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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:08:28 UTC

Update Date

2022-03-07 02:55:55 UTC

HMDB ID

HMDB0038796

Secondary Accession Numbers

HMDB38796

Metabolite Identification

Common Name

2,7(14)-Illudadiene-10,15-diol

Description

2,7(14)-Illudadiene-10,15-diol belongs to the class of organic compounds known as cyclic alcohols and derivatives. These are organic compounds containing an aliphatic ring substituted with at least one hydroxyl group. 2,7(14)-Illudadiene-10,15-diol has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make 2,7(14)-illudadiene-10,15-diol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,7(14)-Illudadiene-10,15-diol.

Structure

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

HMDB0038796
     RDKit          3D
2,7(14)-Illudadiene-10,15-diol
 39 41  0  0  0  0  0  0  0  0999 V2000
    2.9512    1.5155   -1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9958    1.1264   -0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6899    1.7890   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4431    1.0348    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1818   -0.4510    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -0.9107    0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3115   -2.3501    0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1726   -2.7006   -0.5758 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2223    0.0015    0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703    0.2600    1.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5542   -0.5401    0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4880   -1.1609    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4794   -0.0650   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6758   -0.4898   -0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9741    0.3894    1.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6775    0.9932   -0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3082    2.2028   -0.9136 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8196    2.3503   -2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    1.0419   -1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273    2.7731    0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613    2.0702   -1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7353    1.4780    1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566   -2.6380    1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918   -2.9533    0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6819   -2.9103   -1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5105   -0.1960    2.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2529    1.3094    1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4603   -0.1720    0.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693   -1.6311    0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7028   -1.7836    0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4403   -1.7872   -0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3428   -0.7532   -1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3429    0.3830   -1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1997   -1.2808   -0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562    0.3809    2.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6890   -0.4106    1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5153    1.3359    1.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3542    0.5687   -1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8484    2.1802   -1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
  9  2  1  0
 16  4  1  0
 11  9  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
M  END


  Mrv0541 05061310392D          

 17 19  0  0  0  0            999 V2000
    1.9347    1.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4624   -1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7503   -0.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5053    0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173   -0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3142    0.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3723   -0.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6689   -1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169    0.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964    0.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6813   -0.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8840   -0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7203    0.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0145   -0.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -0.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8716   -1.7087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1710    1.0407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  9  1  2  0  0  0  0
  9  6  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  1  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14  7  1  0  0  0  0
 14 13  1  0  0  0  0
 15  4  1  0  0  0  0
 15  5  1  0  0  0  0
 15  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16  8  1  0  0  0  0
 17 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038796

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CC2=C(CO)C3(CC3)C(=C)CC2C1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O2/c1-9-6-10-11(7-14(2,3)13(10)17)12(8-16)15(9)4-5-15/h10,13,16-17H,1,4-8H2,2-3H3

> <INCHI_KEY>
ZVWRQSVBGORCLN-UHFFFAOYSA-N

> <FORMULA>
C15H22O2

> <MOLECULAR_WEIGHT>
234.334

> <EXACT_MASS>
234.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.163543436361884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4'-(hydroxymethyl)-2',2'-dimethyl-6'-methylidene-1',2',3',6',7',7'a-hexahydrospiro[cyclopropane-1,5'-indene]-1'-ol

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
1.2762260570000006

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.948482906499127

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.83670784886184

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5854223248248639

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
68.4185

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4'-(hydroxymethyl)-2',2'-dimethyl-6'-methylidene-1',3',7',7'a-tetrahydrospiro[cyclopropane-1,5'-indene]-1'-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038796
     RDKit          3D
2,7(14)-Illudadiene-10,15-diol
 39 41  0  0  0  0  0  0  0  0999 V2000
    2.9512    1.5155   -1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9958    1.1264   -0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6899    1.7890   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4431    1.0348    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1818   -0.4510    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -0.9107    0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3115   -2.3501    0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1726   -2.7006   -0.5758 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2223    0.0015    0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703    0.2600    1.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5542   -0.5401    0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4880   -1.1609    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4794   -0.0650   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6758   -0.4898   -0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9741    0.3894    1.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6775    0.9932   -0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3082    2.2028   -0.9136 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8196    2.3503   -2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    1.0419   -1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273    2.7731    0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613    2.0702   -1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7353    1.4780    1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566   -2.6380    1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918   -2.9533    0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6819   -2.9103   -1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5105   -0.1960    2.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2529    1.3094    1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4603   -0.1720    0.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693   -1.6311    0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7028   -1.7836    0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4403   -1.7872   -0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3428   -0.7532   -1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3429    0.3830   -1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1997   -1.2808   -0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562    0.3809    2.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6890   -0.4106    1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5153    1.3359    1.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3542    0.5687   -1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8484    2.1802   -1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
  9  2  1  0
 16  4  1  0
 11  9  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  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       3.611   2.362   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.196  -2.079   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.734  -0.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.810   0.185   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.206  -1.303   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.187   1.666   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.162  -1.753   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.982  -2.794   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.698   1.271   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.273   0.575   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.872  -0.912   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.383  -1.307   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.811   0.653   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.360  -0.786   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.297  -0.216   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.494  -3.190   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       9.653   1.943   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   14                                                            
CONECT    3   14                                                            
CONECT    4    5   15                                                       
CONECT    5    4   15                                                       
CONECT    6    9   10                                                       
CONECT    7   11   14                                                       
CONECT    8   12   16                                                       
CONECT    9    1    6   15                                                  
CONECT   10    6   11   13                                                  
CONECT   11    7   10   12                                                  
CONECT   12    8   11   15                                                  
CONECT   13   10   14   17                                                  
CONECT   14    2    3    7   13                                             
CONECT   15    4    5    9   12                                             
CONECT   16    8                                                            
CONECT   17   13                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END

COMPND    HMDB0038796
HETATM    1  C1  UNL     1       2.951   1.515  -1.299  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.996   1.126  -0.498  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.690   1.789  -0.506  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.443   1.035   0.076  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.182  -0.451   0.196  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.042  -0.911   0.361  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.312  -2.350   0.480  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.173  -2.701  -0.576  1.00  0.00           O  
HETATM    9  C8  UNL     1       2.222   0.002   0.432  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.870   0.260   1.744  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.554  -0.540   0.714  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.488  -1.161   0.091  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.479  -0.065  -0.115  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.676  -0.490  -0.928  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.974   0.389   1.237  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.677   0.993  -0.812  1.00  0.00           C  
HETATM   17  O2  UNL     1      -2.308   2.203  -0.914  1.00  0.00           O  
HETATM   18  H1  UNL     1       2.820   2.350  -2.008  1.00  0.00           H  
HETATM   19  H2  UNL     1       3.914   1.042  -1.309  1.00  0.00           H  
HETATM   20  H3  UNL     1       0.827   2.773   0.033  1.00  0.00           H  
HETATM   21  H4  UNL     1       0.461   2.070  -1.554  1.00  0.00           H  
HETATM   22  H5  UNL     1      -0.735   1.478   1.028  1.00  0.00           H  
HETATM   23  H6  UNL     1       1.757  -2.638   1.455  1.00  0.00           H  
HETATM   24  H7  UNL     1       0.392  -2.953   0.346  1.00  0.00           H  
HETATM   25  H8  UNL     1       1.682  -2.910  -1.400  1.00  0.00           H  
HETATM   26  H9  UNL     1       2.510  -0.196   2.670  1.00  0.00           H  
HETATM   27  H10 UNL     1       3.253   1.309   1.872  1.00  0.00           H  
HETATM   28  H11 UNL     1       4.460  -0.172   0.197  1.00  0.00           H  
HETATM   29  H12 UNL     1       3.669  -1.631   0.974  1.00  0.00           H  
HETATM   30  H13 UNL     1      -1.703  -1.784   0.982  1.00  0.00           H  
HETATM   31  H14 UNL     1      -1.440  -1.787  -0.846  1.00  0.00           H  
HETATM   32  H15 UNL     1      -3.343  -0.753  -1.947  1.00  0.00           H  
HETATM   33  H16 UNL     1      -4.343   0.383  -1.026  1.00  0.00           H  
HETATM   34  H17 UNL     1      -4.200  -1.281  -0.394  1.00  0.00           H  
HETATM   35  H18 UNL     1      -2.156   0.381   2.005  1.00  0.00           H  
HETATM   36  H19 UNL     1      -3.689  -0.411   1.590  1.00  0.00           H  
HETATM   37  H20 UNL     1      -3.515   1.336   1.205  1.00  0.00           H  
HETATM   38  H21 UNL     1      -1.354   0.569  -1.791  1.00  0.00           H  
HETATM   39  H22 UNL     1      -2.848   2.180  -1.766  1.00  0.00           H  
CONECT    1    2    2   18   19
CONECT    2    3    9
CONECT    3    4   20   21
CONECT    4    5   16   22
CONECT    5    6    6   12
CONECT    6    7    9
CONECT    7    8   23   24
CONECT    8   25
CONECT    9   10   11
CONECT   10   11   26   27
CONECT   11   28   29
CONECT   12   13   30   31
CONECT   13   14   15   16
CONECT   14   32   33   34
CONECT   15   35   36   37
CONECT   16   17   38
CONECT   17   39
END

HMDB0038796
     RDKit          3D
2,7(14)-Illudadiene-10,15-diol
 39 41  0  0  0  0  0  0  0  0999 V2000
    2.9512    1.5155   -1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9958    1.1264   -0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6899    1.7890   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4431    1.0348    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1818   -0.4510    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -0.9107    0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3115   -2.3501    0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1726   -2.7006   -0.5758 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2223    0.0015    0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703    0.2600    1.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5542   -0.5401    0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4880   -1.1609    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4794   -0.0650   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6758   -0.4898   -0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9741    0.3894    1.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6775    0.9932   -0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3082    2.2028   -0.9136 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8196    2.3503   -2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    1.0419   -1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273    2.7731    0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613    2.0702   -1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7353    1.4780    1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566   -2.6380    1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918   -2.9533    0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6819   -2.9103   -1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5105   -0.1960    2.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2529    1.3094    1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4603   -0.1720    0.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693   -1.6311    0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7028   -1.7836    0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4403   -1.7872   -0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3428   -0.7532   -1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3429    0.3830   -1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1997   -1.2808   -0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562    0.3809    2.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6890   -0.4106    1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5153    1.3359    1.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3542    0.5687   -1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8484    2.1802   -1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
  9  2  1  0
 16  4  1  0
 11  9  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₂₂O₂

Average Molecular Weight

234.334

Monoisotopic Molecular Weight

234.161979948

IUPAC Name

4'-(hydroxymethyl)-2',2'-dimethyl-6'-methylidene-1',2',3',6',7',7'a-hexahydrospiro[cyclopropane-1,5'-indene]-1'-ol

Traditional Name

4'-(hydroxymethyl)-2',2'-dimethyl-6'-methylidene-1',3',7',7'a-tetrahydrospiro[cyclopropane-1,5'-indene]-1'-ol

CAS Registry Number

141940-52-5

SMILES

CC1(C)CC2=C(CO)C3(CC3)C(=C)CC2C1O

InChI Identifier

InChI=1S/C15H22O2/c1-9-6-10-11(7-14(2,3)13(10)17)12(8-16)15(9)4-5-15/h10,13,16-17H,1,4-8H2,2-3H3

InChI Key

ZVWRQSVBGORCLN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic alcohols and derivatives. These are organic compounds containing an aliphatic ring substituted with at least one hydroxyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Cyclic alcohols and derivatives

Alternative Parents

Substituents

Cyclic alcohol
Secondary alcohol
Hydrocarbon derivative
Primary alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038796)

Source

Endogenous

Endogenous (HMDB: HMDB0038796)

Plant

Plant (HMDB: HMDB0038796)

Exogenous

Food

Food (HMDB: HMDB0038796)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0038796)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0038796)

Role

Biological role

Energy source (HMDB: HMDB0038796)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038796)

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	1.13 g/L	ALOGPS
logP	1.68	ALOGPS
logP	1.28	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	17.84	ChemAxon
pKa (Strongest Basic)	-0.59	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	68.42 m³·mol⁻¹	ChemAxon
Polarizability	27.16 Å³	ChemAxon
Number of Rings	3	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]+	154.409	31661259
DarkChem	[M-H]-	152.803	31661259
DeepCCS	[M+H]+	162.357	30932474
DeepCCS	[M-H]-	159.999	30932474
DeepCCS	[M-2H]-	193.17	30932474
DeepCCS	[M+Na]+	168.45	30932474
AllCCS	[M+H]+	155.5	32859911
AllCCS	[M+H-H2O]+	151.9	32859911
AllCCS	[M+NH4]+	158.9	32859911
AllCCS	[M+Na]+	159.9	32859911
AllCCS	[M-H]-	161.3	32859911
AllCCS	[M+Na-2H]-	161.4	32859911
AllCCS	[M+HCOO]-	161.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	4.45 minutes	32390414
Predicted by Siyang on May 30, 2022	11.6707 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.48 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	34.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1776.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	270.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	157.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	173.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	120.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	398.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	523.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	94.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	920.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	362.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1138.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	354.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	339.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	351.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	397.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	11.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,7(14)-Illudadiene-10,15-diol	CC1(C)CC2=C(CO)C3(CC3)C(=C)CC2C1O	2929.5	Standard polar	33892256
2,7(14)-Illudadiene-10,15-diol	CC1(C)CC2=C(CO)C3(CC3)C(=C)CC2C1O	1982.8	Standard non polar	33892256
2,7(14)-Illudadiene-10,15-diol	CC1(C)CC2=C(CO)C3(CC3)C(=C)CC2C1O	1872.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,7(14)-Illudadiene-10,15-diol,1TMS,isomer #1	C=C1CC2C(=C(CO[Si](C)(C)C)C13CC3)CC(C)(C)C2O	1935.0	Semi standard non polar	33892256
2,7(14)-Illudadiene-10,15-diol,1TMS,isomer #2	C=C1CC2C(=C(CO)C13CC3)CC(C)(C)C2O[Si](C)(C)C	1983.0	Semi standard non polar	33892256
2,7(14)-Illudadiene-10,15-diol,2TMS,isomer #1	C=C1CC2C(=C(CO[Si](C)(C)C)C13CC3)CC(C)(C)C2O[Si](C)(C)C	2015.7	Semi standard non polar	33892256
2,7(14)-Illudadiene-10,15-diol,1TBDMS,isomer #1	C=C1CC2C(=C(CO[Si](C)(C)C(C)(C)C)C13CC3)CC(C)(C)C2O	2183.3	Semi standard non polar	33892256
2,7(14)-Illudadiene-10,15-diol,1TBDMS,isomer #2	C=C1CC2C(=C(CO)C13CC3)CC(C)(C)C2O[Si](C)(C)C(C)(C)C	2233.0	Semi standard non polar	33892256
2,7(14)-Illudadiene-10,15-diol,2TBDMS,isomer #1	C=C1CC2C(=C(CO[Si](C)(C)C(C)(C)C)C13CC3)CC(C)(C)C2O[Si](C)(C)C(C)(C)C	2473.8	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 - 2,7(14)-Illudadiene-10,15-diol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0i00-2950000000-a9b7899100914d892987	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,7(14)-Illudadiene-10,15-diol GC-MS (2 TMS) - 70eV, Positive	splash10-01t9-6298000000-b7e50bb918a9a33f1fab	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,7(14)-Illudadiene-10,15-diol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,7(14)-Illudadiene-10,15-diol 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 - 2,7(14)-Illudadiene-10,15-diol 10V, Positive-QTOF	splash10-014r-0390000000-aae0546c990da34748c2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,7(14)-Illudadiene-10,15-diol 20V, Positive-QTOF	splash10-014j-2950000000-f72b8272192fdf9b27b2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,7(14)-Illudadiene-10,15-diol 40V, Positive-QTOF	splash10-000l-9700000000-f935c8757d3fb9d8b923	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,7(14)-Illudadiene-10,15-diol 10V, Negative-QTOF	splash10-001i-0090000000-771322146202bc1adf5d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,7(14)-Illudadiene-10,15-diol 20V, Negative-QTOF	splash10-0fsi-0290000000-a2d28d035a2382f13ed9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,7(14)-Illudadiene-10,15-diol 40V, Negative-QTOF	splash10-0f79-5950000000-be85fa72ef395966e606	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,7(14)-Illudadiene-10,15-diol 10V, Positive-QTOF	splash10-000i-0190000000-6ea64b079057e107cf7e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,7(14)-Illudadiene-10,15-diol 20V, Positive-QTOF	splash10-000i-2290000000-9e4530b238f02529a4a6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,7(14)-Illudadiene-10,15-diol 40V, Positive-QTOF	splash10-066u-6790000000-7defff762156892dcbe9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,7(14)-Illudadiene-10,15-diol 10V, Negative-QTOF	splash10-001i-0090000000-9087f47ed0ae51229a17	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,7(14)-Illudadiene-10,15-diol 20V, Negative-QTOF	splash10-001i-0090000000-d9a8f9ef36e1ef39c8d2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,7(14)-Illudadiene-10,15-diol 40V, Negative-QTOF	splash10-000i-1950000000-661c205a2a65e7f76be1	2021-09-24	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

FDB018221

KNApSAcK ID

Not Available

Chemspider ID

35014667

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752467

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 2,7(14)-Illudadiene-10,15-diol (HMDB0038796)

MOL for HMDB0038796 (2,7(14)-Illudadiene-10,15-diol)

3D MOL for HMDB0038796 (2,7(14)-Illudadiene-10,15-diol)

3D SDF for HMDB0038796 (2,7(14)-Illudadiene-10,15-diol)

3D-SDF for HMDB0038796 (2,7(14)-Illudadiene-10,15-diol)

PDB for HMDB0038796 (2,7(14)-Illudadiene-10,15-diol)

3D PDB for HMDB0038796 (2,7(14)-Illudadiene-10,15-diol)

SMILES for HMDB0038796 (2,7(14)-Illudadiene-10,15-diol)

INCHI for HMDB0038796 (2,7(14)-Illudadiene-10,15-diol)

Structure for HMDB0038796 (2,7(14)-Illudadiene-10,15-diol)

3D Structure for HMDB0038796 (2,7(14)-Illudadiene-10,15-diol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra