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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:35:03 UTC

Update Date

2022-03-07 02:52:26 UTC

HMDB ID

HMDB0030143

Secondary Accession Numbers

HMDB30143

Metabolite Identification

Common Name

Talaromycin A

Description

Talaromycin A belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals. Based on a literature review very few articles have been published on Talaromycin A.

Structure

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

HMDB0030143
     RDKit          3D
Talaromycin A
 38 39  0  0  0  0  0  0  0  0999 V2000
   -4.0922    1.7788    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7282    0.4547   -0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6316   -0.1590    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903   -1.5079   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543   -1.8226    0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -0.7631    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3544   -1.2633   -0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6458   -1.0792    0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6911   -1.2708   -0.7262 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299    0.2763    0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6492    1.1850   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158    0.6573   -0.3297 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429    0.9083    0.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6194   -0.1430    1.3873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4945    0.2770   -0.4894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4482    0.7847    0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7068    1.8542    1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6386    2.6118   -0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1744    1.9200    0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6153   -0.1729   -0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3493    0.6135   -1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0494   -0.3172    1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9476   -1.3656   -1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9218   -2.2951    0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5439   -2.8408    0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9931   -1.9089    1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.3446   -0.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271   -0.7564   -1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7329   -1.8708    0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710   -1.5133   -1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2618    0.2639    1.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7604    2.1932    0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227    1.2703   -1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4073    0.7418    0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491    1.2269   -0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348    1.7672    1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0639    0.7882    1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381    1.8217    0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
  6 15  1  0
 15 16  1  0
 16  3  1  0
 14  6  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 16 37  1  0
 16 38  1  0
M  END


  Mrv0541 05061307492D          

 16 17  0  0  0  0            999 V2000
   -1.3480    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14 11  1  0  0  0  0
 15  7  1  0  0  0  0
 15 12  1  0  0  0  0
 16  8  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030143

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1CCC2(CC(O)C(CO)CO2)OC1

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O4/c1-2-9-3-4-12(15-7-9)5-11(14)10(6-13)8-16-12/h9-11,13-14H,2-8H2,1H3

> <INCHI_KEY>
VDWRKBZMQNPUOB-UHFFFAOYSA-N

> <FORMULA>
C12H22O4

> <MOLECULAR_WEIGHT>
230.3007

> <EXACT_MASS>
230.151809192

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
25.594788106034557

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-ethyl-3-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-4-ol

> <ALOGPS_LOGP>
0.57

> <JCHEM_LOGP>
0.9010921923333336

> <ALOGPS_LOGS>
-1.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.49595220797654

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.549484821842945

> <JCHEM_PKA_STRONGEST_BASIC>
-2.660247192862717

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
59.52120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-ethyl-3-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-4-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030143
     RDKit          3D
Talaromycin A
 38 39  0  0  0  0  0  0  0  0999 V2000
   -4.0922    1.7788    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7282    0.4547   -0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6316   -0.1590    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903   -1.5079   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543   -1.8226    0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -0.7631    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3544   -1.2633   -0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6458   -1.0792    0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6911   -1.2708   -0.7262 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299    0.2763    0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6492    1.1850   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158    0.6573   -0.3297 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429    0.9083    0.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6194   -0.1430    1.3873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4945    0.2770   -0.4894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4482    0.7847    0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7068    1.8542    1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6386    2.6118   -0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1744    1.9200    0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6153   -0.1729   -0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3493    0.6135   -1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0494   -0.3172    1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9476   -1.3656   -1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9218   -2.2951    0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5439   -2.8408    0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9931   -1.9089    1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.3446   -0.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271   -0.7564   -1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7329   -1.8708    0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710   -1.5133   -1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2618    0.2639    1.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7604    2.1932    0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227    1.2703   -1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4073    0.7418    0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491    1.2269   -0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348    1.7672    1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0639    0.7882    1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381    1.8217    0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
  6 15  1  0
 15 16  1  0
 16  3  1  0
 14  6  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 16 37  1  0
 16 38  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      -2.516   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.746   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.954   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.264   2.104   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       5.954  -1.897   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.104   2.104   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       3.644   2.104   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    9                                                       
CONECT    3    4    9                                                       
CONECT    4    3   12                                                       
CONECT    5   11   12                                                       
CONECT    6   10   13                                                       
CONECT    7    9   15                                                       
CONECT    8   10   16                                                       
CONECT    9    2    3    7                                                  
CONECT   10    6    8   11                                                  
CONECT   11    5   10   14                                                  
CONECT   12    4    5   15   16                                             
CONECT   13    6                                                            
CONECT   14   11                                                            
CONECT   15    7   12                                                       
CONECT   16    8   12                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0030143
HETATM    1  C1  UNL     1      -4.092   1.779   0.129  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.728   0.455  -0.471  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.632  -0.159   0.371  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.190  -1.508  -0.155  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.854  -1.823   0.507  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.153  -0.763   0.203  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.354  -1.263  -0.535  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.646  -1.079   0.200  1.00  0.00           C  
HETATM    9  O1  UNL     1       3.691  -1.271  -0.726  1.00  0.00           O  
HETATM   10  C9  UNL     1       2.830   0.276   0.790  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.649   1.185  -0.107  1.00  0.00           C  
HETATM   12  O2  UNL     1       4.916   0.657  -0.330  1.00  0.00           O  
HETATM   13  C11 UNL     1       1.443   0.908   0.921  1.00  0.00           C  
HETATM   14  O3  UNL     1       0.619  -0.143   1.387  1.00  0.00           O  
HETATM   15  O4  UNL     1      -0.495   0.277  -0.489  1.00  0.00           O  
HETATM   16  C12 UNL     1      -1.448   0.785   0.394  1.00  0.00           C  
HETATM   17  H1  UNL     1      -3.707   1.854   1.177  1.00  0.00           H  
HETATM   18  H2  UNL     1      -3.639   2.612  -0.474  1.00  0.00           H  
HETATM   19  H3  UNL     1      -5.174   1.920   0.076  1.00  0.00           H  
HETATM   20  H4  UNL     1      -4.615  -0.173  -0.544  1.00  0.00           H  
HETATM   21  H5  UNL     1      -3.349   0.614  -1.514  1.00  0.00           H  
HETATM   22  H6  UNL     1      -3.049  -0.317   1.387  1.00  0.00           H  
HETATM   23  H7  UNL     1      -1.948  -1.366  -1.247  1.00  0.00           H  
HETATM   24  H8  UNL     1      -2.922  -2.295   0.011  1.00  0.00           H  
HETATM   25  H9  UNL     1      -0.544  -2.841   0.179  1.00  0.00           H  
HETATM   26  H10 UNL     1      -0.993  -1.909   1.621  1.00  0.00           H  
HETATM   27  H11 UNL     1       1.214  -2.345  -0.738  1.00  0.00           H  
HETATM   28  H12 UNL     1       1.427  -0.756  -1.515  1.00  0.00           H  
HETATM   29  H13 UNL     1       2.733  -1.871   0.990  1.00  0.00           H  
HETATM   30  H14 UNL     1       3.371  -1.513  -1.613  1.00  0.00           H  
HETATM   31  H15 UNL     1       3.262   0.264   1.814  1.00  0.00           H  
HETATM   32  H16 UNL     1       3.760   2.193   0.306  1.00  0.00           H  
HETATM   33  H17 UNL     1       3.123   1.270  -1.089  1.00  0.00           H  
HETATM   34  H18 UNL     1       5.407   0.742   0.527  1.00  0.00           H  
HETATM   35  H19 UNL     1       1.149   1.227  -0.100  1.00  0.00           H  
HETATM   36  H20 UNL     1       1.435   1.767   1.593  1.00  0.00           H  
HETATM   37  H21 UNL     1      -1.064   0.788   1.447  1.00  0.00           H  
HETATM   38  H22 UNL     1      -1.738   1.822   0.134  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   16   22
CONECT    4    5   23   24
CONECT    5    6   25   26
CONECT    6    7   14   15
CONECT    7    8   27   28
CONECT    8    9   10   29
CONECT    9   30
CONECT   10   11   13   31
CONECT   11   12   32   33
CONECT   12   34
CONECT   13   14   35   36
CONECT   15   16
CONECT   16   37   38
END

HMDB0030143
     RDKit          3D
Talaromycin A
 38 39  0  0  0  0  0  0  0  0999 V2000
   -4.0922    1.7788    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7282    0.4547   -0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6316   -0.1590    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903   -1.5079   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543   -1.8226    0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -0.7631    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3544   -1.2633   -0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6458   -1.0792    0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6911   -1.2708   -0.7262 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299    0.2763    0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6492    1.1850   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158    0.6573   -0.3297 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429    0.9083    0.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6194   -0.1430    1.3873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4945    0.2770   -0.4894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4482    0.7847    0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7068    1.8542    1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6386    2.6118   -0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1744    1.9200    0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6153   -0.1729   -0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3493    0.6135   -1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0494   -0.3172    1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9476   -1.3656   -1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9218   -2.2951    0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5439   -2.8408    0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9931   -1.9089    1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.3446   -0.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271   -0.7564   -1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7329   -1.8708    0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710   -1.5133   -1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2618    0.2639    1.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7604    2.1932    0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227    1.2703   -1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4073    0.7418    0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491    1.2269   -0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348    1.7672    1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0639    0.7882    1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381    1.8217    0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
  6 15  1  0
 15 16  1  0
 16  3  1  0
 14  6  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 16 37  1  0
 16 38  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
9-Ethyl-4-hydroxy-1,7-dioxaspiro[5.5]undecane-3-methanol, 9ci	HMDB

Chemical Formula

C₁₂H₂₂O₄

Average Molecular Weight

230.3007

Monoisotopic Molecular Weight

230.151809192

IUPAC Name

9-ethyl-3-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-4-ol

Traditional Name

9-ethyl-3-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-4-ol

CAS Registry Number

83720-10-9

SMILES

CCC1CCC2(CC(O)C(CO)CO2)OC1

InChI Identifier

InChI=1S/C12H22O4/c1-2-9-3-4-12(15-7-9)5-11(14)10(6-13)8-16-12/h9-11,13-14H,2-8H2,1H3

InChI Key

VDWRKBZMQNPUOB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Ketals

Alternative Parents

Substituents

Ketal
Oxane
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

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
Water Solubility	21.2 g/L	ALOGPS
logP	0.57	ALOGPS
logP	0.9	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	14.55	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.92 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	59.52 m³·mol⁻¹	ChemAxon
Polarizability	25.59 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]+	152.761	31661259
DarkChem	[M-H]-	150.121	31661259
DeepCCS	[M+H]+	154.563	30932474
DeepCCS	[M-H]-	152.205	30932474
DeepCCS	[M-2H]-	187.244	30932474
DeepCCS	[M+Na]+	162.824	30932474
AllCCS	[M+H]+	155.3	32859911
AllCCS	[M+H-H2O]+	151.3	32859911
AllCCS	[M+NH4]+	158.9	32859911
AllCCS	[M+Na]+	160.0	32859911
AllCCS	[M-H]-	159.2	32859911
AllCCS	[M+Na-2H]-	159.6	32859911
AllCCS	[M+HCOO]-	160.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Talaromycin A	CCC1CCC2(CC(O)C(CO)CO2)OC1	2554.1	Standard polar	33892256
Talaromycin A	CCC1CCC2(CC(O)C(CO)CO2)OC1	1855.9	Standard non polar	33892256
Talaromycin A	CCC1CCC2(CC(O)C(CO)CO2)OC1	1950.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Talaromycin A,1TMS,isomer #1	CCC1CCC2(CC(O[Si](C)(C)C)C(CO)CO2)OC1	1952.8	Semi standard non polar	33892256
Talaromycin A,1TMS,isomer #2	CCC1CCC2(CC(O)C(CO[Si](C)(C)C)CO2)OC1	1991.4	Semi standard non polar	33892256
Talaromycin A,2TMS,isomer #1	CCC1CCC2(CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)CO2)OC1	2013.6	Semi standard non polar	33892256
Talaromycin A,1TBDMS,isomer #1	CCC1CCC2(CC(O[Si](C)(C)C(C)(C)C)C(CO)CO2)OC1	2202.9	Semi standard non polar	33892256
Talaromycin A,1TBDMS,isomer #2	CCC1CCC2(CC(O)C(CO[Si](C)(C)C(C)(C)C)CO2)OC1	2243.7	Semi standard non polar	33892256
Talaromycin A,2TBDMS,isomer #1	CCC1CCC2(CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)CO2)OC1	2488.4	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 - Talaromycin A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0wmm-9330000000-2b8522ec23a1d47b2530	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Talaromycin A GC-MS (2 TMS) - 70eV, Positive	splash10-1090-9254000000-cf6af8450983003d6189	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Talaromycin A 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 - Talaromycin A 10V, Positive-QTOF	splash10-03e9-7390000000-e0e4db5bd7907e198dec	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Talaromycin A 20V, Positive-QTOF	splash10-02u1-9120000000-d82f8fee445a91ed2f97	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Talaromycin A 40V, Positive-QTOF	splash10-05tr-9100000000-605cbd3a9609dda3c4bf	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Talaromycin A 10V, Negative-QTOF	splash10-004i-9360000000-ea9547a18bc08dd5049e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Talaromycin A 20V, Negative-QTOF	splash10-004j-4910000000-235e2d64df6c9bd1c958	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Talaromycin A 40V, Negative-QTOF	splash10-0a4i-9100000000-c769c3cda310fda2e449	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Talaromycin A 10V, Positive-QTOF	splash10-001i-0090000000-a7981effc2c98d0e0d56	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Talaromycin A 20V, Positive-QTOF	splash10-001i-9870000000-00840f0f3a75c4f6503b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Talaromycin A 40V, Positive-QTOF	splash10-0a4m-9300000000-d77f2da1d3f105725c4f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Talaromycin A 10V, Negative-QTOF	splash10-004i-0090000000-1747e2fd3335fa74dea6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Talaromycin A 20V, Negative-QTOF	splash10-004i-0190000000-b52ffedc4c1215fdf87d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Talaromycin A 40V, Negative-QTOF	splash10-056r-6910000000-cdaaa0549f143ae74af2	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	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

FDB012841

KNApSAcK ID

C00040437

Chemspider ID

21418733

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13778220

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 Talaromycin A (HMDB0030143)

MOL for HMDB0030143 (Talaromycin A)

3D MOL for HMDB0030143 (Talaromycin A)

3D SDF for HMDB0030143 (Talaromycin A)

3D-SDF for HMDB0030143 (Talaromycin A)

PDB for HMDB0030143 (Talaromycin A)

3D PDB for HMDB0030143 (Talaromycin A)

SMILES for HMDB0030143 (Talaromycin A)

INCHI for HMDB0030143 (Talaromycin A)

Structure for HMDB0030143 (Talaromycin A)

3D Structure for HMDB0030143 (Talaromycin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra