068  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.409   0.189  -0.213  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.756  -0.058  -0.766  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.552  -1.095  -0.041  1.00  0.00           C  
HETATM   11  O1  UNL     1      -4.786  -1.219  -0.673  1.00  0.00           O  
HETATM   12  C11 UNL     1       2.283  -0.632  -0.886  1.00  0.00           C  
HETATM   13  O2  UNL     1       2.522  -1.471  -1.781  1.00  0.00           O  
HETATM   14  C12 UNL     1       3.334   0.084  -0.125  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.464  -0.836   0.281  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.671   0.664   1.076  1.00  0.00           C  
HETATM   17  O3  UNL     1       3.093   1.998   1.194  1.00  0.00           O  
HETATM   18  H1  UNL     1      -2.044   2.420   2.220  1.00  0.00           H  
HETATM   19  H2  UNL     1      -2.684   0.789   2.402  1.00  0.00           H  
HETATM   20  H3  UNL     1      -3.222   1.744   0.988  1.00  0.00           H  
HETATM   21  H4  UNL     1       0.245   1.715   2.285  1.00  0.00           H  
HETATM   22  H5  UNL     1      -1.337  -1.897  -1.786  1.00  0.00           H  
HETATM   23  H6  UNL     1      -0.957  -0.520  -2.881  1.00  0.00           H  
HETATM   24  H7  UNL     1       0.302  -1.747  -2.404  1.00  0.00           H  
HETATM   25  H8  UNL     1      -3.389   0.866  -0.829  1.00  0.00           H  
HETATM   26  H9  UNL     1      -2.702  -0.394  -1.845  1.00  0.00           H  
HETATM   27  H10 UNL     1      -3.081  -2.107  -0.087  1.00  0.00           H  
HETATM   28  H11 UNL     1      -3.671  -0.886   1.035  1.00  0.00           H  
HETATM   29  H12 UNL     1      -4.905  -0.491  -1.330  1.00  0.00           H  
HETATM   30  H13 UNL     1       3.779   0.853  -0.798  1.00  0.00           H  
HETATM   31  H14 UNL     1       4.844  -1.401  -0.612  1.00  0.00           H  
HETATM   32  H15 UNL     1       5.310  -0.180   0.595  1.00  0.00           H  
HETATM   33  H16 UNL     1       4.223  -1.487   1.124  1.00  0.00           H  
HETATM   34  H17 UNL     1       2.882   0.096   2.010  1.00  0.00           H  
HETATM   35  H18 UNL     1       2.629   2.482   0.438  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    3    8
CONECT    3    4   21
CONECT    4    5    5   16
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   30
CONECT   15   31   32   33
CONECT   16   17   34
CONECT   17   35
END

HMDB0030763
     RDKit          3D
(10S,11S)-Pterosin C
 35 36  0  0  0  0  0  0  0  0999 V2000
   -2.3659    1.5231    1.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983    0.9353    0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1002    1.1254    1.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    0.5884    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0053   -0.1566   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062   -0.3454   -0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5362   -1.1505   -2.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4092    0.1891   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7564   -0.0583   -0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5519   -1.0949   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7861   -1.2189   -0.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2829   -0.6325   -0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222   -1.4705   -1.7806 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3336    0.0835   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4642   -0.8358    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707    0.6643    1.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0926    1.9979    1.1944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0437    2.4203    2.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6837    0.7895    2.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2216    1.7444    0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2454    1.7150    2.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3369   -1.8974   -1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9565   -0.5198   -2.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -1.7469   -2.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3886    0.8655   -0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7020   -0.3936   -1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0813   -2.1074   -0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6709   -0.8855    1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9049   -0.4913   -1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792    0.8535   -0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442   -1.4006   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3103   -0.1804    0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2229   -1.4867    1.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8815    0.0962    2.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6294    2.4818    0.4381 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
  8  2  1  0
 16  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
 14 30  1  0
 15 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Pterosin c	HMDB

Chemical Formula

C₁₄H₁₈O₃

Average Molecular Weight

234.2909

Monoisotopic Molecular Weight

234.125594442

IUPAC Name

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

Traditional Name

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

CAS Registry Number

35938-43-3

SMILES

CC1C(O)C2=C(C1=O)C(C)=C(CCO)C(C)=C2

InChI Identifier

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

InChI Key

QQPCNRKHGFIVLH-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
Secondary 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: HMDB0030763)
Cytoplasm (HMDB: HMDB0030763)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030763)

Source

Endogenous

Endogenous (HMDB: HMDB0030763)

Plant

Plant (HMDB: HMDB0030763)

Exogenous

Food

Food (HMDB: HMDB0030763)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Exogenous (HMDB: HMDB0030763)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	153 - 156 °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	3.69 g/L	ALOGPS
logP	1.21	ALOGPS
logP	1.85	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	13.88	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	67.32 m³·mol⁻¹	ChemAxon
Polarizability	26.26 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]+	153.857	31661259
DarkChem	[M-H]-	152.822	31661259
DeepCCS	[M+H]+	162.02	30932474
DeepCCS	[M-H]-	159.662	30932474
DeepCCS	[M-2H]-	192.548	30932474
DeepCCS	[M+Na]+	168.113	30932474
AllCCS	[M+H]+	153.7	32859911
AllCCS	[M+H-H2O]+	149.9	32859911
AllCCS	[M+NH4]+	157.2	32859911
AllCCS	[M+Na]+	158.2	32859911
AllCCS	[M-H]-	159.0	32859911
AllCCS	[M+Na-2H]-	159.2	32859911
AllCCS	[M+HCOO]-	159.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(10S,11S)-Pterosin C	CC1C(O)C2=C(C1=O)C(C)=C(CCO)C(C)=C2	3259.3	Standard polar	33892256
(10S,11S)-Pterosin C	CC1C(O)C2=C(C1=O)C(C)=C(CCO)C(C)=C2	2120.9	Standard non polar	33892256
(10S,11S)-Pterosin C	CC1C(O)C2=C(C1=O)C(C)=C(CCO)C(C)=C2	2210.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(10S,11S)-Pterosin C,1TMS,isomer #1	CC1=CC2=C(C(=O)C(C)C2O[Si](C)(C)C)C(C)=C1CCO	2018.4	Semi standard non polar	33892256
(10S,11S)-Pterosin C,1TMS,isomer #2	CC1=CC2=C(C(=O)C(C)C2O)C(C)=C1CCO[Si](C)(C)C	2059.5	Semi standard non polar	33892256
(10S,11S)-Pterosin C,2TMS,isomer #1	CC1=CC2=C(C(=O)C(C)C2O[Si](C)(C)C)C(C)=C1CCO[Si](C)(C)C	2090.2	Semi standard non polar	33892256
(10S,11S)-Pterosin C,1TBDMS,isomer #1	CC1=CC2=C(C(=O)C(C)C2O[Si](C)(C)C(C)(C)C)C(C)=C1CCO	2254.6	Semi standard non polar	33892256
(10S,11S)-Pterosin C,1TBDMS,isomer #2	CC1=CC2=C(C(=O)C(C)C2O)C(C)=C1CCO[Si](C)(C)C(C)(C)C	2301.0	Semi standard non polar	33892256
(10S,11S)-Pterosin C,2TBDMS,isomer #1	CC1=CC2=C(C(=O)C(C)C2O[Si](C)(C)C(C)(C)C)C(C)=C1CCO[Si](C)(C)C(C)(C)C	2547.7	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 - (10S,11S)-Pterosin C GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kvk-1970000000-62b5f0f505a567b5e4da	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (10S,11S)-Pterosin C GC-MS (2 TMS) - 70eV, Positive	splash10-08p0-6179000000-bd44f820d32b75546eea	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (10S,11S)-Pterosin C GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (10S,11S)-Pterosin C 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 - (10S,11S)-Pterosin C 10V, Positive-QTOF	splash10-014r-0390000000-63b5056b51dc300c6840	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (10S,11S)-Pterosin C 20V, Positive-QTOF	splash10-014s-0960000000-2cb17535b5bb5b991f0e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (10S,11S)-Pterosin C 40V, Positive-QTOF	splash10-000b-0910000000-e0898ace3de653181223	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (10S,11S)-Pterosin C 10V, Negative-QTOF	splash10-001i-0190000000-805f4fe923d79f55e84a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (10S,11S)-Pterosin C 20V, Negative-QTOF	splash10-0fsr-0390000000-e8e1c31bd3f65049648f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (10S,11S)-Pterosin C 40V, Negative-QTOF	splash10-0005-2920000000-360421f937e8b84797ea	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (10S,11S)-Pterosin C 10V, Negative-QTOF	splash10-001i-0090000000-c6b812d37e42c36494c0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (10S,11S)-Pterosin C 20V, Negative-QTOF	splash10-001i-0290000000-390c6ba95a4dc7dc38f4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (10S,11S)-Pterosin C 40V, Negative-QTOF	splash10-0002-0910000000-1fc855bfc52088cdfd35	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (10S,11S)-Pterosin C 10V, Positive-QTOF	splash10-000i-0190000000-bc771b2e405e70e74362	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (10S,11S)-Pterosin C 20V, Positive-QTOF	splash10-00kr-0490000000-53947ccceea868a4b203	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (10S,11S)-Pterosin C 40V, Positive-QTOF	splash10-00kk-2910000000-6a3928a3f38dc6028c2e	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	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

FDB002696

KNApSAcK ID

Not Available

Chemspider ID

4478766

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5320782

PDB ID

Not Available

ChEBI ID

172475

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 (10S,11S)-Pterosin C (HMDB0030763)

MOL for HMDB0030763 ((10S,11S)-Pterosin C)

3D MOL for HMDB0030763 ((10S,11S)-Pterosin C)

3D SDF for HMDB0030763 ((10S,11S)-Pterosin C)

3D-SDF for HMDB0030763 ((10S,11S)-Pterosin C)

PDB for HMDB0030763 ((10S,11S)-Pterosin C)

3D PDB for HMDB0030763 ((10S,11S)-Pterosin C)

SMILES for HMDB0030763 ((10S,11S)-Pterosin C)

INCHI for HMDB0030763 ((10S,11S)-Pterosin C)

Structure for HMDB0030763 ((10S,11S)-Pterosin C)

3D Structure for HMDB0030763 ((10S,11S)-Pterosin C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra