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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:16:33 UTC

Update Date

2022-03-07 02:54:27 UTC

HMDB ID

HMDB0035315

Secondary Accession Numbers

HMDB35315

Metabolite Identification

Common Name

Ganodermatriol

Description

Ganodermatriol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on Ganodermatriol.

Structure

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


  Mrv0541 05061308222D          

 33 36  0  0  0  0            999 V2000
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    7.7787   -2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1741    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 26  1  0  0  0  0
M  END

HMDB0035315
     RDKit          3D
Ganodermatriol
 81 84  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061308222D          

 33 36  0  0  0  0            999 V2000
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 28 23  1  0  0  0  0
 28 25  1  0  0  0  0
 29  5  1  0  0  0  0
 29 17  1  0  0  0  0
 29 22  1  0  0  0  0
 30  6  1  0  0  0  0
 30 16  1  0  0  0  0
 30 24  1  0  0  0  0
 30 29  1  0  0  0  0
 31 18  1  0  0  0  0
 32 19  1  0  0  0  0
 33 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035315

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC=C(CO)CO)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O3/c1-20(8-7-9-21(18-31)19-32)22-12-16-30(6)24-10-11-25-27(2,3)26(33)14-15-28(25,4)23(24)13-17-29(22,30)5/h9-10,13,20,22,25-26,31-33H,7-8,11-12,14-19H2,1-6H3

> <INCHI_KEY>
LIJZGBVDQCTWLG-UHFFFAOYSA-N

> <FORMULA>
C30H48O3

> <MOLECULAR_WEIGHT>
456.7003

> <EXACT_MASS>
456.360345402

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
55.4032890822696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl}pentylidene)propane-1,3-diol

> <ALOGPS_LOGP>
6.42

> <JCHEM_LOGP>
4.7832085509999995

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.48615577780036

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.796181198441268

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7785394526847346

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
139.21069999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl}pentylidene)propane-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035315
     RDKit          3D
Ganodermatriol
 81 84  0  0  0  0  0  0  0  0999 V2000
    2.6482   -2.4160   -1.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101   -1.8506   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1587   -1.7023    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9440   -0.7835   -0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3390   -0.7187   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9699    0.3661    0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3816    1.7368    0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3812    2.2677    1.5366 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3940    0.2144    0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1978    0.9994   -0.1411 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106   -0.5524    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1310   -0.0772    1.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426    0.3541    1.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0802    0.6252    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5777    1.9255    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3787    0.5471    0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0671    0.5250    1.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5645    0.4446    1.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1038    0.0961    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4714    0.8961   -0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4966    2.3916   -0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2126    0.7162   -2.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0967   -0.4970   -2.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1123   -0.5379   -0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3984   -1.8839   -0.7154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5856    0.0436    0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0051   -0.8645    1.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2632    1.3611    0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0467    0.4944   -0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3225    0.0964   -1.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250   -0.3030   -1.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   -0.5880   -0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1601   -1.7840    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5179   -3.1193   -1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7445   -3.0292   -1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805   -1.6321   -2.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084   -2.6552    0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3071   -1.3191    1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6900   -2.6814    0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9834   -1.2771   -1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    0.1867   -0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9007   -1.6729   -0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0993    2.3788   -0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4088    1.8257   -0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268    2.0219    1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7037   -0.8481    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4313    0.5594    1.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7241    0.4070   -0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4726    0.1656   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7768    0.8300    1.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -0.8652    2.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699   -0.4811    2.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8323    1.2696    2.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6407    1.9452   -0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0882    2.2419   -0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4213    2.6959    0.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6013    0.5629    2.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7833   -0.4420    2.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9570    1.3465    2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7564   -0.9644    0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1371    2.9634   -1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4752    2.8494   -0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8086    2.6004    0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    0.6997   -2.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9181    1.5869   -2.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6554   -0.4638   -3.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4447   -1.3913   -2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0644   -0.0448   -1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5300   -2.3247   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0673   -1.1729    1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8377   -0.3874    2.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4009   -1.8101    1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9122    1.8660    1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3502    1.1274    0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2598    2.0342   -0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395    0.0319   -2.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899    0.4542   -2.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947   -1.2750   -2.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1704   -1.5345    0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3677   -2.5418   -0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874   -2.2590    1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 20 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 11  1  0
 32 14  1  0
 29 16  1  0
 26 19  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 15 54  1  0
 15 55  1  0
 15 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 25 69  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 28 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 33 79  1  0
 33 80  1  0
 33 81  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       6.559   2.137   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.520  -4.434   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.382  -3.762   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.488   0.179   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.792   0.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.356  -3.399   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.508   1.715   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.453   0.499   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.983   1.505   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.026  -3.624   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.542  -3.895   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.496  -1.985   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.972   0.451   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.520  -0.363   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.004  -0.092   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.771  -2.849   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.456   0.722   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.488   2.510   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.618   4.147   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.979   0.710   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.037   2.720   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.924  -0.506   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.495  -0.998   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.503  -2.175   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.534  -2.717   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.043  -1.811   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.050  -2.988   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.011  -1.269   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.463  -0.456   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.987  -1.904   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.433   3.725   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.673   5.363   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      17.559  -2.082   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   27                                                            
CONECT    3   27                                                            
CONECT    4   28                                                            
CONECT    5   29                                                            
CONECT    6   30                                                            
CONECT    7    8    9                                                       
CONECT    8    7   20                                                       
CONECT    9    7   21                                                       
CONECT   10   11   24                                                       
CONECT   11   10   25                                                       
CONECT   12   16   22                                                       
CONECT   13   17   23                                                       
CONECT   14   15   26                                                       
CONECT   15   14   28                                                       
CONECT   16   12   30                                                       
CONECT   17   13   29                                                       
CONECT   18   21   31                                                       
CONECT   19   21   32                                                       
CONECT   20    1    8   22                                                  
CONECT   21    9   18   19                                                  
CONECT   22   12   20   29                                                  
CONECT   23   13   24   28                                                  
CONECT   24   10   23   30                                                  
CONECT   25   11   27   28                                                  
CONECT   26   14   27   33                                                  
CONECT   27    2    3   25   26                                             
CONECT   28    4   15   23   25                                             
CONECT   29    5   17   22   30                                             
CONECT   30    6   16   24   29                                             
CONECT   31   18                                                            
CONECT   32   19                                                            
CONECT   33   26                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0035315
HETATM    1  C1  UNL     1       2.648  -2.416  -1.540  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.710  -1.851  -0.142  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.159  -1.702   0.256  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.944  -0.784  -0.656  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.339  -0.719  -0.164  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.970   0.366   0.225  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.382   1.737   0.239  1.00  0.00           C  
HETATM    8  O1  UNL     1       6.381   2.268   1.537  1.00  0.00           O  
HETATM    9  C8  UNL     1       8.394   0.214   0.693  1.00  0.00           C  
HETATM   10  O2  UNL     1       9.198   0.999  -0.141  1.00  0.00           O  
HETATM   11  C9  UNL     1       2.011  -0.552   0.019  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.131  -0.077   1.453  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.743   0.354   1.894  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.080   0.625   0.593  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.578   1.926   0.006  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.379   0.547   0.601  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.067   0.525   1.724  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.564   0.445   1.723  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.104   0.096   0.380  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.471   0.896  -0.749  1.00  0.00           C  
HETATM   21  C19 UNL     1      -3.497   2.392  -0.422  1.00  0.00           C  
HETATM   22  C20 UNL     1      -4.213   0.716  -2.003  1.00  0.00           C  
HETATM   23  C21 UNL     1      -5.097  -0.497  -2.057  1.00  0.00           C  
HETATM   24  C22 UNL     1      -6.112  -0.538  -0.945  1.00  0.00           C  
HETATM   25  O3  UNL     1      -6.398  -1.884  -0.715  1.00  0.00           O  
HETATM   26  C23 UNL     1      -5.586   0.044   0.346  1.00  0.00           C  
HETATM   27  C24 UNL     1      -6.005  -0.865   1.514  1.00  0.00           C  
HETATM   28  C25 UNL     1      -6.263   1.361   0.578  1.00  0.00           C  
HETATM   29  C26 UNL     1      -2.047   0.494  -0.723  1.00  0.00           C  
HETATM   30  C27 UNL     1      -1.322   0.096  -1.738  1.00  0.00           C  
HETATM   31  C28 UNL     1       0.125  -0.303  -1.633  1.00  0.00           C  
HETATM   32  C29 UNL     1       0.536  -0.588  -0.233  1.00  0.00           C  
HETATM   33  C30 UNL     1      -0.160  -1.784   0.318  1.00  0.00           C  
HETATM   34  H1  UNL     1       3.518  -3.119  -1.667  1.00  0.00           H  
HETATM   35  H2  UNL     1       1.745  -3.029  -1.662  1.00  0.00           H  
HETATM   36  H3  UNL     1       2.681  -1.632  -2.324  1.00  0.00           H  
HETATM   37  H4  UNL     1       2.308  -2.655   0.536  1.00  0.00           H  
HETATM   38  H5  UNL     1       4.307  -1.319   1.281  1.00  0.00           H  
HETATM   39  H6  UNL     1       4.690  -2.681   0.232  1.00  0.00           H  
HETATM   40  H7  UNL     1       4.983  -1.277  -1.672  1.00  0.00           H  
HETATM   41  H8  UNL     1       4.481   0.187  -0.754  1.00  0.00           H  
HETATM   42  H9  UNL     1       6.901  -1.673  -0.121  1.00  0.00           H  
HETATM   43  H10 UNL     1       7.099   2.379  -0.333  1.00  0.00           H  
HETATM   44  H11 UNL     1       5.409   1.826  -0.236  1.00  0.00           H  
HETATM   45  H12 UNL     1       5.527   2.022   1.994  1.00  0.00           H  
HETATM   46  H13 UNL     1       8.704  -0.848   0.656  1.00  0.00           H  
HETATM   47  H14 UNL     1       8.431   0.559   1.749  1.00  0.00           H  
HETATM   48  H15 UNL     1       9.724   0.407  -0.753  1.00  0.00           H  
HETATM   49  H16 UNL     1       2.473   0.166  -0.694  1.00  0.00           H  
HETATM   50  H17 UNL     1       2.777   0.830   1.478  1.00  0.00           H  
HETATM   51  H18 UNL     1       2.538  -0.865   2.120  1.00  0.00           H  
HETATM   52  H19 UNL     1       0.270  -0.481   2.445  1.00  0.00           H  
HETATM   53  H20 UNL     1       0.832   1.270   2.515  1.00  0.00           H  
HETATM   54  H21 UNL     1       1.641   1.945  -0.218  1.00  0.00           H  
HETATM   55  H22 UNL     1      -0.088   2.242  -0.821  1.00  0.00           H  
HETATM   56  H23 UNL     1       0.421   2.696   0.819  1.00  0.00           H  
HETATM   57  H24 UNL     1      -1.601   0.563   2.704  1.00  0.00           H  
HETATM   58  H25 UNL     1      -3.783  -0.442   2.392  1.00  0.00           H  
HETATM   59  H26 UNL     1      -3.957   1.346   2.189  1.00  0.00           H  
HETATM   60  H27 UNL     1      -3.756  -0.964   0.178  1.00  0.00           H  
HETATM   61  H28 UNL     1      -4.137   2.963  -1.137  1.00  0.00           H  
HETATM   62  H29 UNL     1      -2.475   2.849  -0.539  1.00  0.00           H  
HETATM   63  H30 UNL     1      -3.809   2.600   0.601  1.00  0.00           H  
HETATM   64  H31 UNL     1      -3.548   0.700  -2.876  1.00  0.00           H  
HETATM   65  H32 UNL     1      -4.918   1.587  -2.224  1.00  0.00           H  
HETATM   66  H33 UNL     1      -5.655  -0.464  -3.016  1.00  0.00           H  
HETATM   67  H34 UNL     1      -4.445  -1.391  -2.088  1.00  0.00           H  
HETATM   68  H35 UNL     1      -7.064  -0.045  -1.245  1.00  0.00           H  
HETATM   69  H36 UNL     1      -5.530  -2.325  -0.535  1.00  0.00           H  
HETATM   70  H37 UNL     1      -7.067  -1.173   1.361  1.00  0.00           H  
HETATM   71  H38 UNL     1      -5.838  -0.387   2.479  1.00  0.00           H  
HETATM   72  H39 UNL     1      -5.401  -1.810   1.463  1.00  0.00           H  
HETATM   73  H40 UNL     1      -5.912   1.866   1.508  1.00  0.00           H  
HETATM   74  H41 UNL     1      -7.350   1.127   0.786  1.00  0.00           H  
HETATM   75  H42 UNL     1      -6.260   2.034  -0.286  1.00  0.00           H  
HETATM   76  H43 UNL     1      -1.740   0.032  -2.727  1.00  0.00           H  
HETATM   77  H44 UNL     1       0.790   0.454  -2.082  1.00  0.00           H  
HETATM   78  H45 UNL     1       0.195  -1.275  -2.202  1.00  0.00           H  
HETATM   79  H46 UNL     1      -1.170  -1.535   0.721  1.00  0.00           H  
HETATM   80  H47 UNL     1      -0.368  -2.542  -0.488  1.00  0.00           H  
HETATM   81  H48 UNL     1       0.387  -2.259   1.169  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   11   37
CONECT    3    4   38   39
CONECT    4    5   40   41
CONECT    5    6    6   42
CONECT    6    7    9
CONECT    7    8   43   44
CONECT    8   45
CONECT    9   10   46   47
CONECT   10   48
CONECT   11   12   32   49
CONECT   12   13   50   51
CONECT   13   14   52   53
CONECT   14   15   16   32
CONECT   15   54   55   56
CONECT   16   17   17   29
CONECT   17   18   57
CONECT   18   19   58   59
CONECT   19   20   26   60
CONECT   20   21   22   29
CONECT   21   61   62   63
CONECT   22   23   64   65
CONECT   23   24   66   67
CONECT   24   25   26   68
CONECT   25   69
CONECT   26   27   28
CONECT   27   70   71   72
CONECT   28   73   74   75
CONECT   29   30   30
CONECT   30   31   76
CONECT   31   32   77   78
CONECT   32   33
CONECT   33   79   80   81
END

HMDB0035315
     RDKit          3D
Ganodermatriol
 81 84  0  0  0  0  0  0  0  0999 V2000
    2.6482   -2.4160   -1.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101   -1.8506   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1587   -1.7023    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9440   -0.7835   -0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3390   -0.7187   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9699    0.3661    0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3816    1.7368    0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3812    2.2677    1.5366 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3940    0.2144    0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1978    0.9994   -0.1411 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106   -0.5524    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1310   -0.0772    1.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426    0.3541    1.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0802    0.6252    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5777    1.9255    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3787    0.5471    0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0671    0.5250    1.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5645    0.4446    1.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1038    0.0961    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4714    0.8961   -0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4966    2.3916   -0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2126    0.7162   -2.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0967   -0.4970   -2.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1123   -0.5379   -0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3984   -1.8839   -0.7154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5856    0.0436    0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0051   -0.8645    1.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2632    1.3611    0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0467    0.4944   -0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3225    0.0964   -1.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250   -0.3030   -1.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   -0.5880   -0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1601   -1.7840    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5179   -3.1193   -1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7445   -3.0292   -1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805   -1.6321   -2.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084   -2.6552    0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3071   -1.3191    1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6900   -2.6814    0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9834   -1.2771   -1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    0.1867   -0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9007   -1.6729   -0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0993    2.3788   -0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4088    1.8257   -0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268    2.0219    1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7037   -0.8481    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4313    0.5594    1.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7241    0.4070   -0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4726    0.1656   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7768    0.8300    1.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -0.8652    2.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699   -0.4811    2.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8323    1.2696    2.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6407    1.9452   -0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0882    2.2419   -0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4213    2.6959    0.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6013    0.5629    2.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7833   -0.4420    2.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9570    1.3465    2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7564   -0.9644    0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1371    2.9634   -1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4752    2.8494   -0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8086    2.6004    0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    0.6997   -2.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9181    1.5869   -2.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6554   -0.4638   -3.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4447   -1.3913   -2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0644   -0.0448   -1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5300   -2.3247   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0673   -1.1729    1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8377   -0.3874    2.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4009   -1.8101    1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9122    1.8660    1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3502    1.1274    0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2598    2.0342   -0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395    0.0319   -2.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899    0.4542   -2.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947   -1.2750   -2.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1704   -1.5345    0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3677   -2.5418   -0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874   -2.2590    1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
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 20 29  1  0
 29 30  2  0
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 31 32  1  0
 32 33  1  0
 32 11  1  0
 32 14  1  0
 29 16  1  0
 26 19  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 15 54  1  0
 15 55  1  0
 15 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
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 24 68  1  0
 25 69  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 28 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 33 79  1  0
 33 80  1  0
 33 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Lanosta-7,9(11),24-triene-3,26,27-triol	MeSH
(3beta)-Lanosta-7,9(11),24-triene-3,26,27-triol	HMDB
Ganodermatriol	MeSH

Chemical Formula

C₃₀H₄₈O₃

Average Molecular Weight

456.7003

Monoisotopic Molecular Weight

456.360345402

IUPAC Name

2-(4-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl}pentylidene)propane-1,3-diol

Traditional Name

2-(4-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl}pentylidene)propane-1,3-diol

CAS Registry Number

105300-28-5

SMILES

CC(CCC=C(CO)CO)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C

InChI Identifier

InChI=1S/C30H48O3/c1-20(8-7-9-21(18-31)19-32)22-12-16-30(6)24-10-11-25-27(2,3)26(33)14-15-28(25,4)23(24)13-17-29(22,30)5/h9-10,13,20,22,25-26,31-33H,7-8,11-12,14-19H2,1-6H3

InChI Key

LIJZGBVDQCTWLG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
26-hydroxysteroid
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Cholane-skeleton
Bile acid, alcohol, or derivatives
3-hydroxy-delta-7-steroid
3-hydroxysteroid
14-alpha-methylsteroid
Hydroxysteroid
3-beta-hydroxysteroid
Delta-7-steroid
Steroid
Fatty alcohol
Fatty acyl
Cyclic alcohol
Secondary alcohol
Hydrocarbon derivative
Alcohol
Organooxygen compound
Primary alcohol
Organic oxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0035315)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035315)

Source

Endogenous

Endogenous (HMDB: HMDB0035315)

Plant

Plant (HMDB: HMDB0035315)

Animal

Animal (HMDB: HMDB0035315)

Exogenous

Food

Food (HMDB: HMDB0035315)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035315)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035315)

Cellular process

Cell signaling (HMDB: HMDB0035315)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035315)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035315)

Nutrient

Nutrient (HMDB: HMDB0035315)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035315)

Emulsifier (HMDB: HMDB0035315)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	180 - 190 °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	0.0032 g/L	ALOGPS
logP	6.42	ALOGPS
logP	4.78	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	14.8	ChemAxon
pKa (Strongest Basic)	-0.78	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	6	ChemAxon
Refractivity	139.21 m³·mol⁻¹	ChemAxon
Polarizability	55.4 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	208.562	31661259
DarkChem	[M-H]-	202.32	31661259
DeepCCS	[M-2H]-	245.753	30932474
DeepCCS	[M+Na]+	220.988	30932474
AllCCS	[M+H]+	215.0	32859911
AllCCS	[M+H-H2O]+	213.3	32859911
AllCCS	[M+NH4]+	216.7	32859911
AllCCS	[M+Na]+	217.1	32859911
AllCCS	[M-H]-	213.4	32859911
AllCCS	[M+Na-2H]-	215.8	32859911
AllCCS	[M+HCOO]-	218.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ganodermatriol	CC(CCC=C(CO)CO)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C	3738.7	Standard polar	33892256
Ganodermatriol	CC(CCC=C(CO)CO)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C	3620.5	Standard non polar	33892256
Ganodermatriol	CC(CCC=C(CO)CO)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C	4016.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ganodermatriol,1TMS,isomer #1	CC(CCC=C(CO)CO[Si](C)(C)C)C1CCC2(C)C3=CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C	3809.1	Semi standard non polar	33892256
Ganodermatriol,1TMS,isomer #2	CC(CCC=C(CO)CO)C1CCC2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C)C4(C)C)C3=CCC12C	3781.9	Semi standard non polar	33892256
Ganodermatriol,2TMS,isomer #1	CC(CCC=C(CO[Si](C)(C)C)CO[Si](C)(C)C)C1CCC2(C)C3=CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C	3814.2	Semi standard non polar	33892256
Ganodermatriol,2TMS,isomer #2	CC(CCC=C(CO)CO[Si](C)(C)C)C1CCC2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C)C4(C)C)C3=CCC12C	3756.7	Semi standard non polar	33892256
Ganodermatriol,3TMS,isomer #1	CC(CCC=C(CO[Si](C)(C)C)CO[Si](C)(C)C)C1CCC2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C)C4(C)C)C3=CCC12C	3729.0	Semi standard non polar	33892256
Ganodermatriol,1TBDMS,isomer #1	CC(CCC=C(CO)CO[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C	4040.2	Semi standard non polar	33892256
Ganodermatriol,1TBDMS,isomer #2	CC(CCC=C(CO)CO)C1CCC2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C3=CCC12C	3995.4	Semi standard non polar	33892256
Ganodermatriol,2TBDMS,isomer #1	CC(CCC=C(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C	4279.9	Semi standard non polar	33892256
Ganodermatriol,2TBDMS,isomer #2	CC(CCC=C(CO)CO[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C3=CCC12C	4208.1	Semi standard non polar	33892256
Ganodermatriol,3TBDMS,isomer #1	CC(CCC=C(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C3=CCC12C	4409.0	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 - Ganodermatriol GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-0104900000-9ab655b3d83140c10627	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganodermatriol GC-MS (3 TMS) - 70eV, Positive	splash10-0a4i-1021119000-c7aaa772c003abf0c1b5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganodermatriol 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 - Ganodermatriol 10V, Negative-QTOF	splash10-0a4i-0000900000-d2716bdcfaf49f31292f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganodermatriol 20V, Negative-QTOF	splash10-0a4i-0000900000-fb89d1a8969ca0105b3f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganodermatriol 40V, Negative-QTOF	splash10-0a4i-2003900000-f6c67d1f5228a5f3e4da	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganodermatriol 10V, Negative-QTOF	splash10-014i-0000900000-c11fcba9114dd8425f3f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganodermatriol 20V, Negative-QTOF	splash10-0a4i-0000900000-7ba9c15f2952626a9a74	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganodermatriol 40V, Negative-QTOF	splash10-0aor-0105900000-dc0fafef29061156e1a8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganodermatriol 10V, Positive-QTOF	splash10-052r-0001900000-00fc799ac741b690c7c8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganodermatriol 20V, Positive-QTOF	splash10-0079-2107900000-c84be638a6781af83f30	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganodermatriol 40V, Positive-QTOF	splash10-0a4r-5319400000-4bacc28f49aa3ac9f324	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganodermatriol 10V, Positive-QTOF	splash10-08fr-2902100000-3e436b741eb2dd1198a3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganodermatriol 20V, Positive-QTOF	splash10-000t-9578700000-a31e8a96602d12701113	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganodermatriol 40V, Positive-QTOF	splash10-08mj-9874000000-e985a1784b803444208d	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

Not Available

KNApSAcK ID

C00023869

Chemspider ID

19989689

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21124247

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Ganodermatriol (HMDB0035315)

MOL for HMDB0035315 (Ganodermatriol)

3D MOL for HMDB0035315 (Ganodermatriol)

3D SDF for HMDB0035315 (Ganodermatriol)

3D-SDF for HMDB0035315 (Ganodermatriol)

PDB for HMDB0035315 (Ganodermatriol)

3D PDB for HMDB0035315 (Ganodermatriol)

SMILES for HMDB0035315 (Ganodermatriol)

INCHI for HMDB0035315 (Ganodermatriol)

Structure for HMDB0035315 (Ganodermatriol)

3D Structure for HMDB0035315 (Ganodermatriol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra