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Showing metabocard for Geosmin (HMDB0036461)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:36:11 UTC
Update Date2022-03-07 02:54:56 UTC
HMDB IDHMDB0036461
Secondary Accession Numbers
  • HMDB36461
Metabolite Identification
Common NameGeosmin
DescriptionGeosmin is found in corn. Implicated in off-flavour of shellfish, freshwater fish, drinking water and some vegetables.Geosmin, which literally translates to "earth smell", is an organic compound with a distinct earthy flavour and aroma, and is responsible for the earthy taste of beets and a contributor to the strong scent that occurs in the air when rain falls after a dry spell of weather (petrichor) or when soil is disturbed. The human nose is extremely sensitive to geosmin and is able to detect it at concentrations as low as 5 parts per trillion.
Structure
Data?1563862879
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036461 (Geosmin)


  Mrv0541 05061309092D          

 13 14  0  0  0  0            999 V2000
    2.8579    3.3000    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
    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    2.8579    2.4750    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
 10  1  1  0  0  0  0
 10  6  1  0  0  0  0
 11  2  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0036461 (Geosmin)

HMDB0036461
     RDKit          3D
Geosmin
 35 36  0  0  0  0  0  0  0  0999 V2000
    2.3708    1.5281    0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3748    0.7741   -0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770   -0.3620   -0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202   -1.6974   -0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0643   -1.5243   -0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5595   -0.7566    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034   -1.7116    1.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0531   -0.5990    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3994    0.3319   -1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5055    1.5450   -1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506    1.6579    0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568    0.5172    0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4472    0.5863    1.9220 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4272    1.2532    0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623    1.2517    1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2695    2.6093    0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    1.5170   -1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1259   -0.4838   -0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2504   -0.2163   -1.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7729   -2.3791   -1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6565   -2.1889    0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2906   -1.0498   -1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5328   -2.5412   -0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7203   -2.7249    1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6251   -1.6495    1.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1151   -1.3259    2.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4355   -1.6224   -0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4970   -0.2269    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3698   -0.1405   -2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4510    0.6630   -0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7528    1.5181   -1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0946    2.4770   -1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5782    1.7061    1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2554    2.5923    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4432    0.6720    2.3556 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12  2  1  0
 12  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  7 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 13 35  1  0
M  END
Download

3D SDF for HMDB0036461 (Geosmin)


  Mrv0541 05061309092D          

 13 14  0  0  0  0            999 V2000
    2.8579    3.3000    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
    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    2.8579    2.4750    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
 10  1  1  0  0  0  0
 10  6  1  0  0  0  0
 11  2  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036461

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCCC2(C)CCCCC12O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O/c1-10-6-5-8-11(2)7-3-4-9-12(10,11)13/h10,13H,3-9H2,1-2H3

> <INCHI_KEY>
JLPUXFOGCDVKGO-UHFFFAOYSA-N

> <FORMULA>
C12H22O

> <MOLECULAR_WEIGHT>
182.3025

> <EXACT_MASS>
182.167065326

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.187172402164265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,8a-dimethyl-decahydronaphthalen-4a-ol

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
3.172581791333333

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.004709431003981135

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
54.577799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
geosmin

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0036461 (Geosmin)

HMDB0036461
     RDKit          3D
Geosmin
 35 36  0  0  0  0  0  0  0  0999 V2000
    2.3708    1.5281    0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3748    0.7741   -0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770   -0.3620   -0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202   -1.6974   -0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0643   -1.5243   -0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5595   -0.7566    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034   -1.7116    1.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0531   -0.5990    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3994    0.3319   -1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5055    1.5450   -1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506    1.6579    0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568    0.5172    0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4472    0.5863    1.9220 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4272    1.2532    0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623    1.2517    1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2695    2.6093    0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    1.5170   -1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1259   -0.4838   -0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2504   -0.2163   -1.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7729   -2.3791   -1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6565   -2.1889    0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2906   -1.0498   -1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5328   -2.5412   -0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7203   -2.7249    1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6251   -1.6495    1.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1151   -1.3259    2.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4355   -1.6224   -0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4970   -0.2269    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3698   -0.1405   -2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4510    0.6630   -0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7528    1.5181   -1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0946    2.4770   -1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5782    1.7061    1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2554    2.5923    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4432    0.6720    2.3556 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12  2  1  0
 12  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  7 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 13 35  1  0
M  END
Download

PDB for HMDB0036461 (Geosmin)

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       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001   5.390   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3    4    7                                                       
CONECT    4    3    9                                                       
CONECT    5    6    8                                                       
CONECT    6    5   10                                                       
CONECT    7    3   11                                                       
CONECT    8    5   11                                                       
CONECT    9    4   12                                                       
CONECT   10    1    6   12                                                  
CONECT   11    2    7    8   12                                             
CONECT   12    9   10   11   13                                             
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
Download

3D PDB for HMDB0036461 (Geosmin)

COMPND    HMDB0036461
HETATM    1  C1  UNL     1       2.371   1.528   0.659  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.375   0.774  -0.235  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.077  -0.362  -0.857  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.420  -1.697  -0.714  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.064  -1.524  -0.905  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.560  -0.757   0.302  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.403  -1.712   1.496  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.053  -0.599   0.098  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.399   0.332  -1.020  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.506   1.545  -1.034  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.851   1.658   0.320  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.157   0.517   0.537  1.00  0.00           C  
HETATM   13  O1  UNL     1       0.447   0.586   1.922  1.00  0.00           O  
HETATM   14  H1  UNL     1       3.427   1.253   0.372  1.00  0.00           H  
HETATM   15  H2  UNL     1       2.262   1.252   1.710  1.00  0.00           H  
HETATM   16  H3  UNL     1       2.269   2.609   0.571  1.00  0.00           H  
HETATM   17  H4  UNL     1       1.136   1.517  -1.055  1.00  0.00           H  
HETATM   18  H5  UNL     1       3.126  -0.484  -0.451  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.250  -0.216  -1.966  1.00  0.00           H  
HETATM   20  H7  UNL     1       1.773  -2.379  -1.526  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.656  -2.189   0.232  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.291  -1.050  -1.855  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.533  -2.541  -0.833  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.720  -2.725   1.227  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.625  -1.650   1.908  1.00  0.00           H  
HETATM   26  H13 UNL     1      -1.115  -1.326   2.267  1.00  0.00           H  
HETATM   27  H14 UNL     1      -2.435  -1.622  -0.155  1.00  0.00           H  
HETATM   28  H15 UNL     1      -2.497  -0.227   1.043  1.00  0.00           H  
HETATM   29  H16 UNL     1      -2.370  -0.140  -2.021  1.00  0.00           H  
HETATM   30  H17 UNL     1      -3.451   0.663  -0.870  1.00  0.00           H  
HETATM   31  H18 UNL     1      -0.753   1.518  -1.824  1.00  0.00           H  
HETATM   32  H19 UNL     1      -2.095   2.477  -1.178  1.00  0.00           H  
HETATM   33  H20 UNL     1      -1.578   1.706   1.128  1.00  0.00           H  
HETATM   34  H21 UNL     1      -0.255   2.592   0.351  1.00  0.00           H  
HETATM   35  H22 UNL     1      -0.443   0.672   2.356  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   12   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7    8   12
CONECT    7   24   25   26
CONECT    8    9   27   28
CONECT    9   10   29   30
CONECT   10   11   31   32
CONECT   11   12   33   34
CONECT   12   13
CONECT   13   35
END
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SMILES for HMDB0036461 (Geosmin)

CC1CCCC2(C)CCCCC12O
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INCHI for HMDB0036461 (Geosmin)

InChI=1S/C12H22O/c1-10-6-5-8-11(2)7-3-4-9-12(10,11)13/h10,13H,3-9H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,10-Dimethyl-9-decalolHMDB
11,12,13-Trinor-5-eudesmanolHMDB
4,8a-dimethyloctahydro-4a(2H)-NaphthalenolHMDB
4,8alpha-Dimethyl-octahydro-naphthalen-4alpha-olHMDB
octahydro-4,8a-Dimethyl-4a(2H)-naphthalenol, 9ciHMDB
Chemical FormulaC12H22O
Average Molecular Weight182.3025
Monoisotopic Molecular Weight182.167065326
IUPAC Name4,8a-dimethyl-decahydronaphthalen-4a-ol
Traditional Namegeosmin
CAS Registry Number19700-21-1
SMILES
CC1CCCC2(C)CCCCC12O
InChI Identifier
InChI=1S/C12H22O/c1-10-6-5-8-11(2)7-3-4-9-12(10,11)13/h10,13H,3-9H2,1-2H3
InChI KeyJLPUXFOGCDVKGO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentTertiary alcohols
Alternative Parents
Substituents
  • Tertiary alcohol
  • Cyclic alcohol
  • Hydrocarbon derivative
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point270.00 to 271.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility156.7 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.497 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.051 g/LALOGPS
logP3.66ALOGPS
logP3.17ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)-0.0047ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity54.58 m³·mol⁻¹ChemAxon
Polarizability22.19 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+141.70731661259
DarkChem[M-H]-135.90531661259
DeepCCS[M-2H]-178.81230932474
DeepCCS[M+Na]+154.38630932474
AllCCS[M+H]+143.032859911
AllCCS[M+H-H2O]+138.932859911
AllCCS[M+NH4]+146.932859911
AllCCS[M+Na]+148.032859911
AllCCS[M-H]-147.632859911
AllCCS[M+Na-2H]-148.532859911
AllCCS[M+HCOO]-149.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.12 minutes32390414
Predicted by Siyang on May 30, 202216.7616 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.9 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid27.6 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2174.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid526.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid196.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid292.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid401.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid754.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid725.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)103.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1457.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid424.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1436.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid550.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid403.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate592.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA575.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water11.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
GeosminCC1CCCC2(C)CCCCC12O1891.2Standard polar33892256
GeosminCC1CCCC2(C)CCCCC12O1390.9Standard non polar33892256
GeosminCC1CCCC2(C)CCCCC12O1443.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Geosmin,1TMS,isomer #1CC1CCCC2(C)CCCCC12O[Si](C)(C)C1468.6Semi standard non polar33892256
Geosmin,1TBDMS,isomer #1CC1CCCC2(C)CCCCC12O[Si](C)(C)C(C)(C)C1751.5Semi standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB015352
KNApSAcK IDC00013224
Chemspider ID1176
KEGG Compound IDC16286
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkGeosmin
METLIN IDNot Available
PubChem Compound1213
PDB IDNot Available
ChEBI ID46702
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1454691
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .