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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:38:54 UTC

Update Date

2022-03-07 02:52:41 UTC

HMDB ID

HMDB0030764

Secondary Accession Numbers

HMDB30764

Metabolite Identification

Common Name

Acetylpterosin C

Description

Acetylpterosin 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 Acetylpterosin C.

Structure

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

HMDB0030764
     RDKit          3D
Acetylpterosin C
 40 41  0  0  0  0  0  0  0  0999 V2000
    6.1932   -0.2523   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7154   -0.2350    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1650   -1.3632    0.2236 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0631    0.9534    0.5179 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6848    0.9419    0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9097    0.4487   -0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4366    0.4347   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2964    1.6024   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3157    2.9413   -0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6648    1.5866    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221    0.4011    0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256   -0.7706    0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2657   -0.7295    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4846   -1.9954    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5616   -1.8366    0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3188   -3.0058    0.9487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9495   -1.2725    0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4688   -1.6732   -0.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7629    0.2012    0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5615    0.9268   -0.3043 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6599    0.6710    0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6020   -1.1132    0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3866   -0.4192   -1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474    0.2390    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515    1.9570    1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678   -0.5521   -0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.1424   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4622    3.6100   -0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1248    2.9069   -1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919    3.4631    0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2340    2.5233    0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0981   -2.8900    0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035   -1.9146    0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0081   -2.1419   -0.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6083   -1.6851    1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0036   -0.8383   -1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6580   -2.1048   -1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2241   -2.4905   -0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9625    0.5163    1.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7630    1.8165    0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 13  7  1  0
 19 11  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  9 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
 17 35  1  0
 18 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
M  END


  Mrv0541 05061305292D          

 20 21  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8090   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991   -2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991   -0.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540   -3.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540   -0.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  7  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13  7  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  2  0  0  0  0
 15 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17 11  2  0  0  0  0
 18 15  1  0  0  0  0
 19 16  2  0  0  0  0
 20  6  1  0  0  0  0
 20 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030764

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H20O4/c1-8-7-13-14(16(19)10(3)15(13)18)9(2)12(8)5-6-20-11(4)17/h7,10,15,18H,5-6H2,1-4H3

> <INCHI_KEY>
KBPAOKSMUDDOIN-UHFFFAOYSA-N

> <FORMULA>
C16H20O4

> <MOLECULAR_WEIGHT>
276.3276

> <EXACT_MASS>
276.136159128

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.462913536446855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1-hydroxy-2,4,6-trimethyl-3-oxo-2,3-dihydro-1H-inden-5-yl)ethyl acetate

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
2.293918301333332

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.055329261436306

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.862099627017233

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2837996770981563

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
76.46649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(1-hydroxy-2,4,6-trimethyl-3-oxo-1,2-dihydroinden-5-yl)ethyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030764
     RDKit          3D
Acetylpterosin C
 40 41  0  0  0  0  0  0  0  0999 V2000
    6.1932   -0.2523   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7154   -0.2350    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1650   -1.3632    0.2236 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0631    0.9534    0.5179 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6848    0.9419    0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9097    0.4487   -0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4366    0.4347   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2964    1.6024   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3157    2.9413   -0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6648    1.5866    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221    0.4011    0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256   -0.7706    0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2657   -0.7295    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4846   -1.9954    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5616   -1.8366    0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3188   -3.0058    0.9487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9495   -1.2725    0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4688   -1.6732   -0.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7629    0.2012    0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5615    0.9268   -0.3043 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6599    0.6710    0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6020   -1.1132    0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3866   -0.4192   -1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474    0.2390    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515    1.9570    1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678   -0.5521   -0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.1424   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4622    3.6100   -0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1248    2.9069   -1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919    3.4631    0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2340    2.5233    0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0981   -2.8900    0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035   -1.9146    0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0081   -2.1419   -0.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6083   -1.6851    1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0036   -0.8383   -1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6580   -2.1048   -1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2241   -2.4905   -0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9625    0.5163    1.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7630    1.8165    0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 13  7  1  0
 19 11  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  9 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
 17 35  1  0
 18 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  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       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.243  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.703  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.798  -4.326   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.798  -1.834   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -3.274  -5.791   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.274  -0.369   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.335  -1.540   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4   11                                                            
CONECT    5    6   12                                                       
CONECT    6    5   20                                                       
CONECT    7    8   13                                                       
CONECT    8    1    7   12                                                  
CONECT    9    2   12   14                                                  
CONECT   10    3   15   16                                                  
CONECT   11    4   17   20                                                  
CONECT   12    5    8    9                                                  
CONECT   13    7   14   15                                                  
CONECT   14    9   13   16                                                  
CONECT   15   10   13   18                                                  
CONECT   16   10   14   19                                                  
CONECT   17   11                                                            
CONECT   18   15                                                            
CONECT   19   16                                                            
CONECT   20    6   11                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0030764
HETATM    1  C1  UNL     1       6.193  -0.252  -0.022  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.715  -0.235   0.255  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.165  -1.363   0.224  1.00  0.00           O  
HETATM    4  O2  UNL     1       4.063   0.953   0.518  1.00  0.00           O  
HETATM    5  C3  UNL     1       2.685   0.942   0.768  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.910   0.449  -0.407  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.437   0.435  -0.159  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.296   1.602  -0.177  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.316   2.941  -0.440  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.665   1.587   0.055  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.322   0.401   0.309  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.626  -0.771   0.334  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.266  -0.729   0.100  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.485  -1.995   0.126  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.562  -1.837   0.622  1.00  0.00           C  
HETATM   16  O3  UNL     1      -2.319  -3.006   0.949  1.00  0.00           O  
HETATM   17  C14 UNL     1      -3.950  -1.272   0.454  1.00  0.00           C  
HETATM   18  C15 UNL     1      -4.469  -1.673  -0.893  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.763   0.201   0.577  1.00  0.00           C  
HETATM   20  O4  UNL     1      -4.561   0.927  -0.304  1.00  0.00           O  
HETATM   21  H1  UNL     1       6.660   0.671   0.386  1.00  0.00           H  
HETATM   22  H2  UNL     1       6.602  -1.113   0.544  1.00  0.00           H  
HETATM   23  H3  UNL     1       6.387  -0.419  -1.091  1.00  0.00           H  
HETATM   24  H4  UNL     1       2.547   0.239   1.648  1.00  0.00           H  
HETATM   25  H5  UNL     1       2.351   1.957   1.095  1.00  0.00           H  
HETATM   26  H6  UNL     1       2.268  -0.552  -0.707  1.00  0.00           H  
HETATM   27  H7  UNL     1       2.100   1.142  -1.251  1.00  0.00           H  
HETATM   28  H8  UNL     1      -0.462   3.610  -0.904  1.00  0.00           H  
HETATM   29  H9  UNL     1       1.125   2.907  -1.191  1.00  0.00           H  
HETATM   30  H10 UNL     1       0.592   3.463   0.499  1.00  0.00           H  
HETATM   31  H11 UNL     1      -2.234   2.523   0.038  1.00  0.00           H  
HETATM   32  H12 UNL     1      -0.098  -2.890   0.309  1.00  0.00           H  
HETATM   33  H13 UNL     1       1.203  -1.915   0.995  1.00  0.00           H  
HETATM   34  H14 UNL     1       1.008  -2.142  -0.842  1.00  0.00           H  
HETATM   35  H15 UNL     1      -4.608  -1.685   1.259  1.00  0.00           H  
HETATM   36  H16 UNL     1      -5.004  -0.838  -1.379  1.00  0.00           H  
HETATM   37  H17 UNL     1      -3.658  -2.105  -1.519  1.00  0.00           H  
HETATM   38  H18 UNL     1      -5.224  -2.491  -0.752  1.00  0.00           H  
HETATM   39  H19 UNL     1      -3.962   0.516   1.608  1.00  0.00           H  
HETATM   40  H20 UNL     1      -4.763   1.817   0.069  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   24   25
CONECT    6    7   26   27
CONECT    7    8    8   13
CONECT    8    9   10
CONECT    9   28   29   30
CONECT   10   11   11   31
CONECT   11   12   19
CONECT   12   13   13   15
CONECT   13   14
CONECT   14   32   33   34
CONECT   15   16   16   17
CONECT   17   18   19   35
CONECT   18   36   37   38
CONECT   19   20   39
CONECT   20   40
END

HMDB0030764
     RDKit          3D
Acetylpterosin C
 40 41  0  0  0  0  0  0  0  0999 V2000
    6.1932   -0.2523   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7154   -0.2350    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1650   -1.3632    0.2236 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0631    0.9534    0.5179 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6848    0.9419    0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9097    0.4487   -0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4366    0.4347   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2964    1.6024   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3157    2.9413   -0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6648    1.5866    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221    0.4011    0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256   -0.7706    0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2657   -0.7295    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4846   -1.9954    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5616   -1.8366    0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3188   -3.0058    0.9487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9495   -1.2725    0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4688   -1.6732   -0.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7629    0.2012    0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5615    0.9268   -0.3043 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6599    0.6710    0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6020   -1.1132    0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3866   -0.4192   -1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474    0.2390    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515    1.9570    1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678   -0.5521   -0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.1424   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4622    3.6100   -0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1248    2.9069   -1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919    3.4631    0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2340    2.5233    0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0981   -2.8900    0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035   -1.9146    0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0081   -2.1419   -0.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6083   -1.6851    1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0036   -0.8383   -1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6580   -2.1048   -1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2241   -2.4905   -0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9625    0.5163    1.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7630    1.8165    0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 13  7  1  0
 19 11  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  9 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
 17 35  1  0
 18 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(1-Hydroxy-2,4,6-trimethyl-3-oxo-2,3-dihydro-1H-inden-5-yl)ethyl acetic acid	HMDB

Chemical Formula

C₁₆H₂₀O₄

Average Molecular Weight

276.3276

Monoisotopic Molecular Weight

276.136159128

IUPAC Name

2-(1-hydroxy-2,4,6-trimethyl-3-oxo-2,3-dihydro-1H-inden-5-yl)ethyl acetate

Traditional Name

2-(1-hydroxy-2,4,6-trimethyl-3-oxo-1,2-dihydroinden-5-yl)ethyl acetate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C16H20O4/c1-8-7-13-14(16(19)10(3)15(13)18)9(2)12(8)5-6-20-11(4)17/h7,10,15,18H,5-6H2,1-4H3

InChI Key

KBPAOKSMUDDOIN-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
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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: HMDB0030764)
Cytoplasm (HMDB: HMDB0030764)

Extracellular (HMDB: HMDB0030764)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030764)

Source

Endogenous

Endogenous (HMDB: HMDB0030764)

Plant

Plant (HMDB: HMDB0030764)

Exogenous

Food

Food (HMDB: HMDB0030764)

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	115 - 118 °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	0.09 g/L	ALOGPS
logP	2.12	ALOGPS
logP	2.29	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	13.86	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	76.47 m³·mol⁻¹	ChemAxon
Polarizability	30.46 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]+	166.114	31661259
DarkChem	[M-H]-	163.59	31661259
DeepCCS	[M+H]+	176.257	30932474
DeepCCS	[M-H]-	173.899	30932474
DeepCCS	[M-2H]-	206.786	30932474
DeepCCS	[M+Na]+	182.35	30932474
AllCCS	[M+H]+	164.4	32859911
AllCCS	[M+H-H2O]+	160.9	32859911
AllCCS	[M+NH4]+	167.5	32859911
AllCCS	[M+Na]+	168.4	32859911
AllCCS	[M-H]-	170.6	32859911
AllCCS	[M+Na-2H]-	170.7	32859911
AllCCS	[M+HCOO]-	170.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Acetylpterosin C	CC1C(O)C2=C(C1=O)C(C)=C(CCOC(C)=O)C(C)=C2	3230.1	Standard polar	33892256
Acetylpterosin C	CC1C(O)C2=C(C1=O)C(C)=C(CCOC(C)=O)C(C)=C2	2062.6	Standard non polar	33892256
Acetylpterosin C	CC1C(O)C2=C(C1=O)C(C)=C(CCOC(C)=O)C(C)=C2	2308.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Acetylpterosin C,1TMS,isomer #1	CC(=O)OCCC1=C(C)C=C2C(=C1C)C(=O)C(C)C2O[Si](C)(C)C	2207.0	Semi standard non polar	33892256
Acetylpterosin C,1TBDMS,isomer #1	CC(=O)OCCC1=C(C)C=C2C(=C1C)C(=O)C(C)C2O[Si](C)(C)C(C)(C)C	2427.0	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 - Acetylpterosin C GC-MS (Non-derivatized) - 70eV, Positive	splash10-0007-4690000000-a2fcfb7b95df3fc4e210	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetylpterosin C GC-MS (1 TMS) - 70eV, Positive	splash10-00dl-8092000000-4d1c7b630b3c33cc784c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetylpterosin 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 - Acetylpterosin C 10V, Positive-QTOF	splash10-0a6r-0190000000-04c2e3ffb03510e68360	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetylpterosin C 20V, Positive-QTOF	splash10-0671-1590000000-d1d50179284093322e32	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetylpterosin C 40V, Positive-QTOF	splash10-000m-2930000000-481a6395879665951990	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetylpterosin C 10V, Negative-QTOF	splash10-004i-3090000000-a2973bbfcc2a743527a3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetylpterosin C 20V, Negative-QTOF	splash10-0a4i-9040000000-4d8f4989fd1554694a82	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetylpterosin C 40V, Negative-QTOF	splash10-0a4i-9110000000-ddecb61be3750e3cbfa3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetylpterosin C 10V, Positive-QTOF	splash10-00or-0190000000-1dd765e65fcfa3bc7620	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetylpterosin C 20V, Positive-QTOF	splash10-014r-1590000000-c2681f17f2a27294c721	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetylpterosin C 40V, Positive-QTOF	splash10-0002-1910000000-06e749f3fa25eefbfaa0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetylpterosin C 10V, Negative-QTOF	splash10-0159-0090000000-118a75f16be663c0794f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetylpterosin C 20V, Negative-QTOF	splash10-0a4i-9020000000-080a5cafa8024bdcec08	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetylpterosin C 40V, Negative-QTOF	splash10-052o-8900000000-bf7af1b9faa1d2e73467	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

FDB002697

KNApSAcK ID

Not Available

Chemspider ID

4475195

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5316039

PDB ID

Not Available

ChEBI ID

168987

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 Acetylpterosin C (HMDB0030764)

MOL for HMDB0030764 (Acetylpterosin C)

3D MOL for HMDB0030764 (Acetylpterosin C)

3D SDF for HMDB0030764 (Acetylpterosin C)

3D-SDF for HMDB0030764 (Acetylpterosin C)

PDB for HMDB0030764 (Acetylpterosin C)

3D PDB for HMDB0030764 (Acetylpterosin C)

SMILES for HMDB0030764 (Acetylpterosin C)

INCHI for HMDB0030764 (Acetylpterosin C)

Structure for HMDB0030764 (Acetylpterosin C)

3D Structure for HMDB0030764 (Acetylpterosin C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra