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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:27 UTC

Update Date

2022-03-07 02:52:43 UTC

HMDB ID

HMDB0030858

Secondary Accession Numbers

HMDB30858

Metabolite Identification

Common Name

Austdiol

Description

Austdiol belongs to the class of organic compounds known as azaphilones. These are a structurally variable family of fungal polyketide metabolites possessing a highly oxygenated pyranoquinone bicyclic core, usually known as isochromene, and a quaternary carbon center. Based on a literature review a significant number of articles have been published on Austdiol.

Structure

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

HMDB0030858
     RDKit          3D
Austdiol
 29 30  0  0  0  0  0  0  0  0999 V2000
    4.1415   -0.0076   -0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7254   -0.3541   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9143    0.6410    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    0.3794    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2838    1.3653    0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1283    2.7320    0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2467    3.1800    0.7968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7001    0.9857    1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3409    1.6638    1.8921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2679   -0.1596    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4641    0.2661   -1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5038   -0.4915    0.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3719   -1.3784    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7773   -2.3312   -0.5097 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0472   -0.9941    0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8833   -1.9280   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024   -1.6237   -0.4946 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2008    0.5843   -1.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5432    0.6360    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6949   -0.9725   -0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3072    1.6157    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6350    3.4424    1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1294    1.1583   -1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8513   -0.5380   -1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4597    0.6416   -1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3762   -0.5675    1.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278   -1.7463    1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4903   -3.2507   -0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5379   -2.9483   -0.3847 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  2  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17  2  1  0
 15  4  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  6 22  1  0
 11 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 16 29  1  0
M  END

  Mrv0541 05061305332D          

 17 18  0  0  0  0            999 V2000
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111    1.6002    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
   -0.7145    1.2375    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
    0.0000    0.0000    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
    0.0000    0.8250    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
    0.7145    1.2375    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
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414    0.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  2  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  4  2  0  0  0  0
 14 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17  5  1  0  0  0  0
 17  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030858

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC2=C(C=O)C(=O)C(C)(O)C(O)C2=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C12H12O5/c1-6-3-7-8(4-13)10(14)12(2,16)11(15)9(7)5-17-6/h3-5,11,15-16H,1-2H3

> <INCHI_KEY>
QVMUHZHZYCDMAI-UHFFFAOYSA-N

> <FORMULA>
C12H12O5

> <MOLECULAR_WEIGHT>
236.2207

> <EXACT_MASS>
236.068473494

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
22.785163142254266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,8-dihydroxy-3,7-dimethyl-6-oxo-7,8-dihydro-6H-isochromene-5-carbaldehyde

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
-1.1267165773333332

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.922823589579785

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.143795962265115

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6305616546100543

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
61.4202

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,8-dihydroxy-3,7-dimethyl-6-oxo-8H-isochromene-5-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030858
     RDKit          3D
Austdiol
 29 30  0  0  0  0  0  0  0  0999 V2000
    4.1415   -0.0076   -0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7254   -0.3541   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9143    0.6410    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    0.3794    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2838    1.3653    0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1283    2.7320    0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2467    3.1800    0.7968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7001    0.9857    1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3409    1.6638    1.8921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2679   -0.1596    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4641    0.2661   -1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5038   -0.4915    0.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3719   -1.3784    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7773   -2.3312   -0.5097 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0472   -0.9941    0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8833   -1.9280   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024   -1.6237   -0.4946 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2008    0.5843   -1.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5432    0.6360    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6949   -0.9725   -0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3072    1.6157    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6350    3.4424    1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1294    1.1583   -1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8513   -0.5380   -1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4597    0.6416   -1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3762   -0.5675    1.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278   -1.7463    1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4903   -3.2507   -0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5379   -2.9483   -0.3847 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  2  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17  2  1  0
 15  4  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  6 22  1  0
 11 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 16 29  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      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.194   2.987   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   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      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.184   1.273   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   12                                                            
CONECT    3    6    7                                                       
CONECT    4    8   13                                                       
CONECT    5    9   17                                                       
CONECT    6    1    3   17                                                  
CONECT    7    3    8    9                                                  
CONECT    8    4    7   10                                                  
CONECT    9    5    7   11                                                  
CONECT   10    8   12   14                                                  
CONECT   11    9   12   15                                                  
CONECT   12    2   10   11   16                                             
CONECT   13    4                                                            
CONECT   14   10                                                            
CONECT   15   11                                                            
CONECT   16   12                                                            
CONECT   17    5    6                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0030858
HETATM    1  C1  UNL     1       4.142  -0.008  -0.607  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.725  -0.354  -0.341  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.914   0.641   0.075  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.506   0.379   0.357  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.284   1.365   0.768  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.128   2.732   0.971  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.247   3.180   0.797  1.00  0.00           O  
HETATM    8  C7  UNL     1      -1.700   0.986   1.042  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.341   1.664   1.892  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.268  -0.160   0.303  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.464   0.266  -1.137  1.00  0.00           C  
HETATM   12  O3  UNL     1      -3.504  -0.492   0.843  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.372  -1.378   0.409  1.00  0.00           C  
HETATM   14  O4  UNL     1      -1.777  -2.331  -0.510  1.00  0.00           O  
HETATM   15  C11 UNL     1       0.047  -0.994   0.165  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.883  -1.928  -0.243  1.00  0.00           C  
HETATM   17  O5  UNL     1       2.202  -1.624  -0.495  1.00  0.00           O  
HETATM   18  H1  UNL     1       4.201   0.584  -1.544  1.00  0.00           H  
HETATM   19  H2  UNL     1       4.543   0.636   0.221  1.00  0.00           H  
HETATM   20  H3  UNL     1       4.695  -0.973  -0.672  1.00  0.00           H  
HETATM   21  H4  UNL     1       2.307   1.616   0.195  1.00  0.00           H  
HETATM   22  H5  UNL     1      -0.635   3.442   1.315  1.00  0.00           H  
HETATM   23  H6  UNL     1      -3.129   1.158  -1.109  1.00  0.00           H  
HETATM   24  H7  UNL     1      -2.851  -0.538  -1.779  1.00  0.00           H  
HETATM   25  H8  UNL     1      -1.460   0.642  -1.488  1.00  0.00           H  
HETATM   26  H9  UNL     1      -3.376  -0.567   1.819  1.00  0.00           H  
HETATM   27  H10 UNL     1      -1.428  -1.746   1.444  1.00  0.00           H  
HETATM   28  H11 UNL     1      -1.490  -3.251  -0.278  1.00  0.00           H  
HETATM   29  H12 UNL     1       0.538  -2.948  -0.385  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    3   17
CONECT    3    4   21
CONECT    4    5    5   15
CONECT    5    6    8
CONECT    6    7    7   22
CONECT    8    9    9   10
CONECT   10   11   12   13
CONECT   11   23   24   25
CONECT   12   26
CONECT   13   14   15   27
CONECT   14   28
CONECT   15   16   16
CONECT   16   17   29
END

HMDB0030858
     RDKit          3D
Austdiol
 29 30  0  0  0  0  0  0  0  0999 V2000
    4.1415   -0.0076   -0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7254   -0.3541   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9143    0.6410    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    0.3794    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2838    1.3653    0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1283    2.7320    0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2467    3.1800    0.7968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7001    0.9857    1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3409    1.6638    1.8921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2679   -0.1596    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4641    0.2661   -1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5038   -0.4915    0.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3719   -1.3784    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7773   -2.3312   -0.5097 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0472   -0.9941    0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8833   -1.9280   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024   -1.6237   -0.4946 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2008    0.5843   -1.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5432    0.6360    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6949   -0.9725   -0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3072    1.6157    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6350    3.4424    1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1294    1.1583   -1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8513   -0.5380   -1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4597    0.6416   -1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3762   -0.5675    1.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278   -1.7463    1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4903   -3.2507   -0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5379   -2.9483   -0.3847 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  2  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17  2  1  0
 15  4  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  6 22  1  0
 11 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 16 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(7R,8S)-7,8-Dihydroxy-3,7-dimethyl-6-oxo-7,8-dihydro-6H-isochromene-5-carbaldehyde	HMDB
7,8-Dihydro-7,8-dihydroxy-3,7-dimethyl-6-oxo-6H-2-benzopyran-5-carboxaldehyde, 9ci	HMDB
Austadiol	HMDB
Austidiol	HMDB
Austdiol	MeSH

Chemical Formula

C₁₂H₁₂O₅

Average Molecular Weight

236.2207

Monoisotopic Molecular Weight

236.068473494

IUPAC Name

7,8-dihydroxy-3,7-dimethyl-6-oxo-7,8-dihydro-6H-isochromene-5-carbaldehyde

Traditional Name

7,8-dihydroxy-3,7-dimethyl-6-oxo-8H-isochromene-5-carbaldehyde

CAS Registry Number

53043-28-0

SMILES

CC1=CC2=C(C=O)C(=O)C(C)(O)C(O)C2=CO1

InChI Identifier

InChI=1S/C12H12O5/c1-6-3-7-8(4-13)10(14)12(2,16)11(15)9(7)5-17-6/h3-5,11,15-16H,1-2H3

InChI Key

QVMUHZHZYCDMAI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as azaphilones. These are a structurally variable family of fungal polyketide metabolites possessing a highly oxygenated pyranoquinone bicyclic core, usually known as isochromene, and a quaternary carbon center.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azaphilones

Sub Class

Not Available

Direct Parent

Azaphilones

Alternative Parents

Substituents

Azaphilone
Cyclohexenone
Acyloin
Pyran
Tertiary alcohol
1,2-diol
Ketone
Cyclic ketone
Secondary alcohol
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Aldehyde
Alcohol
Organic oxide
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030858)
Cytoplasm (HMDB: HMDB0030858)

Source

Endogenous

Endogenous (HMDB: HMDB0030858)

Exogenous

Food

Food (HMDB: HMDB0030858)

Exogenous (HMDB: HMDB0030858)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	255 °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	7.66 g/L	ALOGPS
logP	0.42	ALOGPS
logP	-1.1	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	12.14	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	61.42 m³·mol⁻¹	ChemAxon
Polarizability	22.79 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	152.001	31661259
DarkChem	[M-H]-	148.363	31661259
DeepCCS	[M+H]+	154.644	30932474
DeepCCS	[M-H]-	152.286	30932474
DeepCCS	[M-2H]-	185.658	30932474
DeepCCS	[M+Na]+	160.737	30932474
AllCCS	[M+H]+	152.1	32859911
AllCCS	[M+H-H2O]+	148.2	32859911
AllCCS	[M+NH4]+	155.8	32859911
AllCCS	[M+Na]+	156.9	32859911
AllCCS	[M-H]-	152.5	32859911
AllCCS	[M+Na-2H]-	152.5	32859911
AllCCS	[M+HCOO]-	152.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Austdiol	CC1=CC2=C(C=O)C(=O)C(C)(O)C(O)C2=CO1	3282.7	Standard polar	33892256
Austdiol	CC1=CC2=C(C=O)C(=O)C(C)(O)C(O)C2=CO1	1738.3	Standard non polar	33892256
Austdiol	CC1=CC2=C(C=O)C(=O)C(C)(O)C(O)C2=CO1	2096.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Austdiol,1TMS,isomer #1	CC1=CC2=C(C=O)C(=O)C(C)(O[Si](C)(C)C)C(O)C2=CO1	2093.8	Semi standard non polar	33892256
Austdiol,1TMS,isomer #2	CC1=CC2=C(C=O)C(=O)C(C)(O)C(O[Si](C)(C)C)C2=CO1	2071.2	Semi standard non polar	33892256
Austdiol,2TMS,isomer #1	CC1=CC2=C(C=O)C(=O)C(C)(O[Si](C)(C)C)C(O[Si](C)(C)C)C2=CO1	2136.3	Semi standard non polar	33892256
Austdiol,1TBDMS,isomer #1	CC1=CC2=C(C=O)C(=O)C(C)(O[Si](C)(C)C(C)(C)C)C(O)C2=CO1	2354.9	Semi standard non polar	33892256
Austdiol,1TBDMS,isomer #2	CC1=CC2=C(C=O)C(=O)C(C)(O)C(O[Si](C)(C)C(C)(C)C)C2=CO1	2339.2	Semi standard non polar	33892256
Austdiol,2TBDMS,isomer #1	CC1=CC2=C(C=O)C(=O)C(C)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2=CO1	2610.3	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 - Austdiol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bt9-1940000000-2660c21588222ac74cb2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Austdiol GC-MS (2 TMS) - 70eV, Positive	splash10-0i90-8219000000-a4b2c393d631717a52bb	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Austdiol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Austdiol 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 - Austdiol 10V, Positive-QTOF	splash10-000i-0190000000-11f669c5fb0bfcdc3807	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austdiol 20V, Positive-QTOF	splash10-014s-0390000000-e1440e6636fc94c5a17d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austdiol 40V, Positive-QTOF	splash10-0002-9810000000-91e2542326e884354aa9	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austdiol 10V, Negative-QTOF	splash10-000i-0190000000-d06ccc75f498ebead345	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austdiol 20V, Negative-QTOF	splash10-00kr-2690000000-f56c13b73508235f2b56	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austdiol 40V, Negative-QTOF	splash10-052u-3910000000-ebf498c8df190cc123e2	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austdiol 10V, Negative-QTOF	splash10-000i-0090000000-3c24cbdfc0b9419176cf	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austdiol 20V, Negative-QTOF	splash10-01q0-3950000000-f724c6f16ba94cff491c	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austdiol 40V, Negative-QTOF	splash10-001i-1900000000-3c323e16ce4e4e3401c2	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austdiol 10V, Positive-QTOF	splash10-000i-0090000000-521ee4207139663f4aba	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austdiol 20V, Positive-QTOF	splash10-00ko-0790000000-9188a0d044f9b942dd45	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austdiol 40V, Positive-QTOF	splash10-052b-9600000000-210f2183ed222a578eb9	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB002818

KNApSAcK ID

C00052851

Chemspider ID

2759545

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3520232

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Austdiol (HMDB0030858)

MOL for HMDB0030858 (Austdiol)

3D MOL for HMDB0030858 (Austdiol)

3D SDF for HMDB0030858 (Austdiol)

3D-SDF for HMDB0030858 (Austdiol)

PDB for HMDB0030858 (Austdiol)

3D PDB for HMDB0030858 (Austdiol)

SMILES for HMDB0030858 (Austdiol)

INCHI for HMDB0030858 (Austdiol)

Structure for HMDB0030858 (Austdiol)

3D Structure for HMDB0030858 (Austdiol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra