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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 22:11:24 UTC

Update Date

2021-09-23 22:11:24 UTC

HMDB ID

HMDB0302966

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Acetyl dehydrorishitinol

Description

Acetyl dehydrorishitinol is a member of the class of compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Acetyl dehydrorishitinol is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Acetyl dehydrorishitinol can be found in potato, which makes acetyl dehydrorishitinol a potential biomarker for the consumption of this food product.

Structure

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

HMDB0302966
     RDKit          3D
Acetyl dehydrorishitinol
 41 42  0  0  0  0  0  0  0  0999 V2000
   -4.9032   -0.1464   -1.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6610    0.1911   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0709    1.2764   -0.7577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1414   -0.6377    0.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011   -0.4239    1.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0166    0.8411    2.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0694   -1.5504    2.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066   -0.5644    0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0604   -1.6574    0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3594   -1.8671   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -0.5866   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4206   -0.5745   -0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2460   -1.7803   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0306    0.6333   -0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2845    1.7774   -0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8960    1.7294   -0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483    2.9997   -0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886    0.5378   -0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1951    0.4857   -0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5141    0.7785   -1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5089   -0.9076   -0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6835   -0.4969   -2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9598    0.9930    2.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6913    0.7721    2.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2621    1.7316    1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2863   -2.4805    1.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1717   -1.5320    2.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014   -1.2909    2.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3098   -2.4415    1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9784   -2.5165    0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338   -2.3806   -0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1424   -2.4294   -1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3081   -1.5047   -0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0053   -2.3384    0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1156    0.7342   -0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894    2.7099   -1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5395    2.9023   -1.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8279    3.8438   -1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175    3.2582   -0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842    0.4231   -1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4948    1.4890    0.0296 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
  5  7  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19  8  1  0
 18 11  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  6 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  7 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 19 40  1  0
 19 41  1  0
M  END


  Mrv0541 02241212582D          

 19 20  0  0  0  0            999 V2000
   -4.8027   -0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5171   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5171   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8027   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0587   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0587   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3443   -0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3443   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6298   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6298   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8098    0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8098   -2.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9153   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9153   -2.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009   -2.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009   -2.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9153   -3.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4864   -3.3295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1 11  1  0  0  0  0
  4 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302966

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC(C)(C)C1=CCC2=C(C1)C(C)=CC=C2C

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O2/c1-11-6-7-12(2)16-10-14(8-9-15(11)16)17(4,5)19-13(3)18/h6-8H,9-10H2,1-5H3

> <INCHI_KEY>
IYWWINMILOVFBK-UHFFFAOYSA-N

> <FORMULA>
C17H22O2

> <MOLECULAR_WEIGHT>
258.3554

> <EXACT_MASS>
258.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
30.555994667384546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(5,8-dimethyl-1,4-dihydronaphthalen-2-yl)propan-2-yl acetate

> <ALOGPS_LOGP>
5.16

> <JCHEM_LOGP>
4.191288362333332

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.021495192702113

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
79.00439999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(5,8-dimethyl-1,4-dihydronaphthalen-2-yl)propan-2-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0302966
     RDKit          3D
Acetyl dehydrorishitinol
 41 42  0  0  0  0  0  0  0  0999 V2000
   -4.9032   -0.1464   -1.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6610    0.1911   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0709    1.2764   -0.7577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1414   -0.6377    0.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011   -0.4239    1.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0166    0.8411    2.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0694   -1.5504    2.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066   -0.5644    0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0604   -1.6574    0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3594   -1.8671   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -0.5866   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4206   -0.5745   -0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2460   -1.7803   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0306    0.6333   -0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2845    1.7774   -0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8960    1.7294   -0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483    2.9997   -0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886    0.5378   -0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1951    0.4857   -0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5141    0.7785   -1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5089   -0.9076   -0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6835   -0.4969   -2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9598    0.9930    2.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6913    0.7721    2.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2621    1.7316    1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2863   -2.4805    1.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1717   -1.5320    2.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014   -1.2909    2.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3098   -2.4415    1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9784   -2.5165    0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338   -2.3806   -0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1424   -2.4294   -1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3081   -1.5047   -0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0053   -2.3384    0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1156    0.7342   -0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894    2.7099   -1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5395    2.9023   -1.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8279    3.8438   -1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175    3.2582   -0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842    0.4231   -1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4948    1.4890    0.0296 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
  5  7  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19  8  1  0
 18 11  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  6 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  7 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 19 40  1  0
 19 41  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -8.965  -0.055   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.299  -0.825   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.299  -2.365   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.965  -3.135   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.576  -2.365   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.576  -0.825   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.243  -0.055   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.243  -3.135   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.909  -2.365   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.909  -0.825   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.978   1.485   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.978  -4.675   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.575  -3.135   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.242  -2.365   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.575  -4.675   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.242  -3.905   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.242  -5.445   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.575  -6.215   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.908  -6.215   0.000  0.00  0.00           O+0
CONECT    1    2    6   11                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    7    9                                                       
CONECT   11    1                                                            
CONECT   12    4                                                            
CONECT   13    9   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0302966
HETATM    1  C1  UNL     1      -4.903  -0.146  -1.296  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.661   0.191  -0.523  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.071   1.276  -0.758  1.00  0.00           O  
HETATM    4  O2  UNL     1      -3.141  -0.638   0.432  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.001  -0.424   1.193  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.017   0.841   2.028  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.069  -1.550   2.278  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.707  -0.564   0.500  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.060  -1.657   0.647  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.359  -1.867  -0.010  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.041  -0.587  -0.288  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.421  -0.575  -0.355  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.246  -1.780  -0.161  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.031   0.633  -0.616  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.285   1.777  -0.802  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.896   1.729  -0.727  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.148   3.000  -0.937  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.289   0.538  -0.469  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.195   0.486  -0.391  1.00  0.00           C  
HETATM   20  H1  UNL     1      -5.514   0.778  -1.323  1.00  0.00           H  
HETATM   21  H2  UNL     1      -5.509  -0.908  -0.741  1.00  0.00           H  
HETATM   22  H3  UNL     1      -4.683  -0.497  -2.303  1.00  0.00           H  
HETATM   23  H4  UNL     1      -0.960   0.993   2.381  1.00  0.00           H  
HETATM   24  H5  UNL     1      -2.691   0.772   2.895  1.00  0.00           H  
HETATM   25  H6  UNL     1      -2.262   1.732   1.433  1.00  0.00           H  
HETATM   26  H7  UNL     1      -2.286  -2.480   1.730  1.00  0.00           H  
HETATM   27  H8  UNL     1      -1.172  -1.532   2.885  1.00  0.00           H  
HETATM   28  H9  UNL     1      -3.001  -1.291   2.857  1.00  0.00           H  
HETATM   29  H10 UNL     1      -0.310  -2.442   1.297  1.00  0.00           H  
HETATM   30  H11 UNL     1       1.978  -2.517   0.639  1.00  0.00           H  
HETATM   31  H12 UNL     1       1.234  -2.381  -0.997  1.00  0.00           H  
HETATM   32  H13 UNL     1       4.142  -2.429  -1.071  1.00  0.00           H  
HETATM   33  H14 UNL     1       5.308  -1.505  -0.093  1.00  0.00           H  
HETATM   34  H15 UNL     1       4.005  -2.338   0.768  1.00  0.00           H  
HETATM   35  H16 UNL     1       5.116   0.734  -0.687  1.00  0.00           H  
HETATM   36  H17 UNL     1       3.789   2.710  -1.005  1.00  0.00           H  
HETATM   37  H18 UNL     1       0.539   2.902  -1.857  1.00  0.00           H  
HETATM   38  H19 UNL     1       1.828   3.844  -1.078  1.00  0.00           H  
HETATM   39  H20 UNL     1       0.518   3.258  -0.040  1.00  0.00           H  
HETATM   40  H21 UNL     1      -0.584   0.423  -1.418  1.00  0.00           H  
HETATM   41  H22 UNL     1      -0.495   1.489   0.030  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    7    8
CONECT    6   23   24   25
CONECT    7   26   27   28
CONECT    8    9    9   19
CONECT    9   10   29
CONECT   10   11   30   31
CONECT   11   12   12   18
CONECT   12   13   14
CONECT   13   32   33   34
CONECT   14   15   15   35
CONECT   15   16   36
CONECT   16   17   18   18
CONECT   17   37   38   39
CONECT   18   19
CONECT   19   40   41
END

HMDB0302966
     RDKit          3D
Acetyl dehydrorishitinol
 41 42  0  0  0  0  0  0  0  0999 V2000
   -4.9032   -0.1464   -1.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6610    0.1911   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0709    1.2764   -0.7577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1414   -0.6377    0.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011   -0.4239    1.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0166    0.8411    2.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0694   -1.5504    2.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066   -0.5644    0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0604   -1.6574    0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3594   -1.8671   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -0.5866   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4206   -0.5745   -0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2460   -1.7803   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0306    0.6333   -0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2845    1.7774   -0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8960    1.7294   -0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483    2.9997   -0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886    0.5378   -0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1951    0.4857   -0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5141    0.7785   -1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5089   -0.9076   -0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6835   -0.4969   -2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9598    0.9930    2.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6913    0.7721    2.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2621    1.7316    1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2863   -2.4805    1.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1717   -1.5320    2.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014   -1.2909    2.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3098   -2.4415    1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9784   -2.5165    0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338   -2.3806   -0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1424   -2.4294   -1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3081   -1.5047   -0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0053   -2.3384    0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1156    0.7342   -0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894    2.7099   -1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5395    2.9023   -1.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8279    3.8438   -1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175    3.2582   -0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842    0.4231   -1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4948    1.4890    0.0296 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
  5  7  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19  8  1  0
 18 11  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  6 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  7 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 19 40  1  0
 19 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(5,8-Dimethyl-1,4-dihydronaphthalen-2-yl)propan-2-yl acetic acid	Generator

Chemical Formula

C₁₇H₂₂O₂

Average Molecular Weight

258.3554

Monoisotopic Molecular Weight

258.161979948

IUPAC Name

2-(5,8-dimethyl-1,4-dihydronaphthalen-2-yl)propan-2-yl acetate

Traditional Name

2-(5,8-dimethyl-1,4-dihydronaphthalen-2-yl)propan-2-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC(C)(C)C1=CCC2=C(C1)C(C)=CC=C2C

InChI Identifier

InChI=1S/C17H22O2/c1-11-6-7-12(2)16-10-14(8-9-15(11)16)17(4,5)19-13(3)18/h6-8H,9-10H2,1-5H3

InChI Key

IYWWINMILOVFBK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

Alternative Parents

Substituents

Naphthalene
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Potato (FooDB: FOOD00175)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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
logP	5.16	ALOGPS
logP	4.19	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	79 m³·mol⁻¹	ChemAxon
Polarizability	30.56 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
AllCCS	[M+H]+	159.957	32859911
AllCCS	[M+H-H2O]+	156.335	32859911
AllCCS	[M+Na]+	164.289	32859911
AllCCS	[M+NH4]+	163.321	32859911
AllCCS	[M-H]-	169.283	32859911
AllCCS	[M+Na-2H]-	169.201	32859911
AllCCS	[M+HCOO]-	169.233	32859911
DeepCCS	[M+H]+	160.823	30932474
DeepCCS	[M-H]-	158.465	30932474
DeepCCS	[M-2H]-	192.017	30932474
DeepCCS	[M+Na]+	167.144	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl dehydrorishitinol 10V, Positive-QTOF	splash10-0a4i-0490000000-ee785f57a74e3bd0da2f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl dehydrorishitinol 20V, Positive-QTOF	splash10-0aos-1930000000-7bb80fb2ed7c9471b5af	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl dehydrorishitinol 40V, Positive-QTOF	splash10-001l-2910000000-dba35bcd3391e5c5368d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl dehydrorishitinol 10V, Negative-QTOF	splash10-0a4i-1190000000-a5ae60a9fcf0f6baa798	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl dehydrorishitinol 20V, Negative-QTOF	splash10-0aor-3390000000-e71cb1e0836ce61f74d5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl dehydrorishitinol 40V, Negative-QTOF	splash10-052b-3920000000-eabf5a92e433e8ac6434	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl dehydrorishitinol 10V, Positive-QTOF	splash10-0002-0900000000-0a5f158702e2982d634a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl dehydrorishitinol 20V, Positive-QTOF	splash10-000t-0900000000-a56989ca4defd32e40bf	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl dehydrorishitinol 40V, Positive-QTOF	splash10-053r-1900000000-2f5115ba8eba8425409c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl dehydrorishitinol 10V, Negative-QTOF	splash10-0002-2900000000-d6de6e18f79d3842c752	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl dehydrorishitinol 20V, Negative-QTOF	splash10-0a4i-9340000000-81c46537926bb158753c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl dehydrorishitinol 40V, Negative-QTOF	splash10-0a4l-9410000000-2dcf91393bcdc2475582	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB007088

KNApSAcK ID

Not Available

Chemspider ID

59696677

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Not Available

Showing metabocard for Acetyl dehydrorishitinol (HMDB0302966)

MOL for HMDB0302966 (Acetyl dehydrorishitinol)

3D MOL for HMDB0302966 (Acetyl dehydrorishitinol)

3D SDF for HMDB0302966 (Acetyl dehydrorishitinol)

3D-SDF for HMDB0302966 (Acetyl dehydrorishitinol)

PDB for HMDB0302966 (Acetyl dehydrorishitinol)

3D PDB for HMDB0302966 (Acetyl dehydrorishitinol)

SMILES for HMDB0302966 (Acetyl dehydrorishitinol)

INCHI for HMDB0302966 (Acetyl dehydrorishitinol)

Structure for HMDB0302966 (Acetyl dehydrorishitinol)

3D Structure for HMDB0302966 (Acetyl dehydrorishitinol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra