Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:07:19 UTC

Update Date

2022-03-07 02:54:45 UTC

HMDB ID

HMDB0036053

Secondary Accession Numbers

HMDB36053

Metabolite Identification

Common Name

(3beta,9beta)-7-Drimene-3,11,12-triol

Description

(3beta,9beta)-7-Drimene-3,11,12-triol 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 (3beta,9beta)-7-Drimene-3,11,12-triol 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 (3beta,9beta)-7-drimene-3,11,12-triol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (3beta,9beta)-7-Drimene-3,11,12-triol.

Structure

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

HMDB0036053
     RDKit          3D
(3beta,9beta)-7-Drimene-3,11,12-triol
 44 45  0  0  0  0  0  0  0  0999 V2000
   -2.7465   -1.4308    0.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8571   -0.5800   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687   -1.3457   -1.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5964    0.7274   -0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7568    0.4662   -0.9274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7549    1.7954   -0.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497    1.3327   -1.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759    0.7492    0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2547    1.9195    1.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6881    0.4139   -0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6990    0.8023    0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7461    2.1411    1.2637 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9326   -1.0033   -0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710   -1.3405   -1.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9057   -0.7365   -2.5397 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945   -2.0000    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804   -1.6645    0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5666   -0.3490    0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4421   -1.3528    1.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111   -2.5010    0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8071   -1.1064    0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2720   -2.3019   -1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1123   -0.7386   -2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6524   -1.6327   -1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9240    1.0597    0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3045    1.3027   -1.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7744    2.7628   -0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1787    2.0293   -1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2617    2.2640   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2012    0.6941   -1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6742    1.6639    2.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8461    2.0806    1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    2.8589    0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0253    0.9909   -0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7017    0.5361    0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6264    0.1555    1.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271    2.6149    0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1684   -2.4382   -1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0308   -1.0232   -0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8113   -0.4751   -2.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432   -3.0157   -0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4660   -1.7720    2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6785   -2.4958    0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723   -0.0574    1.7920 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  1  0
  4  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
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  1  0
 18  2  1  0
 18  8  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  9 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
M  END


  Mrv0541 05061308522D          

 18 19  0  0  0  0            999 V2000
    3.0421   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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
    0.7145    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
    1.4289    0.8250    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
 10  4  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  3  1  0  0  0  0
 15  7  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036053

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)C(O)CCC2(C)C(CO)C(CO)=CCC12

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O3/c1-14(2)12-5-4-10(8-16)11(9-17)15(12,3)7-6-13(14)18/h4,11-13,16-18H,5-9H2,1-3H3

> <INCHI_KEY>
FLJVCTAWIDPKTG-UHFFFAOYSA-N

> <FORMULA>
C15H26O3

> <MOLECULAR_WEIGHT>
254.3651

> <EXACT_MASS>
254.188194698

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.228463055813826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,6-bis(hydroxymethyl)-1,1,4a-trimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-ol

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
0.8521265473333333

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.601682203334207

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.956765030109679

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8068024543771734

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
72.69090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,6-bis(hydroxymethyl)-1,1,4a-trimethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036053
     RDKit          3D
(3beta,9beta)-7-Drimene-3,11,12-triol
 44 45  0  0  0  0  0  0  0  0999 V2000
   -2.7465   -1.4308    0.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8571   -0.5800   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687   -1.3457   -1.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5964    0.7274   -0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7568    0.4662   -0.9274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7549    1.7954   -0.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497    1.3327   -1.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759    0.7492    0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2547    1.9195    1.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6881    0.4139   -0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6990    0.8023    0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7461    2.1411    1.2637 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9326   -1.0033   -0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710   -1.3405   -1.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9057   -0.7365   -2.5397 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945   -2.0000    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804   -1.6645    0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5666   -0.3490    0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4421   -1.3528    1.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111   -2.5010    0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8071   -1.1064    0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2720   -2.3019   -1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1123   -0.7386   -2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6524   -1.6327   -1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9240    1.0597    0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3045    1.3027   -1.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7744    2.7628   -0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1787    2.0293   -1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2617    2.2640   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2012    0.6941   -1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6742    1.6639    2.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8461    2.0806    1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    2.8589    0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0253    0.9909   -0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7017    0.5361    0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6264    0.1555    1.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271    2.6149    0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1684   -2.4382   -1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0308   -1.0232   -0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8113   -0.4751   -2.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432   -3.0157   -0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4660   -1.7720    2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6785   -2.4958    0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723   -0.0574    1.7920 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  1  0
  4  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
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  1  0
 18  2  1  0
 18  8  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  9 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  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       5.679  -1.950   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.658  -1.950   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   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       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4    5   10                                                       
CONECT    5    4   12                                                       
CONECT    6    7   13                                                       
CONECT    7    6   15                                                       
CONECT    8   10   16                                                       
CONECT    9   11   17                                                       
CONECT   10    4    8   11                                                  
CONECT   11    9   10   15                                                  
CONECT   12    5   14   15                                                  
CONECT   13    6   14   18                                                  
CONECT   14    1    2   12   13                                             
CONECT   15    3    7   11   12                                             
CONECT   16    8                                                            
CONECT   17    9                                                            
CONECT   18   13                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0036053
HETATM    1  C1  UNL     1      -2.747  -1.431   0.899  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.857  -0.580  -0.022  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.669  -1.346  -1.275  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.596   0.727  -0.203  1.00  0.00           C  
HETATM    5  O1  UNL     1      -3.757   0.466  -0.927  1.00  0.00           O  
HETATM    6  C5  UNL     1      -1.755   1.795  -0.808  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.350   1.333  -1.035  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.276   0.749   0.244  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.255   1.919   1.211  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.688   0.414  -0.077  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.699   0.802   0.984  1.00  0.00           C  
HETATM   12  O2  UNL     1       2.746   2.141   1.264  1.00  0.00           O  
HETATM   13  C11 UNL     1       1.933  -1.003  -0.394  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.071  -1.340  -1.292  1.00  0.00           C  
HETATM   15  O3  UNL     1       2.906  -0.736  -2.540  1.00  0.00           O  
HETATM   16  C13 UNL     1       1.194  -2.000   0.080  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.080  -1.665   0.965  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.567  -0.349   0.772  1.00  0.00           C  
HETATM   19  H1  UNL     1      -2.442  -1.353   1.944  1.00  0.00           H  
HETATM   20  H2  UNL     1      -2.711  -2.501   0.607  1.00  0.00           H  
HETATM   21  H3  UNL     1      -3.807  -1.106   0.812  1.00  0.00           H  
HETATM   22  H4  UNL     1      -2.272  -2.302  -1.305  1.00  0.00           H  
HETATM   23  H5  UNL     1      -2.112  -0.739  -2.114  1.00  0.00           H  
HETATM   24  H6  UNL     1      -0.652  -1.633  -1.532  1.00  0.00           H  
HETATM   25  H7  UNL     1      -2.924   1.060   0.803  1.00  0.00           H  
HETATM   26  H8  UNL     1      -4.305   1.303  -1.020  1.00  0.00           H  
HETATM   27  H9  UNL     1      -1.774   2.763  -0.254  1.00  0.00           H  
HETATM   28  H10 UNL     1      -2.179   2.029  -1.813  1.00  0.00           H  
HETATM   29  H11 UNL     1       0.262   2.264  -1.229  1.00  0.00           H  
HETATM   30  H12 UNL     1      -0.201   0.694  -1.900  1.00  0.00           H  
HETATM   31  H13 UNL     1       0.674   1.664   2.202  1.00  0.00           H  
HETATM   32  H14 UNL     1      -0.846   2.081   1.428  1.00  0.00           H  
HETATM   33  H15 UNL     1       0.589   2.859   0.776  1.00  0.00           H  
HETATM   34  H16 UNL     1       2.025   0.991  -0.992  1.00  0.00           H  
HETATM   35  H17 UNL     1       3.702   0.536   0.531  1.00  0.00           H  
HETATM   36  H18 UNL     1       2.626   0.155   1.881  1.00  0.00           H  
HETATM   37  H19 UNL     1       3.527   2.615   0.843  1.00  0.00           H  
HETATM   38  H20 UNL     1       3.168  -2.438  -1.448  1.00  0.00           H  
HETATM   39  H21 UNL     1       4.031  -1.023  -0.816  1.00  0.00           H  
HETATM   40  H22 UNL     1       3.811  -0.475  -2.844  1.00  0.00           H  
HETATM   41  H23 UNL     1       1.443  -3.016  -0.204  1.00  0.00           H  
HETATM   42  H24 UNL     1       0.466  -1.772   2.022  1.00  0.00           H  
HETATM   43  H25 UNL     1      -0.678  -2.496   0.863  1.00  0.00           H  
HETATM   44  H26 UNL     1      -0.972  -0.057   1.792  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    4   18
CONECT    3   22   23   24
CONECT    4    5    6   25
CONECT    5   26
CONECT    6    7   27   28
CONECT    7    8   29   30
CONECT    8    9   10   18
CONECT    9   31   32   33
CONECT   10   11   13   34
CONECT   11   12   35   36
CONECT   12   37
CONECT   13   14   16   16
CONECT   14   15   38   39
CONECT   15   40
CONECT   16   17   41
CONECT   17   18   42   43
CONECT   18   44
END

HMDB0036053
     RDKit          3D
(3beta,9beta)-7-Drimene-3,11,12-triol
 44 45  0  0  0  0  0  0  0  0999 V2000
   -2.7465   -1.4308    0.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8571   -0.5800   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687   -1.3457   -1.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5964    0.7274   -0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7568    0.4662   -0.9274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7549    1.7954   -0.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497    1.3327   -1.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759    0.7492    0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2547    1.9195    1.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6881    0.4139   -0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6990    0.8023    0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7461    2.1411    1.2637 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9326   -1.0033   -0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710   -1.3405   -1.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9057   -0.7365   -2.5397 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945   -2.0000    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804   -1.6645    0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5666   -0.3490    0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4421   -1.3528    1.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111   -2.5010    0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8071   -1.1064    0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2720   -2.3019   -1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1123   -0.7386   -2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6524   -1.6327   -1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9240    1.0597    0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3045    1.3027   -1.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7744    2.7628   -0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1787    2.0293   -1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2617    2.2640   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2012    0.6941   -1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6742    1.6639    2.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8461    2.0806    1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    2.8589    0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0253    0.9909   -0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7017    0.5361    0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6264    0.1555    1.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271    2.6149    0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1684   -2.4382   -1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0308   -1.0232   -0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8113   -0.4751   -2.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432   -3.0157   -0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4660   -1.7720    2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6785   -2.4958    0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723   -0.0574    1.7920 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  1  0
  4  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
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  1  0
 18  2  1  0
 18  8  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  9 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3b,9b)-7-Drimene-3,11,12-triol	Generator
(3Β,9β)-7-drimene-3,11,12-triol	Generator
[1R-(1alpha,4Abeta,6alpha,8aalpha)]-1,4,4a,5,6,7,8,8a-octahydro-6-hydroxy-5,5,8a-trimethyl-1,2-naphthalenedimethanol	HMDB

Chemical Formula

C₁₅H₂₆O₃

Average Molecular Weight

254.3651

Monoisotopic Molecular Weight

254.188194698

IUPAC Name

5,6-bis(hydroxymethyl)-1,1,4a-trimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-ol

Traditional Name

5,6-bis(hydroxymethyl)-1,1,4a-trimethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-ol

CAS Registry Number

101470-79-5

SMILES

CC1(C)C(O)CCC2(C)C(CO)C(CO)=CCC12

InChI Identifier

InChI=1S/C15H26O3/c1-14(2)12-5-4-10(8-16)11(9-17)15(12,3)7-6-13(14)18/h4,11-13,16-18H,5-9H2,1-3H3

InChI Key

FLJVCTAWIDPKTG-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: HMDB0036053)

Source

Endogenous

Endogenous (HMDB: HMDB0036053)

Plant

Plant (HMDB: HMDB0036053)

Exogenous

Food

Food (HMDB: HMDB0036053)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0036053)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0036053)

Role

Biological role

Energy source (HMDB: HMDB0036053)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036053)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	165 - 166 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.04 g/L	ALOGPS
logP	1.71	ALOGPS
logP	0.85	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	14.96	ChemAxon
pKa (Strongest Basic)	-0.81	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	72.69 m³·mol⁻¹	ChemAxon
Polarizability	29.23 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]+	158.642	31661259
DarkChem	[M-H]-	157.627	31661259
DeepCCS	[M-2H]-	191.63	30932474
DeepCCS	[M+Na]+	167.103	30932474
AllCCS	[M+H]+	160.9	32859911
AllCCS	[M+H-H2O]+	157.4	32859911
AllCCS	[M+NH4]+	164.1	32859911
AllCCS	[M+Na]+	165.0	32859911
AllCCS	[M-H]-	165.5	32859911
AllCCS	[M+Na-2H]-	166.1	32859911
AllCCS	[M+HCOO]-	166.8	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.	3.11 minutes	32390414
Predicted by Siyang on May 30, 2022	10.4867 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.26 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	62.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1650.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	201.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	132.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	160.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	109.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	346.9 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	397.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	112.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	745.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	330.4 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	1119.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	255.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	306.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	319.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	223.7 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	48.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3beta,9beta)-7-Drimene-3,11,12-triol	CC1(C)C(O)CCC2(C)C(CO)C(CO)=CCC12	2929.7	Standard polar	33892256
(3beta,9beta)-7-Drimene-3,11,12-triol	CC1(C)C(O)CCC2(C)C(CO)C(CO)=CCC12	2033.7	Standard non polar	33892256
(3beta,9beta)-7-Drimene-3,11,12-triol	CC1(C)C(O)CCC2(C)C(CO)C(CO)=CCC12	2285.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3beta,9beta)-7-Drimene-3,11,12-triol,1TMS,isomer #1	CC1(C)C(O[Si](C)(C)C)CCC2(C)C(CO)C(CO)=CCC12	2188.1	Semi standard non polar	33892256
(3beta,9beta)-7-Drimene-3,11,12-triol,1TMS,isomer #2	CC1(C)C(O)CCC2(C)C(CO[Si](C)(C)C)C(CO)=CCC12	2229.1	Semi standard non polar	33892256
(3beta,9beta)-7-Drimene-3,11,12-triol,1TMS,isomer #3	CC1(C)C(O)CCC2(C)C(CO)C(CO[Si](C)(C)C)=CCC12	2198.9	Semi standard non polar	33892256
(3beta,9beta)-7-Drimene-3,11,12-triol,2TMS,isomer #1	CC1(C)C(O[Si](C)(C)C)CCC2(C)C(CO[Si](C)(C)C)C(CO)=CCC12	2187.6	Semi standard non polar	33892256
(3beta,9beta)-7-Drimene-3,11,12-triol,2TMS,isomer #2	CC1(C)C(O[Si](C)(C)C)CCC2(C)C(CO)C(CO[Si](C)(C)C)=CCC12	2192.5	Semi standard non polar	33892256
(3beta,9beta)-7-Drimene-3,11,12-triol,2TMS,isomer #3	CC1(C)C(O)CCC2(C)C(CO[Si](C)(C)C)C(CO[Si](C)(C)C)=CCC12	2223.6	Semi standard non polar	33892256
(3beta,9beta)-7-Drimene-3,11,12-triol,3TMS,isomer #1	CC1(C)C(O[Si](C)(C)C)CCC2(C)C(CO[Si](C)(C)C)C(CO[Si](C)(C)C)=CCC12	2209.7	Semi standard non polar	33892256
(3beta,9beta)-7-Drimene-3,11,12-triol,1TBDMS,isomer #1	CC1(C)C(O[Si](C)(C)C(C)(C)C)CCC2(C)C(CO)C(CO)=CCC12	2432.3	Semi standard non polar	33892256
(3beta,9beta)-7-Drimene-3,11,12-triol,1TBDMS,isomer #2	CC1(C)C(O)CCC2(C)C(CO[Si](C)(C)C(C)(C)C)C(CO)=CCC12	2489.7	Semi standard non polar	33892256
(3beta,9beta)-7-Drimene-3,11,12-triol,1TBDMS,isomer #3	CC1(C)C(O)CCC2(C)C(CO)C(CO[Si](C)(C)C(C)(C)C)=CCC12	2469.4	Semi standard non polar	33892256
(3beta,9beta)-7-Drimene-3,11,12-triol,2TBDMS,isomer #1	CC1(C)C(O[Si](C)(C)C(C)(C)C)CCC2(C)C(CO[Si](C)(C)C(C)(C)C)C(CO)=CCC12	2642.6	Semi standard non polar	33892256
(3beta,9beta)-7-Drimene-3,11,12-triol,2TBDMS,isomer #2	CC1(C)C(O[Si](C)(C)C(C)(C)C)CCC2(C)C(CO)C(CO[Si](C)(C)C(C)(C)C)=CCC12	2639.2	Semi standard non polar	33892256
(3beta,9beta)-7-Drimene-3,11,12-triol,2TBDMS,isomer #3	CC1(C)C(O)CCC2(C)C(CO[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=CCC12	2718.1	Semi standard non polar	33892256
(3beta,9beta)-7-Drimene-3,11,12-triol,3TBDMS,isomer #1	CC1(C)C(O[Si](C)(C)C(C)(C)C)CCC2(C)C(CO[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=CCC12	2893.0	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 - (3beta,9beta)-7-Drimene-3,11,12-triol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0079-0790000000-7f925817159dd1924993	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,9beta)-7-Drimene-3,11,12-triol GC-MS (3 TMS) - 70eV, Positive	splash10-0a4i-3019800000-f356f82c224f11575a99	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,9beta)-7-Drimene-3,11,12-triol 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 - (3beta,9beta)-7-Drimene-3,11,12-triol 10V, Positive-QTOF	splash10-00kr-0090000000-7ccba86f2ca726c75f14	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,9beta)-7-Drimene-3,11,12-triol 20V, Positive-QTOF	splash10-014r-0390000000-82a2c638b15f4c891cdd	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,9beta)-7-Drimene-3,11,12-triol 40V, Positive-QTOF	splash10-066r-2930000000-9015136a04f85b62adf2	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,9beta)-7-Drimene-3,11,12-triol 10V, Negative-QTOF	splash10-0udi-0090000000-850177b4515390a92498	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,9beta)-7-Drimene-3,11,12-triol 20V, Negative-QTOF	splash10-0kg9-0090000000-86d8448c813ee0e11fc3	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,9beta)-7-Drimene-3,11,12-triol 40V, Negative-QTOF	splash10-052f-1980000000-ca336b5249ab518228e6	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,9beta)-7-Drimene-3,11,12-triol 10V, Positive-QTOF	splash10-0a4i-0090000000-26d6e75df60b55a24104	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,9beta)-7-Drimene-3,11,12-triol 20V, Positive-QTOF	splash10-000i-2940000000-e1b320259daad9ab9b80	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,9beta)-7-Drimene-3,11,12-triol 40V, Positive-QTOF	splash10-0uxr-9420000000-8b0a572a363c32243cfa	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,9beta)-7-Drimene-3,11,12-triol 10V, Negative-QTOF	splash10-0udi-0090000000-de70c161715abc959607	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,9beta)-7-Drimene-3,11,12-triol 20V, Negative-QTOF	splash10-0uk9-0090000000-fe4413f66b8c4df7b137	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,9beta)-7-Drimene-3,11,12-triol 40V, Negative-QTOF	splash10-05fr-0190000000-7de79b6281289c93f146	2021-09-25	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

FDB014875

KNApSAcK ID

C00020279

Chemspider ID

35014086

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14433069

PDB ID

Not Available

ChEBI ID

156160

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 (3beta,9beta)-7-Drimene-3,11,12-triol (HMDB0036053)

MOL for HMDB0036053 ((3beta,9beta)-7-Drimene-3,11,12-triol)

3D MOL for HMDB0036053 ((3beta,9beta)-7-Drimene-3,11,12-triol)

3D SDF for HMDB0036053 ((3beta,9beta)-7-Drimene-3,11,12-triol)

3D-SDF for HMDB0036053 ((3beta,9beta)-7-Drimene-3,11,12-triol)

PDB for HMDB0036053 ((3beta,9beta)-7-Drimene-3,11,12-triol)

3D PDB for HMDB0036053 ((3beta,9beta)-7-Drimene-3,11,12-triol)

SMILES for HMDB0036053 ((3beta,9beta)-7-Drimene-3,11,12-triol)

INCHI for HMDB0036053 ((3beta,9beta)-7-Drimene-3,11,12-triol)

Structure for HMDB0036053 ((3beta,9beta)-7-Drimene-3,11,12-triol)

3D Structure for HMDB0036053 ((3beta,9beta)-7-Drimene-3,11,12-triol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra