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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:53:17 UTC

Update Date

2022-03-07 02:53:33 UTC

HMDB ID

HMDB0033020

Secondary Accession Numbers

HMDB33020

Metabolite Identification

Common Name

Ganodermanondiol

Description

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

Structure

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


  Mrv0541 05061306522D          

 33 36  0  0  0  0            999 V2000
    3.5139    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7787   -2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7762   -2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0495    2.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0955    0.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6900    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3858    0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8794    0.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2072    1.9637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
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 30 29  1  0  0  0  0
 31 24  2  0  0  0  0
 32 25  1  0  0  0  0
 33 27  1  0  0  0  0
M  END

HMDB0033020
     RDKit          3D
Ganodermanondiol
 81 84  0  0  0  0  0  0  0  0999 V2000
    2.6769   -2.4494   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061306522D          

 33 36  0  0  0  0            999 V2000
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 28 16  1  0  0  0  0
 28 21  1  0  0  0  0
 28 23  1  0  0  0  0
 29  7  1  0  0  0  0
 29 18  1  0  0  0  0
 29 20  1  0  0  0  0
 30  8  1  0  0  0  0
 30 17  1  0  0  0  0
 30 22  1  0  0  0  0
 30 29  1  0  0  0  0
 31 24  2  0  0  0  0
 32 25  1  0  0  0  0
 33 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033020

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O3/c1-19(9-12-25(32)27(4,5)33)20-13-17-30(8)22-10-11-23-26(2,3)24(31)15-16-28(23,6)21(22)14-18-29(20,30)7/h10,14,19-20,23,25,32-33H,9,11-13,15-18H2,1-8H3

> <INCHI_KEY>
AAJIHHYEPHRIET-UHFFFAOYSA-N

> <FORMULA>
C30H48O3

> <MOLECULAR_WEIGHT>
456.7003

> <EXACT_MASS>
456.360345402

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
55.07836020150478

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(5,6-dihydroxy-6-methylheptan-2-yl)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-5-one

> <ALOGPS_LOGP>
6.84

> <JCHEM_LOGP>
5.767839759333333

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.325091178549847

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.849642066659626

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0890278698803355

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
137.18659999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(5,6-dihydroxy-6-methylheptan-2-yl)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033020
     RDKit          3D
Ganodermanondiol
 81 84  0  0  0  0  0  0  0  0999 V2000
    2.6769   -2.4494   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6094   -1.2399   -1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0172   -0.8031   -1.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7647   -0.4445   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1736   -0.0141   -0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8804   -1.0216   -1.0077 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9542    0.4297    0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2517    1.0670    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737   -0.6601    1.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2158    1.4417    1.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6912   -0.1771   -0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6558    1.0344   -1.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229    1.4870   -1.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4143    0.7917   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    1.5199    0.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8580    0.6066   -0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6519    1.2980   -1.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1319    1.0126   -1.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5472    0.7815    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9968    0.9399    0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8937    0.0755   -0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3591    2.3990    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2205    0.7062    1.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8506    1.4975    2.4381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6538   -0.5180    2.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1847   -0.6975    2.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9455   -0.4867    0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4386   -1.7175   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4686   -0.4254    0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6523   -1.3127    0.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875   -1.3668    0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498   -0.5626   -0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2043   -1.2102   -1.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121   -2.8928   -0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3505   -2.2452    0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -3.2761   -0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089   -1.6138   -1.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1044   -0.0115   -2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5424   -1.6885   -1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884    0.4159    0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8035   -1.2788    0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496    0.8619   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6307   -1.0974   -1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2630    1.1901   -0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1169    0.4292    0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4347    2.0441    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5476   -1.5787    1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1891   -0.3450    2.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4435   -0.8787    2.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4390    2.3126    1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092    0.1635    0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2395    1.8799   -1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476    0.8563   -2.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679    1.1527   -2.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1142    2.5837   -1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5729    2.3452    0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709    2.0373    1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2024    0.8949    1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1862    2.0489   -1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6656    1.9206   -1.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3783    0.1943   -2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0302    1.6088    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0248   -0.9438   -0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9226    0.5396   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6177    0.1114   -1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2217    2.7045    0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5087    3.0490    0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6108    2.5234   -1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2229   -1.4033    2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7341   -0.5226    3.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5375   -0.1108    2.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9683   -1.7843    2.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1425   -2.3154    0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9322   -1.5338   -1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5927   -2.4335   -0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0952   -2.0933    1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0589   -2.4532    0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3435   -1.1364    1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777   -0.9685   -1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3731   -0.7790   -2.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0603   -2.2894   -1.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 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
 20 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 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
 27 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
  6 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 15 56  1  0
 15 57  1  0
 15 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 21 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 22 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  0
 26 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       0.092   3.936   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.178   1.775   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.488   0.179   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.792   0.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.356  -3.399   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.453   0.499   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       3.508   1.715   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.496  -1.985   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.972   0.451   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.520  -0.363   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.004  -0.092   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.771  -2.849   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.456   0.722   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.979   0.710   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.924  -0.506   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.495  -0.998   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.503  -2.175   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.534  -2.717   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.043  -1.811   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.983   1.505   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.050  -2.988   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.037   2.720   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      17.559  -2.082   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.402   0.078   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.253   3.666   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   26                                                            
CONECT    3   26                                                            
CONECT    4   27                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7   29                                                            
CONECT    8   30                                                            
CONECT    9   12   19                                                       
CONECT   10   11   22                                                       
CONECT   11   10   23                                                       
CONECT   12    9   25                                                       
CONECT   13   17   20                                                       
CONECT   14   18   21                                                       
CONECT   15   16   24                                                       
CONECT   16   15   28                                                       
CONECT   17   13   30                                                       
CONECT   18   14   29                                                       
CONECT   19    1    9   20                                                  
CONECT   20   13   19   29                                                  
CONECT   21   14   22   28                                                  
CONECT   22   10   21   30                                                  
CONECT   23   11   26   28                                                  
CONECT   24   15   26   31                                                  
CONECT   25   12   27   32                                                  
CONECT   26    2    3   23   24                                             
CONECT   27    4    5   25   33                                             
CONECT   28    6   16   21   23                                             
CONECT   29    7   18   20   30                                             
CONECT   30    8   17   22   29                                             
CONECT   31   24                                                            
CONECT   32   25                                                            
CONECT   33   27                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0033020
HETATM    1  C1  UNL     1       2.677  -2.449  -0.110  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.609  -1.240  -1.001  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.017  -0.803  -1.283  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.765  -0.445  -0.005  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.174  -0.014  -0.356  1.00  0.00           C  
HETATM    6  O1  UNL     1       6.880  -1.022  -1.008  1.00  0.00           O  
HETATM    7  C6  UNL     1       6.954   0.430   0.837  1.00  0.00           C  
HETATM    8  C7  UNL     1       8.252   1.067   0.387  1.00  0.00           C  
HETATM    9  C8  UNL     1       7.274  -0.660   1.809  1.00  0.00           C  
HETATM   10  O2  UNL     1       6.216   1.442   1.468  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.691  -0.177  -0.540  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.656   1.034  -1.432  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.223   1.487  -1.571  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.414   0.792  -0.400  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.134   1.520   0.884  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.858   0.607  -0.526  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.652   1.298  -1.342  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.132   1.013  -1.380  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.547   0.782   0.057  1.00  0.00           C  
HETATM   20  C18 UNL     1      -5.997   0.940   0.326  1.00  0.00           C  
HETATM   21  C19 UNL     1      -6.894   0.075  -0.507  1.00  0.00           C  
HETATM   22  C20 UNL     1      -6.359   2.399   0.019  1.00  0.00           C  
HETATM   23  C21 UNL     1      -6.220   0.706   1.773  1.00  0.00           C  
HETATM   24  O3  UNL     1      -6.851   1.498   2.438  1.00  0.00           O  
HETATM   25  C22 UNL     1      -5.654  -0.518   2.380  1.00  0.00           C  
HETATM   26  C23 UNL     1      -4.185  -0.698   2.029  1.00  0.00           C  
HETATM   27  C24 UNL     1      -3.945  -0.487   0.551  1.00  0.00           C  
HETATM   28  C25 UNL     1      -4.439  -1.717  -0.163  1.00  0.00           C  
HETATM   29  C26 UNL     1      -2.469  -0.425   0.315  1.00  0.00           C  
HETATM   30  C27 UNL     1      -1.652  -1.313   0.851  1.00  0.00           C  
HETATM   31  C28 UNL     1      -0.187  -1.367   0.685  1.00  0.00           C  
HETATM   32  C29 UNL     1       0.250  -0.563  -0.472  1.00  0.00           C  
HETATM   33  C30 UNL     1      -0.204  -1.210  -1.767  1.00  0.00           C  
HETATM   34  H1  UNL     1       3.712  -2.893  -0.105  1.00  0.00           H  
HETATM   35  H2  UNL     1       2.350  -2.245   0.942  1.00  0.00           H  
HETATM   36  H3  UNL     1       2.039  -3.276  -0.483  1.00  0.00           H  
HETATM   37  H4  UNL     1       2.209  -1.614  -1.991  1.00  0.00           H  
HETATM   38  H5  UNL     1       4.104  -0.011  -2.042  1.00  0.00           H  
HETATM   39  H6  UNL     1       4.542  -1.688  -1.703  1.00  0.00           H  
HETATM   40  H7  UNL     1       4.288   0.416   0.508  1.00  0.00           H  
HETATM   41  H8  UNL     1       4.804  -1.279   0.692  1.00  0.00           H  
HETATM   42  H9  UNL     1       6.150   0.862  -1.066  1.00  0.00           H  
HETATM   43  H10 UNL     1       6.631  -1.097  -1.959  1.00  0.00           H  
HETATM   44  H11 UNL     1       8.263   1.190  -0.718  1.00  0.00           H  
HETATM   45  H12 UNL     1       9.117   0.429   0.655  1.00  0.00           H  
HETATM   46  H13 UNL     1       8.435   2.044   0.910  1.00  0.00           H  
HETATM   47  H14 UNL     1       7.548  -1.579   1.275  1.00  0.00           H  
HETATM   48  H15 UNL     1       8.189  -0.345   2.382  1.00  0.00           H  
HETATM   49  H16 UNL     1       6.443  -0.879   2.520  1.00  0.00           H  
HETATM   50  H17 UNL     1       6.439   2.313   1.060  1.00  0.00           H  
HETATM   51  H18 UNL     1       2.009   0.164   0.465  1.00  0.00           H  
HETATM   52  H19 UNL     1       2.239   1.880  -1.011  1.00  0.00           H  
HETATM   53  H20 UNL     1       2.048   0.856  -2.445  1.00  0.00           H  
HETATM   54  H21 UNL     1      -0.268   1.153  -2.485  1.00  0.00           H  
HETATM   55  H22 UNL     1       0.114   2.584  -1.437  1.00  0.00           H  
HETATM   56  H23 UNL     1       0.573   2.345   0.660  1.00  0.00           H  
HETATM   57  H24 UNL     1      -1.071   2.037   1.245  1.00  0.00           H  
HETATM   58  H25 UNL     1       0.202   0.895   1.707  1.00  0.00           H  
HETATM   59  H26 UNL     1      -2.186   2.049  -1.953  1.00  0.00           H  
HETATM   60  H27 UNL     1      -4.666   1.921  -1.729  1.00  0.00           H  
HETATM   61  H28 UNL     1      -4.378   0.194  -2.053  1.00  0.00           H  
HETATM   62  H29 UNL     1      -4.030   1.609   0.635  1.00  0.00           H  
HETATM   63  H30 UNL     1      -7.025  -0.944  -0.093  1.00  0.00           H  
HETATM   64  H31 UNL     1      -7.923   0.540  -0.444  1.00  0.00           H  
HETATM   65  H32 UNL     1      -6.618   0.111  -1.562  1.00  0.00           H  
HETATM   66  H33 UNL     1      -7.222   2.704   0.680  1.00  0.00           H  
HETATM   67  H34 UNL     1      -5.509   3.049   0.344  1.00  0.00           H  
HETATM   68  H35 UNL     1      -6.611   2.523  -1.044  1.00  0.00           H  
HETATM   69  H36 UNL     1      -6.223  -1.403   2.012  1.00  0.00           H  
HETATM   70  H37 UNL     1      -5.734  -0.523   3.485  1.00  0.00           H  
HETATM   71  H38 UNL     1      -3.538  -0.111   2.677  1.00  0.00           H  
HETATM   72  H39 UNL     1      -3.968  -1.784   2.232  1.00  0.00           H  
HETATM   73  H40 UNL     1      -5.143  -2.315   0.477  1.00  0.00           H  
HETATM   74  H41 UNL     1      -4.932  -1.534  -1.111  1.00  0.00           H  
HETATM   75  H42 UNL     1      -3.593  -2.433  -0.382  1.00  0.00           H  
HETATM   76  H43 UNL     1      -2.095  -2.093   1.486  1.00  0.00           H  
HETATM   77  H44 UNL     1       0.059  -2.453   0.466  1.00  0.00           H  
HETATM   78  H45 UNL     1       0.344  -1.136   1.628  1.00  0.00           H  
HETATM   79  H46 UNL     1      -1.278  -0.969  -1.986  1.00  0.00           H  
HETATM   80  H47 UNL     1       0.373  -0.779  -2.603  1.00  0.00           H  
HETATM   81  H48 UNL     1      -0.060  -2.289  -1.683  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    7   42
CONECT    6   43
CONECT    7    8    9   10
CONECT    8   44   45   46
CONECT    9   47   48   49
CONECT   10   50
CONECT   11   12   32   51
CONECT   12   13   52   53
CONECT   13   14   54   55
CONECT   14   15   16   32
CONECT   15   56   57   58
CONECT   16   17   17   29
CONECT   17   18   59
CONECT   18   19   60   61
CONECT   19   20   27   62
CONECT   20   21   22   23
CONECT   21   63   64   65
CONECT   22   66   67   68
CONECT   23   24   24   25
CONECT   25   26   69   70
CONECT   26   27   71   72
CONECT   27   28   29
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

HMDB0033020
     RDKit          3D
Ganodermanondiol
 81 84  0  0  0  0  0  0  0  0999 V2000
    2.6769   -2.4494   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6094   -1.2399   -1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0172   -0.8031   -1.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7647   -0.4445   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1736   -0.0141   -0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8804   -1.0216   -1.0077 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9542    0.4297    0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2517    1.0670    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737   -0.6601    1.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2158    1.4417    1.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6912   -0.1771   -0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6558    1.0344   -1.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229    1.4870   -1.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4143    0.7917   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    1.5199    0.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8580    0.6066   -0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6519    1.2980   -1.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1319    1.0126   -1.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5472    0.7815    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9968    0.9399    0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8937    0.0755   -0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3591    2.3990    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2205    0.7062    1.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8506    1.4975    2.4381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6538   -0.5180    2.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1847   -0.6975    2.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9455   -0.4867    0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4386   -1.7175   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4686   -0.4254    0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6523   -1.3127    0.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875   -1.3668    0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498   -0.5626   -0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2043   -1.2102   -1.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121   -2.8928   -0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3505   -2.2452    0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -3.2761   -0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089   -1.6138   -1.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1044   -0.0115   -2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5424   -1.6885   -1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884    0.4159    0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8035   -1.2788    0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496    0.8619   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6307   -1.0974   -1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2630    1.1901   -0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1169    0.4292    0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4347    2.0441    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5476   -1.5787    1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1891   -0.3450    2.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4435   -0.8787    2.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4390    2.3126    1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092    0.1635    0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2395    1.8799   -1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476    0.8563   -2.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679    1.1527   -2.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1142    2.5837   -1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5729    2.3452    0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709    2.0373    1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2024    0.8949    1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1862    2.0489   -1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6656    1.9206   -1.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3783    0.1943   -2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0302    1.6088    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0248   -0.9438   -0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9226    0.5396   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6177    0.1114   -1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2217    2.7045    0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5087    3.0490    0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6108    2.5234   -1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2229   -1.4033    2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7341   -0.5226    3.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5375   -0.1108    2.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9683   -1.7843    2.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1425   -2.3154    0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9322   -1.5338   -1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5927   -2.4335   -0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0952   -2.0933    1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0589   -2.4532    0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3435   -1.1364    1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777   -0.9685   -1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3731   -0.7790   -2.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0603   -2.2894   -1.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 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
 20 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 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
 27 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
  6 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 15 56  1  0
 15 57  1  0
 15 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 21 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 22 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  0
 26 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
24,25-Dihydroxylanost-7,9(11)-dien-3-one	HMDB

Chemical Formula

C₃₀H₄₈O₃

Average Molecular Weight

456.7003

Monoisotopic Molecular Weight

456.360345402

IUPAC Name

14-(5,6-dihydroxy-6-methylheptan-2-yl)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-5-one

Traditional Name

14-(5,6-dihydroxy-6-methylheptan-2-yl)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-5-one

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C30H48O3/c1-19(9-12-25(32)27(4,5)33)20-13-17-30(8)22-10-11-23-26(2,3)24(31)15-16-28(23,6)21(22)14-18-29(20,30)7/h10,14,19-20,23,25,32-33H,9,11-13,15-18H2,1-8H3

InChI Key

AAJIHHYEPHRIET-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
25-hydroxysteroid
Dihydroxy bile acid, alcohol, or derivatives
24-hydroxysteroid
Cholane-skeleton
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
3-oxo-delta-7-steroid
3-oxosteroid
Oxosteroid
Delta-7-steroid
Steroid
Tertiary alcohol
1,2-diol
Cyclic ketone
Secondary alcohol
Ketone
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
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: HMDB0033020)

Source

Endogenous

Endogenous (HMDB: HMDB0033020)

Plant

Plant (HMDB: HMDB0033020)

Animal

Animal (HMDB: HMDB0033020)

Exogenous

Food

Food (HMDB: HMDB0033020)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0033020)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0033020)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0033020)

Lipid metabolism pathway (HMDB: HMDB0033020)

Cellular process

Cell signaling (HMDB: HMDB0033020)

Biochemical process

Lipid transport (HMDB: HMDB0033020)

Role

Biological role

Energy source (HMDB: HMDB0033020)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033020)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	182 - 183 °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	0.0018 g/L	ALOGPS
logP	6.84	ALOGPS
logP	5.77	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	13.85	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	137.19 m³·mol⁻¹	ChemAxon
Polarizability	55.08 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	205.609	31661259
DarkChem	[M-H]-	204.648	31661259
DeepCCS	[M-2H]-	245.022	30932474
DeepCCS	[M+Na]+	220.25	30932474
AllCCS	[M+H]+	215.9	32859911
AllCCS	[M+H-H2O]+	214.1	32859911
AllCCS	[M+NH4]+	217.5	32859911
AllCCS	[M+Na]+	218.0	32859911
AllCCS	[M-H]-	215.9	32859911
AllCCS	[M+Na-2H]-	218.3	32859911
AllCCS	[M+HCOO]-	221.2	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. Predicted by Afia on May 17, 2022.	9.23 minutes	32390414
Predicted by Siyang on May 30, 2022	22.4747 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.1 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3370.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	522.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	275.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	200.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	519.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1081.9 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	1077.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	98.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1780.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	656.2 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	1874.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	680.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	537.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	284.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	700.2 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	9.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ganodermanondiol	CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	4343.9	Standard polar	33892256
Ganodermanondiol	CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	3520.1	Standard non polar	33892256
Ganodermanondiol	CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	3710.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ganodermanondiol,1TMS,isomer #1	CC(CCC(O[Si](C)(C)C)C(C)(C)O)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	3670.7	Semi standard non polar	33892256
Ganodermanondiol,1TMS,isomer #2	CC(CCC(O)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	3713.7	Semi standard non polar	33892256
Ganodermanondiol,1TMS,isomer #3	CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C)=CCC4(C)C3=CCC12C	3621.9	Semi standard non polar	33892256
Ganodermanondiol,2TMS,isomer #1	CC(CCC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	3743.1	Semi standard non polar	33892256
Ganodermanondiol,2TMS,isomer #2	CC(CCC(O[Si](C)(C)C)C(C)(C)O)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C)=CCC4(C)C3=CCC12C	3578.1	Semi standard non polar	33892256
Ganodermanondiol,2TMS,isomer #3	CC(CCC(O)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C)=CCC4(C)C3=CCC12C	3630.1	Semi standard non polar	33892256
Ganodermanondiol,3TMS,isomer #1	CC(CCC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C)=CCC4(C)C3=CCC12C	3678.5	Semi standard non polar	33892256
Ganodermanondiol,3TMS,isomer #1	CC(CCC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C)=CCC4(C)C3=CCC12C	3508.7	Standard non polar	33892256
Ganodermanondiol,1TBDMS,isomer #1	CC(CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	3902.7	Semi standard non polar	33892256
Ganodermanondiol,1TBDMS,isomer #2	CC(CCC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	3931.2	Semi standard non polar	33892256
Ganodermanondiol,1TBDMS,isomer #3	CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3=CCC12C	3844.4	Semi standard non polar	33892256
Ganodermanondiol,2TBDMS,isomer #1	CC(CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	4192.2	Semi standard non polar	33892256
Ganodermanondiol,2TBDMS,isomer #2	CC(CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3=CCC12C	4042.2	Semi standard non polar	33892256
Ganodermanondiol,2TBDMS,isomer #3	CC(CCC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3=CCC12C	4082.4	Semi standard non polar	33892256
Ganodermanondiol,3TBDMS,isomer #1	CC(CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3=CCC12C	4358.3	Semi standard non polar	33892256
Ganodermanondiol,3TBDMS,isomer #1	CC(CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3=CCC12C	4079.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ganodermanondiol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-8016900000-f8d08c9e25255a824946	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganodermanondiol GC-MS (2 TMS) - 70eV, Positive	splash10-000i-1110190000-9452be15906c5d60b632	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganodermanondiol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganodermanondiol 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 - Ganodermanondiol 10V, Positive-QTOF	splash10-0a4r-0002900000-4d5a26c1ca02ba01ad35	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganodermanondiol 20V, Positive-QTOF	splash10-0079-4219800000-6544d65bfd201da8703c	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganodermanondiol 40V, Positive-QTOF	splash10-01bl-4259200000-3d29d49660d18ad4a6e0	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganodermanondiol 10V, Negative-QTOF	splash10-0a4i-0001900000-9a2d636884c97c567c60	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganodermanondiol 20V, Negative-QTOF	splash10-0a4s-1005900000-0c9810edf750c8d2d8a2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganodermanondiol 40V, Negative-QTOF	splash10-0079-9002200000-e17714b68f17d47b4443	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganodermanondiol 10V, Positive-QTOF	splash10-05i9-0401900000-290eca7768a40956d68b	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganodermanondiol 20V, Positive-QTOF	splash10-056r-9625400000-cd28d269ee19a6de2e45	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganodermanondiol 40V, Positive-QTOF	splash10-01oy-9787000000-17b22a83ebd9b2178706	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganodermanondiol 10V, Negative-QTOF	splash10-0a4i-0000900000-7f0d57c855a523ed6aae	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganodermanondiol 20V, Negative-QTOF	splash10-0a4r-2004900000-3aa8e540b5fa87b97641	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganodermanondiol 40V, Negative-QTOF	splash10-0fvi-1008900000-ea0063e9c8b984ac4c79	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

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

FDB011012

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75227415

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 Ganodermanondiol (HMDB0033020)

MOL for HMDB0033020 (Ganodermanondiol)

3D MOL for HMDB0033020 (Ganodermanondiol)

3D SDF for HMDB0033020 (Ganodermanondiol)

3D-SDF for HMDB0033020 (Ganodermanondiol)

PDB for HMDB0033020 (Ganodermanondiol)

3D PDB for HMDB0033020 (Ganodermanondiol)

SMILES for HMDB0033020 (Ganodermanondiol)

INCHI for HMDB0033020 (Ganodermanondiol)

Structure for HMDB0033020 (Ganodermanondiol)

3D Structure for HMDB0033020 (Ganodermanondiol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra