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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:13:17 UTC

Update Date

2022-09-22 17:44:27 UTC

HMDB ID

HMDB0256673

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Polygodial

Description

5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalene-1,2-dicarbaldehyde belongs to the class of organic compounds known as organic oxides. These are organic compounds containing an oxide group. Based on a literature review very few articles have been published on 5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalene-1,2-dicarbaldehyde. This compound has been identified in human blood as reported by (PMID: 31557052 ). Polygodial is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Polygodial is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0256673
     RDKit          3D
Polygodial
 39 40  0  0  0  0  0  0  0  0999 V2000
   -2.8147   -0.1274   -0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7017    0.6869   -0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1355    2.1317   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7379    0.3210    1.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075   -1.1078    1.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4191   -1.6910    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3799   -0.7264   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0485   -1.5118   -1.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5197   -0.2276    0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2665   -1.4189    1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5828   -2.3538    0.5080 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4522    0.5717   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8850    0.3984   -0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4120   -0.4685    0.6421 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8703    1.4757   -0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4062    1.6835   -0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3950    0.4073   -0.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8543   -1.1530   -0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6759   -0.1255   -1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7816    0.3768   -0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7812    2.7243    0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2409    2.2424   -0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7594    2.6437   -1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8038    0.4995    1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1355    0.9944    2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0945   -1.2229    2.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3560   -1.7015    1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3130   -2.2919    1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8920   -2.4768   -0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161   -1.3392   -2.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9512   -2.6264   -1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0866   -1.2105   -1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356    0.3541    1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5603   -1.4771    2.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5302    1.0013   -0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5128    2.0779   -1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1237    2.3958   -0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1901    2.1723   -1.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6562    0.0994   -1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 12 15  2  0
 15 16  1  0
 16 17  1  0
 17  2  1  0
 17  7  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  8 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 13 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
M  END


  Mrv1533004181501432D          

 17 18  0  0  0  0            999 V2000
   -0.5303    0.6320    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
    0.5303    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
    0.0000   -1.6500    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 12 15  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256673

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCCC2(C)C1CC=C(C=O)C2C=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)12(10-17)11(9-16)5-6-13(14)15/h5,9-10,12-13H,4,6-8H2,1-3H3

> <INCHI_KEY>
AZJUJOFIHHNCSV-UHFFFAOYSA-N

> <FORMULA>
C15H22O2

> <MOLECULAR_WEIGHT>
234.339

> <EXACT_MASS>
234.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
26.594343118472104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalene-1,2-dicarbaldehyde

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
2.5326191689999997

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.909705751958874

> <JCHEM_PKA_STRONGEST_BASIC>
-4.960113234118011

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
69.1067

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0256673
     RDKit          3D
Polygodial
 39 40  0  0  0  0  0  0  0  0999 V2000
   -2.8147   -0.1274   -0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7017    0.6869   -0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1355    2.1317   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7379    0.3210    1.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075   -1.1078    1.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4191   -1.6910    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3799   -0.7264   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0485   -1.5118   -1.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5197   -0.2276    0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2665   -1.4189    1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5828   -2.3538    0.5080 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4522    0.5717   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8850    0.3984   -0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4120   -0.4685    0.6421 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8703    1.4757   -0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4062    1.6835   -0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3950    0.4073   -0.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8543   -1.1530   -0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6759   -0.1255   -1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7816    0.3768   -0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7812    2.7243    0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2409    2.2424   -0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7594    2.6437   -1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8038    0.4995    1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1355    0.9944    2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0945   -1.2229    2.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3560   -1.7015    1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3130   -2.2919    1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8920   -2.4768   -0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161   -1.3392   -2.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9512   -2.6264   -1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0866   -1.2105   -1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356    0.3541    1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5603   -1.4771    2.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5302    1.0013   -0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5128    2.0779   -1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1237    2.3958   -0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1901    2.1723   -1.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6562    0.0994   -1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 12 15  2  0
 15 16  1  0
 16 17  1  0
 17  2  1  0
 17  7  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  8 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 13 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
M  END

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0      -0.990   1.180   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       0.990   1.180   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    9                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   15                                             
CONECT    8    7                                                            
CONECT    9    7    2   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12    7   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0256673
HETATM    1  C1  UNL     1      -2.815  -0.127  -0.770  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.702   0.687  -0.095  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.135   2.132  -0.199  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.738   0.321   1.361  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.407  -1.108   1.576  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.419  -1.691   0.632  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.380  -0.726  -0.162  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.048  -1.512  -1.276  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.520  -0.228   0.723  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.266  -1.419   1.202  1.00  0.00           C  
HETATM   11  O1  UNL     1       2.583  -2.354   0.508  1.00  0.00           O  
HETATM   12  C11 UNL     1       2.452   0.572  -0.113  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.885   0.398  -0.103  1.00  0.00           C  
HETATM   14  O2  UNL     1       4.412  -0.468   0.642  1.00  0.00           O  
HETATM   15  C13 UNL     1       1.870   1.476  -0.886  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.406   1.683  -0.923  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.395   0.407  -0.768  1.00  0.00           C  
HETATM   18  H1  UNL     1      -2.854  -1.153  -0.420  1.00  0.00           H  
HETATM   19  H2  UNL     1      -2.676  -0.126  -1.866  1.00  0.00           H  
HETATM   20  H3  UNL     1      -3.782   0.377  -0.545  1.00  0.00           H  
HETATM   21  H4  UNL     1      -1.781   2.724   0.688  1.00  0.00           H  
HETATM   22  H5  UNL     1      -3.241   2.242  -0.192  1.00  0.00           H  
HETATM   23  H6  UNL     1      -1.759   2.644  -1.083  1.00  0.00           H  
HETATM   24  H7  UNL     1      -2.804   0.500   1.692  1.00  0.00           H  
HETATM   25  H8  UNL     1      -1.135   0.994   2.004  1.00  0.00           H  
HETATM   26  H9  UNL     1      -1.094  -1.223   2.656  1.00  0.00           H  
HETATM   27  H10 UNL     1      -2.356  -1.701   1.507  1.00  0.00           H  
HETATM   28  H11 UNL     1       0.313  -2.292   1.251  1.00  0.00           H  
HETATM   29  H12 UNL     1      -0.892  -2.477  -0.026  1.00  0.00           H  
HETATM   30  H13 UNL     1       0.416  -1.339  -2.198  1.00  0.00           H  
HETATM   31  H14 UNL     1       0.951  -2.626  -1.124  1.00  0.00           H  
HETATM   32  H15 UNL     1       2.087  -1.210  -1.460  1.00  0.00           H  
HETATM   33  H16 UNL     1       1.136   0.354   1.583  1.00  0.00           H  
HETATM   34  H17 UNL     1       2.560  -1.477   2.248  1.00  0.00           H  
HETATM   35  H18 UNL     1       4.530   1.001  -0.726  1.00  0.00           H  
HETATM   36  H19 UNL     1       2.513   2.078  -1.507  1.00  0.00           H  
HETATM   37  H20 UNL     1       0.124   2.396  -0.090  1.00  0.00           H  
HETATM   38  H21 UNL     1       0.190   2.172  -1.917  1.00  0.00           H  
HETATM   39  H22 UNL     1      -0.656   0.099  -1.826  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    4   17
CONECT    3   21   22   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7   28   29
CONECT    7    8    9   17
CONECT    8   30   31   32
CONECT    9   10   12   33
CONECT   10   11   11   34
CONECT   12   13   15   15
CONECT   13   14   14   35
CONECT   15   16   36
CONECT   16   17   37   38
CONECT   17   39
END

HMDB0256673
     RDKit          3D
Polygodial
 39 40  0  0  0  0  0  0  0  0999 V2000
   -2.8147   -0.1274   -0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7017    0.6869   -0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1355    2.1317   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7379    0.3210    1.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075   -1.1078    1.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4191   -1.6910    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3799   -0.7264   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0485   -1.5118   -1.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5197   -0.2276    0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2665   -1.4189    1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5828   -2.3538    0.5080 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4522    0.5717   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8850    0.3984   -0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4120   -0.4685    0.6421 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8703    1.4757   -0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4062    1.6835   -0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3950    0.4073   -0.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8543   -1.1530   -0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6759   -0.1255   -1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7816    0.3768   -0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7812    2.7243    0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2409    2.2424   -0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7594    2.6437   -1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8038    0.4995    1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1355    0.9944    2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0945   -1.2229    2.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3560   -1.7015    1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3130   -2.2919    1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8920   -2.4768   -0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161   -1.3392   -2.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9512   -2.6264   -1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0866   -1.2105   -1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356    0.3541    1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5603   -1.4771    2.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5302    1.0013   -0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5128    2.0779   -1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1237    2.3958   -0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1901    2.1723   -1.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6562    0.0994   -1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 12 15  2  0
 15 16  1  0
 16 17  1  0
 17  2  1  0
 17  7  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  8 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 13 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₂₂O₂

Average Molecular Weight

234.339

Monoisotopic Molecular Weight

234.161979948

IUPAC Name

5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalene-1,2-dicarbaldehyde

Traditional Name

5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde

CAS Registry Number

Not Available

SMILES

CC1(C)CCCC2(C)C1CC=C(C=O)C2C=O

InChI Identifier

InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)12(10-17)11(9-16)5-6-13(14)15/h5,9-10,12-13H,4,6-8H2,1-3H3

InChI Key

AZJUJOFIHHNCSV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organic oxides. These are organic compounds containing an oxide group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organic oxides

Sub Class

Not Available

Direct Parent

Organic oxides

Alternative Parents

Substituents

Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	3.5	ALOGPS
logP	2.53	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	15.91	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	69.11 m³·mol⁻¹	ChemAxon
Polarizability	26.59 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
DeepCCS	[M+H]+	155.265	30932474
DeepCCS	[M-H]-	152.907	30932474
DeepCCS	[M-2H]-	186.9	30932474
DeepCCS	[M+Na]+	162.543	30932474
AllCCS	[M+H]+	155.1	32859911
AllCCS	[M+H-H2O]+	151.4	32859911
AllCCS	[M+NH4]+	158.5	32859911
AllCCS	[M+Na]+	159.5	32859911
AllCCS	[M-H]-	161.2	32859911
AllCCS	[M+Na-2H]-	161.6	32859911
AllCCS	[M+HCOO]-	162.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Polygodial	CC1(C)CCCC2(C)C1CC=C(C=O)C2C=O	2556.3	Standard polar	33892256
Polygodial	CC1(C)CCCC2(C)C1CC=C(C=O)C2C=O	1798.6	Standard non polar	33892256
Polygodial	CC1(C)CCCC2(C)C1CC=C(C=O)C2C=O	1854.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Polygodial,1TMS,isomer #1	CC1(C)CCCC2(C)C(=CO[Si](C)(C)C)C(C=O)=CCC12	2082.8	Semi standard non polar	33892256
Polygodial,1TMS,isomer #1	CC1(C)CCCC2(C)C(=CO[Si](C)(C)C)C(C=O)=CCC12	1897.0	Standard non polar	33892256
Polygodial,1TMS,isomer #1	CC1(C)CCCC2(C)C(=CO[Si](C)(C)C)C(C=O)=CCC12	2320.3	Standard polar	33892256
Polygodial,1TBDMS,isomer #1	CC1(C)CCCC2(C)C(=CO[Si](C)(C)C(C)(C)C)C(C=O)=CCC12	2326.9	Semi standard non polar	33892256
Polygodial,1TBDMS,isomer #1	CC1(C)CCCC2(C)C(=CO[Si](C)(C)C(C)(C)C)C(C=O)=CCC12	2109.1	Standard non polar	33892256
Polygodial,1TBDMS,isomer #1	CC1(C)CCCC2(C)C(=CO[Si](C)(C)C(C)(C)C)C(C=O)=CCC12	2485.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Polygodial GC-MS (Non-derivatized) - 70eV, Positive	splash10-0avi-0970000000-4500e8e85ace49b9c5ac	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polygodial GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4257294

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Polygodial (HMDB0256673)

MOL for HMDB0256673 (Polygodial)

3D MOL for HMDB0256673 (Polygodial)

3D SDF for HMDB0256673 (Polygodial)

3D-SDF for HMDB0256673 (Polygodial)

PDB for HMDB0256673 (Polygodial)

3D PDB for HMDB0256673 (Polygodial)

SMILES for HMDB0256673 (Polygodial)

INCHI for HMDB0256673 (Polygodial)

Structure for HMDB0256673 (Polygodial)

3D Structure for HMDB0256673 (Polygodial)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra