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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:18:21 UTC

Update Date

2022-03-07 02:55:10 UTC

HMDB ID

HMDB0037063

Secondary Accession Numbers

HMDB37063

Metabolite Identification

Common Name

Toxin FS2

Description

Toxin FS2 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 ). Based on a literature review very few articles have been published on Toxin FS2.

Structure

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

HMDB0037063
     RDKit          3D
Toxin FS2
 42 43  0  0  0  0  0  0  0  0999 V2000
    3.7714    1.8476   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9126    0.6097   -0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6912   -0.5372   -0.2699 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788    0.5511   -1.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989   -0.0593   -1.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285   -0.7216   -0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6373   -2.2177   -0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2031   -0.6327   -0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7899   -1.2896   -1.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7053   -1.4115    0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8918   -0.6368    1.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0623   -1.1570    0.7666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6377    0.7387    0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6944    0.7340   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2206    1.9590   -0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8887    3.0968   -0.3657 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9135   -0.3070    0.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0397    0.6503    0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3365    2.5544   -1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7644    2.3752    0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8090    1.6506   -0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234   -1.1973    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    1.0109   -2.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686   -0.0471   -2.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1714   -2.6649   -1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5803   -2.3228   -1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127   -2.7107    0.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1403   -1.4005   -2.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748   -2.3278   -1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7094   -0.7538   -1.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337   -1.5892    1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0808   -2.4315    0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0246   -0.6413    2.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4103   -0.5021    0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1686    1.6135    1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1483    2.1311   -0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3324    1.8882   -1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8683    3.0126   -0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1111    0.1602    1.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229   -1.2031    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022    0.4561    1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205    1.7224    1.0475 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
  6 17  1  0
 17 18  1  0
 18  2  1  0
 14  8  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  7 25  1  0
  7 26  1  0
  7 27  1  0
  9 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
M  END

  Mrv0541 05061309322D          

 18 19  0  0  0  0            999 V2000
   -2.4676    1.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5693    4.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8556    2.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2600    2.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6881    2.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    3.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7169    3.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9951    0.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0751    1.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444    1.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7402    1.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8201    0.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9596    2.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0172    4.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4076    1.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2160    2.3324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3050   -0.1816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5093    4.6676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  1  1  0  0  0  0
 13  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14  2  1  0  0  0  0
 14  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  3  1  0  0  0  0
 15  9  1  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 10  1  0  0  0  0
 17 12  1  0  0  0  0
 18 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037063

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(CC(O)C=C1CO)C1(C)CCC(C)(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O3/c1-13(4-6-14(2,18)7-5-13)15(3)9-12(17)8-11(15)10-16/h4,6,8,12,16-18H,5,7,9-10H2,1-3H3

> <INCHI_KEY>
CMCSZZOVEJFBEY-UHFFFAOYSA-N

> <FORMULA>
C15H24O3

> <MOLECULAR_WEIGHT>
252.3493

> <EXACT_MASS>
252.172544634

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.42873477180973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[4-hydroxy-2-(hydroxymethyl)-1-methylcyclopent-2-en-1-yl]-1,4-dimethylcyclohex-2-en-1-ol

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
0.7692258509999994

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.327604822179783

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.6639050921965

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4498193965542177

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
73.6133

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[4-hydroxy-2-(hydroxymethyl)-1-methylcyclopent-2-en-1-yl]-1,4-dimethylcyclohex-2-en-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037063
     RDKit          3D
Toxin FS2
 42 43  0  0  0  0  0  0  0  0999 V2000
    3.7714    1.8476   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9126    0.6097   -0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6912   -0.5372   -0.2699 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788    0.5511   -1.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989   -0.0593   -1.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285   -0.7216   -0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6373   -2.2177   -0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2031   -0.6327   -0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7899   -1.2896   -1.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7053   -1.4115    0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8918   -0.6368    1.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0623   -1.1570    0.7666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6377    0.7387    0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6944    0.7340   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2206    1.9590   -0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8887    3.0968   -0.3657 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9135   -0.3070    0.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0397    0.6503    0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3365    2.5544   -1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7644    2.3752    0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8090    1.6506   -0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234   -1.1973    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    1.0109   -2.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686   -0.0471   -2.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1714   -2.6649   -1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5803   -2.3228   -1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127   -2.7107    0.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1403   -1.4005   -2.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748   -2.3278   -1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7094   -0.7538   -1.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337   -1.5892    1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0808   -2.4315    0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0246   -0.6413    2.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4103   -0.5021    0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1686    1.6135    1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1483    2.1311   -0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3324    1.8882   -1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8683    3.0126   -0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1111    0.1602    1.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229   -1.2031    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022    0.4561    1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205    1.7224    1.0475 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
  6 17  1  0
 17 18  1  0
 18  2  1  0
 14  8  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  7 25  1  0
  7 26  1  0
  7 27  1  0
  9 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  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      -4.606   3.208   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.796   8.644   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.597   4.421   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.352   5.237   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.018   5.144   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.406   6.776   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.072   6.683   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.858   0.907   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.874   2.372   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.083   2.847   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.382   2.372   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.398   0.907   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.658   4.421   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.765   7.499   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.628   3.277   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.403   4.354   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -4.303  -0.339   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -2.817   8.713   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4    6   13                                                       
CONECT    5    7   13                                                       
CONECT    6    4   14                                                       
CONECT    7    5   14                                                       
CONECT    8   11   12                                                       
CONECT    9   12   15                                                       
CONECT   10   11   16                                                       
CONECT   11    8   10   15                                                  
CONECT   12    8    9   17                                                  
CONECT   13    1    4    5   15                                             
CONECT   14    2    6    7   18                                             
CONECT   15    3    9   11   13                                             
CONECT   16   10                                                            
CONECT   17   12                                                            
CONECT   18   14                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0037063
HETATM    1  C1  UNL     1       3.771   1.848  -0.306  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.913   0.610  -0.312  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.691  -0.537  -0.270  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.079   0.551  -1.546  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.899  -0.059  -1.559  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.329  -0.722  -0.360  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.637  -2.218  -0.534  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.203  -0.633  -0.340  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.790  -1.290  -1.545  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.705  -1.412   0.874  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.892  -0.637   1.338  1.00  0.00           C  
HETATM   12  O2  UNL     1      -4.062  -1.157   0.767  1.00  0.00           O  
HETATM   13  C11 UNL     1      -2.638   0.739   0.827  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.694   0.734  -0.110  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.221   1.959  -0.813  1.00  0.00           C  
HETATM   16  O3  UNL     1      -1.889   3.097  -0.366  1.00  0.00           O  
HETATM   17  C14 UNL     1       0.914  -0.307   0.938  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.040   0.650   0.918  1.00  0.00           C  
HETATM   19  H1  UNL     1       3.336   2.554  -1.053  1.00  0.00           H  
HETATM   20  H2  UNL     1       3.764   2.375   0.662  1.00  0.00           H  
HETATM   21  H3  UNL     1       4.809   1.651  -0.653  1.00  0.00           H  
HETATM   22  H4  UNL     1       3.223  -1.197   0.290  1.00  0.00           H  
HETATM   23  H5  UNL     1       2.433   1.011  -2.451  1.00  0.00           H  
HETATM   24  H6  UNL     1       0.369  -0.047  -2.500  1.00  0.00           H  
HETATM   25  H7  UNL     1      -0.171  -2.665  -1.144  1.00  0.00           H  
HETATM   26  H8  UNL     1       1.580  -2.323  -1.109  1.00  0.00           H  
HETATM   27  H9  UNL     1       0.713  -2.711   0.456  1.00  0.00           H  
HETATM   28  H10 UNL     1      -1.140  -1.400  -2.410  1.00  0.00           H  
HETATM   29  H11 UNL     1      -2.175  -2.328  -1.314  1.00  0.00           H  
HETATM   30  H12 UNL     1      -2.709  -0.754  -1.916  1.00  0.00           H  
HETATM   31  H13 UNL     1      -0.934  -1.589   1.619  1.00  0.00           H  
HETATM   32  H14 UNL     1      -2.081  -2.431   0.566  1.00  0.00           H  
HETATM   33  H15 UNL     1      -3.025  -0.641   2.437  1.00  0.00           H  
HETATM   34  H16 UNL     1      -4.410  -0.502   0.093  1.00  0.00           H  
HETATM   35  H17 UNL     1      -3.169   1.614   1.189  1.00  0.00           H  
HETATM   36  H18 UNL     1      -0.148   2.131  -0.588  1.00  0.00           H  
HETATM   37  H19 UNL     1      -1.332   1.888  -1.910  1.00  0.00           H  
HETATM   38  H20 UNL     1      -2.868   3.013  -0.416  1.00  0.00           H  
HETATM   39  H21 UNL     1       0.111   0.160   1.587  1.00  0.00           H  
HETATM   40  H22 UNL     1       1.223  -1.203   1.558  1.00  0.00           H  
HETATM   41  H23 UNL     1       2.702   0.456   1.787  1.00  0.00           H  
HETATM   42  H24 UNL     1       1.721   1.722   1.048  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    4   18
CONECT    3   22
CONECT    4    5    5   23
CONECT    5    6   24
CONECT    6    7    8   17
CONECT    7   25   26   27
CONECT    8    9   10   14
CONECT    9   28   29   30
CONECT   10   11   31   32
CONECT   11   12   13   33
CONECT   12   34
CONECT   13   14   14   35
CONECT   14   15
CONECT   15   16   36   37
CONECT   16   38
CONECT   17   18   39   40
CONECT   18   41   42
END

HMDB0037063
     RDKit          3D
Toxin FS2
 42 43  0  0  0  0  0  0  0  0999 V2000
    3.7714    1.8476   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9126    0.6097   -0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6912   -0.5372   -0.2699 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788    0.5511   -1.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989   -0.0593   -1.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285   -0.7216   -0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6373   -2.2177   -0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2031   -0.6327   -0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7899   -1.2896   -1.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7053   -1.4115    0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8918   -0.6368    1.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0623   -1.1570    0.7666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6377    0.7387    0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6944    0.7340   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2206    1.9590   -0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8887    3.0968   -0.3657 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9135   -0.3070    0.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0397    0.6503    0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3365    2.5544   -1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7644    2.3752    0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8090    1.6506   -0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234   -1.1973    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    1.0109   -2.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686   -0.0471   -2.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1714   -2.6649   -1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5803   -2.3228   -1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127   -2.7107    0.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1403   -1.4005   -2.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748   -2.3278   -1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7094   -0.7538   -1.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337   -1.5892    1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0808   -2.4315    0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0246   -0.6413    2.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4103   -0.5021    0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1686    1.6135    1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1483    2.1311   -0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3324    1.8882   -1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8683    3.0126   -0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1111    0.1602    1.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229   -1.2031    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022    0.4561    1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205    1.7224    1.0475 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
  6 17  1  0
 17 18  1  0
 18  2  1  0
 14  8  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  7 25  1  0
  7 26  1  0
  7 27  1  0
  9 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,4-Dimethyl-4-[4-hydroxy-2-(hydroxymethyl)-1-methyl-2-cyclopentenyl]-2-cyclohexen-1-ol	HMDB
FS2 Toxin	HMDB
Toxin FS2	MeSH

Chemical Formula

C₁₅H₂₄O₃

Average Molecular Weight

252.3493

Monoisotopic Molecular Weight

252.172544634

IUPAC Name

4-[4-hydroxy-2-(hydroxymethyl)-1-methylcyclopent-2-en-1-yl]-1,4-dimethylcyclohex-2-en-1-ol

Traditional Name

4-[4-hydroxy-2-(hydroxymethyl)-1-methylcyclopent-2-en-1-yl]-1,4-dimethylcyclohex-2-en-1-ol

CAS Registry Number

Not Available

SMILES

CC1(CC(O)C=C1CO)C1(C)CCC(C)(O)C=C1

InChI Identifier

InChI=1S/C15H24O3/c1-13(4-6-14(2,18)7-5-13)15(3)9-12(17)8-11(15)10-16/h4,6,8,12,16-18H,5,7,9-10H2,1-3H3

InChI Key

CMCSZZOVEJFBEY-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 ).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Tertiary alcohols

Alternative Parents

Substituents

Tertiary alcohol
Secondary alcohol
Hydrocarbon derivative
Primary alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Source

Exogenous

Food

Food (HMDB: HMDB0037063)

Exogenous (HMDB: HMDB0037063)

Endogenous

Endogenous (HMDB: HMDB0037063)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0037063)

Role

Biological role

Energy source (HMDB: HMDB0037063)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037063)

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	0.69 g/L	ALOGPS
logP	1.37	ALOGPS
logP	0.77	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	14.66	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	73.61 m³·mol⁻¹	ChemAxon
Polarizability	28.43 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]+	159.5	31661259
DarkChem	[M-H]-	156.752	31661259
DeepCCS	[M+H]+	168.038	30932474
DeepCCS	[M-H]-	165.68	30932474
DeepCCS	[M-2H]-	198.566	30932474
DeepCCS	[M+Na]+	174.131	30932474
AllCCS	[M+H]+	160.7	32859911
AllCCS	[M+H-H2O]+	157.1	32859911
AllCCS	[M+NH4]+	164.1	32859911
AllCCS	[M+Na]+	165.1	32859911
AllCCS	[M-H]-	165.2	32859911
AllCCS	[M+Na-2H]-	165.6	32859911
AllCCS	[M+HCOO]-	166.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Toxin FS2	CC1(CC(O)C=C1CO)C1(C)CCC(C)(O)C=C1	2499.9	Standard polar	33892256
Toxin FS2	CC1(CC(O)C=C1CO)C1(C)CCC(C)(O)C=C1	1754.9	Standard non polar	33892256
Toxin FS2	CC1(CC(O)C=C1CO)C1(C)CCC(C)(O)C=C1	2069.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Toxin FS2,1TMS,isomer #1	CC1(O)C=CC(C)(C2(C)CC(O[Si](C)(C)C)C=C2CO)CC1	2141.0	Semi standard non polar	33892256
Toxin FS2,1TMS,isomer #2	CC1(O)C=CC(C)(C2(C)CC(O)C=C2CO[Si](C)(C)C)CC1	2117.7	Semi standard non polar	33892256
Toxin FS2,1TMS,isomer #3	CC1(O[Si](C)(C)C)C=CC(C)(C2(C)CC(O)C=C2CO)CC1	2144.0	Semi standard non polar	33892256
Toxin FS2,2TMS,isomer #1	CC1(O[Si](C)(C)C)C=CC(C)(C2(C)CC(O[Si](C)(C)C)C=C2CO)CC1	2165.5	Semi standard non polar	33892256
Toxin FS2,2TMS,isomer #2	CC1(O)C=CC(C)(C2(C)CC(O[Si](C)(C)C)C=C2CO[Si](C)(C)C)CC1	2133.9	Semi standard non polar	33892256
Toxin FS2,2TMS,isomer #3	CC1(O[Si](C)(C)C)C=CC(C)(C2(C)CC(O)C=C2CO[Si](C)(C)C)CC1	2149.6	Semi standard non polar	33892256
Toxin FS2,3TMS,isomer #1	CC1(O[Si](C)(C)C)C=CC(C)(C2(C)CC(O[Si](C)(C)C)C=C2CO[Si](C)(C)C)CC1	2176.0	Semi standard non polar	33892256
Toxin FS2,1TBDMS,isomer #1	CC1(O)C=CC(C)(C2(C)CC(O[Si](C)(C)C(C)(C)C)C=C2CO)CC1	2392.3	Semi standard non polar	33892256
Toxin FS2,1TBDMS,isomer #2	CC1(O)C=CC(C)(C2(C)CC(O)C=C2CO[Si](C)(C)C(C)(C)C)CC1	2369.5	Semi standard non polar	33892256
Toxin FS2,1TBDMS,isomer #3	CC1(O[Si](C)(C)C(C)(C)C)C=CC(C)(C2(C)CC(O)C=C2CO)CC1	2397.0	Semi standard non polar	33892256
Toxin FS2,2TBDMS,isomer #1	CC1(O[Si](C)(C)C(C)(C)C)C=CC(C)(C2(C)CC(O[Si](C)(C)C(C)(C)C)C=C2CO)CC1	2625.5	Semi standard non polar	33892256
Toxin FS2,2TBDMS,isomer #2	CC1(O)C=CC(C)(C2(C)CC(O[Si](C)(C)C(C)(C)C)C=C2CO[Si](C)(C)C(C)(C)C)CC1	2603.5	Semi standard non polar	33892256
Toxin FS2,2TBDMS,isomer #3	CC1(O[Si](C)(C)C(C)(C)C)C=CC(C)(C2(C)CC(O)C=C2CO[Si](C)(C)C(C)(C)C)CC1	2628.1	Semi standard non polar	33892256
Toxin FS2,3TBDMS,isomer #1	CC1(O[Si](C)(C)C(C)(C)C)C=CC(C)(C2(C)CC(O[Si](C)(C)C(C)(C)C)C=C2CO[Si](C)(C)C(C)(C)C)CC1	2869.9	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 - Toxin FS2 GC-MS (Non-derivatized) - 70eV, Positive	splash10-052r-3390000000-87c7450515c6f7e3ce8f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Toxin FS2 GC-MS (3 TMS) - 70eV, Positive	splash10-0fmi-4695800000-1ca5bd5f12c3b4090962	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Toxin FS2 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 - Toxin FS2 10V, Positive-QTOF	splash10-00kr-0090000000-674ebf9d1e37e8a27756	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Toxin FS2 20V, Positive-QTOF	splash10-014r-0690000000-2cc2596ec82443706be0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Toxin FS2 40V, Positive-QTOF	splash10-014i-3940000000-68dad80c7d04a2450233	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Toxin FS2 10V, Negative-QTOF	splash10-0udi-0090000000-d517afb5ad7d358d487a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Toxin FS2 20V, Negative-QTOF	splash10-0ue9-0090000000-9a37079bda60b7810f1a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Toxin FS2 40V, Negative-QTOF	splash10-0zi0-2960000000-7f8848378b618abef6fd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Toxin FS2 10V, Negative-QTOF	splash10-0udi-0090000000-304cdc0a284bfa23f788	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Toxin FS2 20V, Negative-QTOF	splash10-0udi-0190000000-9543239103dd4e1dd131	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Toxin FS2 40V, Negative-QTOF	splash10-0fc1-3690000000-f7aa87c74f56431abe4f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Toxin FS2 10V, Positive-QTOF	splash10-0a4i-1890000000-f9b0870e3f0bb48a48d2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Toxin FS2 20V, Positive-QTOF	splash10-0bt9-2910000000-363169823f663f7b5bcc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Toxin FS2 40V, Positive-QTOF	splash10-0a4i-8910000000-fa68941ca77279d759c9	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

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

FDB016046

KNApSAcK ID

Not Available

Chemspider ID

35014365

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13857023

PDB ID

Not Available

ChEBI ID

174342

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 Toxin FS2 (HMDB0037063)

MOL for HMDB0037063 (Toxin FS2)

3D MOL for HMDB0037063 (Toxin FS2)

3D SDF for HMDB0037063 (Toxin FS2)

3D-SDF for HMDB0037063 (Toxin FS2)

PDB for HMDB0037063 (Toxin FS2)

3D PDB for HMDB0037063 (Toxin FS2)

SMILES for HMDB0037063 (Toxin FS2)

INCHI for HMDB0037063 (Toxin FS2)

Structure for HMDB0037063 (Toxin FS2)

3D Structure for HMDB0037063 (Toxin FS2)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra