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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:02:37 UTC

Update Date

2022-03-07 02:55:53 UTC

HMDB ID

HMDB0038707

Secondary Accession Numbers

HMDB38707

Metabolite Identification

Common Name

Ganoderiol F

Description

Ganoderiol F 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 Ganoderiol F.

Structure

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


  Mrv0541 05061310352D          

 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
    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
    1.8794    0.9189    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
    1.0622    0.8060    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
    6.7188   -2.0864    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
    5.8779    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3142   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5021   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2614    1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2030    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1582   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8142   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7678    1.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4067   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 11 10  1  0  0  0  0
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 27 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28  4  1  0  0  0  0
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 29  5  1  0  0  0  0
 29 17  1  0  0  0  0
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 30 29  1  0  0  0  0
 31 18  1  0  0  0  0
 32 19  1  0  0  0  0
 33 26  2  0  0  0  0
M  END

HMDB0038707
     RDKit          3D
Ganoderiol F
 79 82  0  0  0  0  0  0  0  0999 V2000
    3.1842   -0.3594   -1.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061310352D          

 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
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 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  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038707

> <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/C30H46O3/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/h9-10,13,20,22,25,31-32H,7-8,11-12,14-19H2,1-6H3

> <INCHI_KEY>
JVGJXXNUVVQEIG-UHFFFAOYSA-N

> <FORMULA>
C30H46O3

> <MOLECULAR_WEIGHT>
454.6844

> <EXACT_MASS>
454.344695338

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
54.53481228789551

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-[7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-5-one

> <ALOGPS_LOGP>
6.32

> <JCHEM_LOGP>
5.3467362566666665

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.486131257013376

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.796174906806296

> <JCHEM_PKA_STRONGEST_BASIC>
-2.756279823698364

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
138.38839999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-[7-hydroxy-6-(hydroxymethyl)hept-5-en-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

$$$$

HMDB0038707
     RDKit          3D
Ganoderiol F
 79 82  0  0  0  0  0  0  0  0999 V2000
    3.1842   -0.3594   -1.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8428    0.1626    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346    0.1178    0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2306    0.9047    0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9402    0.6819   -0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1467    0.1659   -0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0303   -0.2960    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2334    0.4505    0.2183 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6895    0.0275   -2.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8582    0.7793   -2.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7163   -0.5313    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5433    0.1619    2.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    0.1009    2.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340   -0.7672    1.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3853   -2.2317    1.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9376   -0.4525    0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9024   -0.8648    1.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3333   -0.6118    1.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6765   -0.4769    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0922   -0.0294   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7155   -0.2229   -1.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9394   -0.9042    0.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1982    1.3921    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2157    1.8884    0.7654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0186    2.2640    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0749    1.7641   -0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7041    0.3079   -0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6255   -0.2820   -2.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3153    0.2869   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749    0.9727   -0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044    0.9570   -0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3881   -0.4236    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0573   -1.4663   -0.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2437    0.4735   -2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1669   -0.8861   -1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897   -1.0258   -1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5215    1.2475   -0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3487   -0.9616    1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7386    0.4428    1.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463    2.0039    0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9536    0.7660    1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4247    1.0161   -1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3804   -1.3524    0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6577   -0.1871    1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9101    0.0224   -0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9593   -1.0187   -2.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9878    0.4177   -2.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7070    1.7490   -2.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9871   -1.5664    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559    1.2230    2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1274   -0.3562    2.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725   -0.4566    3.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4140    1.0818    2.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761   -2.2867    2.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3666   -2.7248    1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623   -2.7753    1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6316   -1.4167    2.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9022   -1.4498    1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5961    0.3058    2.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6509   -1.5335   -0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7440   -1.3051   -1.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8062    0.0452   -1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3365    0.4388   -2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8140   -0.6299    1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0077   -0.8790    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5824   -1.9569    0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4992    2.4978    1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4113    3.2517   -0.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5224    1.9826   -1.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1700    2.4396   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6603    0.5074   -2.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6733   -0.8287   -2.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4311   -1.0499   -2.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5547    1.5634   -1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144    1.6284    0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301    1.4130   -1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0010   -1.8519   -0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6718   -2.3842   -0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254   -1.0345   -1.9567 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
 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
  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
 22 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 28 71  1  0
 28 72  1  0
 28 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  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    HMDB0038707
HETATM    1  C1  UNL     1       3.184  -0.359  -1.322  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.843   0.163   0.017  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.035   0.118   0.917  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.231   0.905   0.582  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.940   0.682  -0.662  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.147   0.166  -0.819  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.030  -0.296   0.259  1.00  0.00           C  
HETATM    8  O1  UNL     1       9.233   0.450   0.218  1.00  0.00           O  
HETATM    9  C8  UNL     1       7.689   0.027  -2.226  1.00  0.00           C  
HETATM   10  O2  UNL     1       8.858   0.779  -2.298  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.716  -0.531   0.736  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.543   0.162   2.082  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.057   0.101   2.359  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.534  -0.767   1.297  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.385  -2.232   1.697  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.938  -0.453   0.953  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.902  -0.865   1.753  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.333  -0.612   1.513  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.677  -0.477   0.051  1.00  0.00           C  
HETATM   20  C18 UNL     1      -6.092  -0.029  -0.040  1.00  0.00           C  
HETATM   21  C19 UNL     1      -6.715  -0.223  -1.403  1.00  0.00           C  
HETATM   22  C20 UNL     1      -6.939  -0.904   0.895  1.00  0.00           C  
HETATM   23  C21 UNL     1      -6.198   1.392   0.322  1.00  0.00           C  
HETATM   24  O3  UNL     1      -7.216   1.888   0.765  1.00  0.00           O  
HETATM   25  C22 UNL     1      -5.019   2.264   0.141  1.00  0.00           C  
HETATM   26  C23 UNL     1      -4.075   1.764  -0.912  1.00  0.00           C  
HETATM   27  C24 UNL     1      -3.704   0.308  -0.742  1.00  0.00           C  
HETATM   28  C25 UNL     1      -3.626  -0.282  -2.157  1.00  0.00           C  
HETATM   29  C26 UNL     1      -2.315   0.287  -0.219  1.00  0.00           C  
HETATM   30  C27 UNL     1      -1.375   0.973  -0.840  1.00  0.00           C  
HETATM   31  C28 UNL     1       0.004   0.957  -0.320  1.00  0.00           C  
HETATM   32  C29 UNL     1       0.388  -0.424   0.113  1.00  0.00           C  
HETATM   33  C30 UNL     1       0.057  -1.466  -0.934  1.00  0.00           C  
HETATM   34  H1  UNL     1       3.244   0.474  -2.047  1.00  0.00           H  
HETATM   35  H2  UNL     1       4.167  -0.886  -1.340  1.00  0.00           H  
HETATM   36  H3  UNL     1       2.390  -1.026  -1.756  1.00  0.00           H  
HETATM   37  H4  UNL     1       2.521   1.247  -0.075  1.00  0.00           H  
HETATM   38  H5  UNL     1       4.349  -0.962   1.103  1.00  0.00           H  
HETATM   39  H6  UNL     1       3.739   0.443   1.975  1.00  0.00           H  
HETATM   40  H7  UNL     1       4.946   2.004   0.709  1.00  0.00           H  
HETATM   41  H8  UNL     1       5.954   0.766   1.433  1.00  0.00           H  
HETATM   42  H9  UNL     1       5.425   1.016  -1.585  1.00  0.00           H  
HETATM   43  H10 UNL     1       8.380  -1.352   0.056  1.00  0.00           H  
HETATM   44  H11 UNL     1       7.658  -0.187   1.282  1.00  0.00           H  
HETATM   45  H12 UNL     1       9.910   0.022  -0.352  1.00  0.00           H  
HETATM   46  H13 UNL     1       7.959  -1.019  -2.427  1.00  0.00           H  
HETATM   47  H14 UNL     1       6.988   0.418  -2.964  1.00  0.00           H  
HETATM   48  H15 UNL     1       8.707   1.749  -2.148  1.00  0.00           H  
HETATM   49  H16 UNL     1       1.987  -1.566   0.920  1.00  0.00           H  
HETATM   50  H17 UNL     1       1.856   1.223   2.034  1.00  0.00           H  
HETATM   51  H18 UNL     1       2.127  -0.356   2.874  1.00  0.00           H  
HETATM   52  H19 UNL     1      -0.073  -0.457   3.330  1.00  0.00           H  
HETATM   53  H20 UNL     1      -0.414   1.082   2.482  1.00  0.00           H  
HETATM   54  H21 UNL     1      -0.176  -2.287   2.796  1.00  0.00           H  
HETATM   55  H22 UNL     1      -1.367  -2.725   1.512  1.00  0.00           H  
HETATM   56  H23 UNL     1       0.362  -2.775   1.120  1.00  0.00           H  
HETATM   57  H24 UNL     1      -2.632  -1.417   2.633  1.00  0.00           H  
HETATM   58  H25 UNL     1      -4.902  -1.450   1.965  1.00  0.00           H  
HETATM   59  H26 UNL     1      -4.596   0.306   2.083  1.00  0.00           H  
HETATM   60  H27 UNL     1      -4.651  -1.534  -0.355  1.00  0.00           H  
HETATM   61  H28 UNL     1      -6.744  -1.305  -1.702  1.00  0.00           H  
HETATM   62  H29 UNL     1      -7.806   0.045  -1.266  1.00  0.00           H  
HETATM   63  H30 UNL     1      -6.336   0.439  -2.174  1.00  0.00           H  
HETATM   64  H31 UNL     1      -6.814  -0.630   1.941  1.00  0.00           H  
HETATM   65  H32 UNL     1      -8.008  -0.879   0.610  1.00  0.00           H  
HETATM   66  H33 UNL     1      -6.582  -1.957   0.782  1.00  0.00           H  
HETATM   67  H34 UNL     1      -4.499   2.498   1.092  1.00  0.00           H  
HETATM   68  H35 UNL     1      -5.411   3.252  -0.229  1.00  0.00           H  
HETATM   69  H36 UNL     1      -4.522   1.983  -1.904  1.00  0.00           H  
HETATM   70  H37 UNL     1      -3.170   2.440  -0.859  1.00  0.00           H  
HETATM   71  H38 UNL     1      -3.660   0.507  -2.933  1.00  0.00           H  
HETATM   72  H39 UNL     1      -2.673  -0.829  -2.317  1.00  0.00           H  
HETATM   73  H40 UNL     1      -4.431  -1.050  -2.292  1.00  0.00           H  
HETATM   74  H41 UNL     1      -1.555   1.563  -1.735  1.00  0.00           H  
HETATM   75  H42 UNL     1       0.014   1.628   0.574  1.00  0.00           H  
HETATM   76  H43 UNL     1       0.730   1.413  -1.022  1.00  0.00           H  
HETATM   77  H44 UNL     1      -1.001  -1.852  -0.795  1.00  0.00           H  
HETATM   78  H45 UNL     1       0.672  -2.384  -0.850  1.00  0.00           H  
HETATM   79  H46 UNL     1       0.025  -1.035  -1.957  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   27   60
CONECT   20   21   22   23
CONECT   21   61   62   63
CONECT   22   64   65   66
CONECT   23   24   24   25
CONECT   25   26   67   68
CONECT   26   27   69   70
CONECT   27   28   29
CONECT   28   71   72   73
CONECT   29   30   30
CONECT   30   31   74
CONECT   31   32   75   76
CONECT   32   33
CONECT   33   77   78   79
END

HMDB0038707
     RDKit          3D
Ganoderiol F
 79 82  0  0  0  0  0  0  0  0999 V2000
    3.1842   -0.3594   -1.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8428    0.1626    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346    0.1178    0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2306    0.9047    0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9402    0.6819   -0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1467    0.1659   -0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0303   -0.2960    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2334    0.4505    0.2183 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6895    0.0275   -2.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8582    0.7793   -2.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7163   -0.5313    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5433    0.1619    2.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    0.1009    2.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340   -0.7672    1.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3853   -2.2317    1.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9376   -0.4525    0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9024   -0.8648    1.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3333   -0.6118    1.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6765   -0.4769    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0922   -0.0294   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7155   -0.2229   -1.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9394   -0.9042    0.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1982    1.3921    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2157    1.8884    0.7654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0186    2.2640    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0749    1.7641   -0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7041    0.3079   -0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6255   -0.2820   -2.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3153    0.2869   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749    0.9727   -0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044    0.9570   -0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3881   -0.4236    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0573   -1.4663   -0.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2437    0.4735   -2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1669   -0.8861   -1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897   -1.0258   -1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5215    1.2475   -0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3487   -0.9616    1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7386    0.4428    1.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463    2.0039    0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9536    0.7660    1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4247    1.0161   -1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3804   -1.3524    0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6577   -0.1871    1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9101    0.0224   -0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9593   -1.0187   -2.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9878    0.4177   -2.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7070    1.7490   -2.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9871   -1.5664    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559    1.2230    2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1274   -0.3562    2.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725   -0.4566    3.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4140    1.0818    2.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761   -2.2867    2.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3666   -2.7248    1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623   -2.7753    1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6316   -1.4167    2.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9022   -1.4498    1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5961    0.3058    2.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6509   -1.5335   -0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7440   -1.3051   -1.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8062    0.0452   -1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3365    0.4388   -2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8140   -0.6299    1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0077   -0.8790    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5824   -1.9569    0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4992    2.4978    1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4113    3.2517   -0.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5224    1.9826   -1.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1700    2.4396   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6603    0.5074   -2.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6733   -0.8287   -2.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4311   -1.0499   -2.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5547    1.5634   -1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144    1.6284    0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301    1.4130   -1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0010   -1.8519   -0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6718   -2.3842   -0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254   -1.0345   -1.9567 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
 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
  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
 22 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 28 71  1  0
 28 72  1  0
 28 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
26,27-Dihydroxylanosta-7,9(11),24-trien-3-one	HMDB

Chemical Formula

C₃₀H₄₆O₃

Average Molecular Weight

454.6844

Monoisotopic Molecular Weight

454.344695338

IUPAC Name

14-[7-hydroxy-6-(hydroxymethyl)hept-5-en-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-[7-hydroxy-6-(hydroxymethyl)hept-5-en-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

114567-47-4

SMILES

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

InChI Identifier

InChI=1S/C30H46O3/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/h9-10,13,20,22,25,31-32H,7-8,11-12,14-19H2,1-6H3

InChI Key

JVGJXXNUVVQEIG-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
Hydroxy bile acid, alcohol, or derivatives
Monohydroxy bile acid, alcohol, or derivatives
Cholane-skeleton
Bile acid, alcohol, or derivatives
3-oxo-delta-7-steroid
3-oxosteroid
Oxosteroid
Delta-7-steroid
Steroid
Fatty alcohol
Fatty acyl
Ketone
Cyclic ketone
Organooxygen compound
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Primary alcohol
Organic oxide
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: HMDB0038707)

Source

Endogenous

Endogenous (HMDB: HMDB0038707)

Plant

Plant (HMDB: HMDB0038707)

Animal

Animal (HMDB: HMDB0038707)

Exogenous

Food

Food (HMDB: HMDB0038707)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0038707)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0038707)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0038707)

Lipid metabolism pathway (HMDB: HMDB0038707)

Cellular process

Cell signaling (HMDB: HMDB0038707)

Biochemical process

Lipid transport (HMDB: HMDB0038707)

Role

Biological role

Energy source (HMDB: HMDB0038707)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038707)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	116 - 120 °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	0.0021 g/L	ALOGPS
logP	6.32	ALOGPS
logP	5.35	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	14.8	ChemAxon
pKa (Strongest Basic)	-2.8	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	6	ChemAxon
Refractivity	138.39 m³·mol⁻¹	ChemAxon
Polarizability	54.53 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	207.788	31661259
DarkChem	[M-H]-	203.953	31661259
DeepCCS	[M-2H]-	246.028	30932474
DeepCCS	[M+Na]+	221.512	30932474
AllCCS	[M+H]+	213.8	32859911
AllCCS	[M+H-H2O]+	212.0	32859911
AllCCS	[M+NH4]+	215.5	32859911
AllCCS	[M+Na]+	216.0	32859911
AllCCS	[M-H]-	215.0	32859911
AllCCS	[M+Na-2H]-	217.3	32859911
AllCCS	[M+HCOO]-	219.9	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.	9.17 minutes	32390414
Predicted by Siyang on May 30, 2022	20.8388 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.34 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	40.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3195.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	415.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	256.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	192.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	534.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	914.7 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	903.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	102.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1729.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	632.4 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	1849.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	625.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	514.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	271.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	509.2 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	8.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ganoderiol F	CC(CCC=C(CO)CO)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	3563.2	Standard polar	33892256
Ganoderiol F	CC(CCC=C(CO)CO)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	3688.4	Standard non polar	33892256
Ganoderiol F	CC(CCC=C(CO)CO)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	3961.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ganoderiol F,1TMS,isomer #1	CC(CCC=C(CO)CO[Si](C)(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	3814.3	Semi standard non polar	33892256
Ganoderiol F,1TMS,isomer #2	CC(CCC=C(CO)CO)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C)=CCC4(C)C3=CCC12C	3735.5	Semi standard non polar	33892256
Ganoderiol F,2TMS,isomer #1	CC(CCC=C(CO[Si](C)(C)C)CO[Si](C)(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	3805.4	Semi standard non polar	33892256
Ganoderiol F,2TMS,isomer #2	CC(CCC=C(CO)CO[Si](C)(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C)=CCC4(C)C3=CCC12C	3717.1	Semi standard non polar	33892256
Ganoderiol F,3TMS,isomer #1	CC(CCC=C(CO[Si](C)(C)C)CO[Si](C)(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C)=CCC4(C)C3=CCC12C	3710.2	Semi standard non polar	33892256
Ganoderiol F,3TMS,isomer #1	CC(CCC=C(CO[Si](C)(C)C)CO[Si](C)(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C)=CCC4(C)C3=CCC12C	3585.7	Standard non polar	33892256
Ganoderiol F,1TBDMS,isomer #1	CC(CCC=C(CO)CO[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	4052.6	Semi standard non polar	33892256
Ganoderiol F,1TBDMS,isomer #2	CC(CCC=C(CO)CO)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3=CCC12C	3968.6	Semi standard non polar	33892256
Ganoderiol F,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)(C)C(=O)CCC4(C)C3=CCC12C	4280.2	Semi standard non polar	33892256
Ganoderiol F,2TBDMS,isomer #2	CC(CCC=C(CO)CO[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	4199.9	Semi standard non polar	33892256
Ganoderiol F,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)(C)C(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3=CCC12C	4405.4	Semi standard non polar	33892256
Ganoderiol F,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)(C)C(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3=CCC12C	4140.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderiol F GC-MS (Non-derivatized) - 70eV, Positive	splash10-002r-0127900000-d0a771cf3de7fe88168e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderiol F GC-MS (2 TMS) - 70eV, Positive	splash10-0089-1021190000-342defd23ecd00b8c050	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderiol F GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderiol F 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 - Ganoderiol F 10V, Positive-QTOF	splash10-0a4r-0001900000-a68d1bc8610d3b3c97be	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol F 20V, Positive-QTOF	splash10-0170-2109600000-9b800c36faf6c95d7509	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol F 40V, Positive-QTOF	splash10-029i-2239100000-10e095ce652c744dbad7	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol F 10V, Negative-QTOF	splash10-0udi-0000900000-2c417ec02ae3a11aed05	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol F 20V, Negative-QTOF	splash10-0fk9-0001900000-bb3bb549f293aa384d66	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol F 40V, Negative-QTOF	splash10-0a4i-3003900000-0fc96f3945563c93a57f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol F 10V, Positive-QTOF	splash10-0bt9-2901100000-56c70c9453413ede99d3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol F 20V, Positive-QTOF	splash10-0730-2439500000-31aab69965d2a41382d2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol F 40V, Positive-QTOF	splash10-0btc-9686000000-aeb19392f83e7660bcc8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol F 10V, Negative-QTOF	splash10-014i-0000900000-b61c9c3d850eaeb22bb0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol F 20V, Negative-QTOF	splash10-0a4i-0000900000-d6dbddac8afe2a4b4b68	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol F 40V, Negative-QTOF	splash10-0pbc-0106900000-dad4aa96eeba46456aba	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB018115

KNApSAcK ID

C00023862

Chemspider ID

413674

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

471008

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1870701

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 Ganoderiol F (HMDB0038707)

MOL for HMDB0038707 (Ganoderiol F)

3D MOL for HMDB0038707 (Ganoderiol F)

3D SDF for HMDB0038707 (Ganoderiol F)

3D-SDF for HMDB0038707 (Ganoderiol F)

PDB for HMDB0038707 (Ganoderiol F)

3D PDB for HMDB0038707 (Ganoderiol F)

SMILES for HMDB0038707 (Ganoderiol F)

INCHI for HMDB0038707 (Ganoderiol F)

Structure for HMDB0038707 (Ganoderiol F)

3D Structure for HMDB0038707 (Ganoderiol F)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra