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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:31:42 UTC

Update Date

2022-03-07 02:55:41 UTC

HMDB ID

HMDB0038243

Secondary Accession Numbers

HMDB38243

Metabolite Identification

Common Name

Panaxadiol

Description

Panaxadiol, also known as ginsengenin II or panaxol, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Panaxadiol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 05061310192D          

 33 37  0  0  0  0            999 V2000
   -0.6986    3.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3109    3.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6353   -1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6328   -0.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300    0.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890    2.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004    1.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0596    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6421    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8066    2.4031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 32 23  1  0  0  0  0
 33 25  1  0  0  0  0
 33 30  1  0  0  0  0
M  END

HMDB0038243
     RDKit          3D
Panaxadiol
 85 89  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061310192D          

 33 37  0  0  0  0            999 V2000
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 22 18  1  0  0  0  0
 23 12  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25 13  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 21  1  0  0  0  0
 26 23  1  0  0  0  0
 27  5  1  0  0  0  0
 27 15  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28  6  1  0  0  0  0
 28 17  1  0  0  0  0
 28 22  1  0  0  0  0
 29  7  1  0  0  0  0
 29 16  1  0  0  0  0
 29 24  1  0  0  0  0
 29 28  1  0  0  0  0
 30  8  1  0  0  0  0
 30 14  1  0  0  0  0
 30 19  1  0  0  0  0
 31 20  1  0  0  0  0
 32 23  1  0  0  0  0
 33 25  1  0  0  0  0
 33 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038243

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC(C1C(O)CC1C3(C)CCC(O)C(C)(C)C3CCC21C)C1(C)CCCC(C)(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C30H52O3/c1-25(2)13-9-14-30(8,33-25)19-10-16-29(7)24(19)20(31)18-22-27(5)15-12-23(32)26(3,4)21(27)11-17-28(22,29)6/h19-24,31-32H,9-18H2,1-8H3

> <INCHI_KEY>
PVLHOJXLNBFHDX-UHFFFAOYSA-N

> <FORMULA>
C30H52O3

> <MOLECULAR_WEIGHT>
460.7321

> <EXACT_MASS>
460.39164553

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
56.20143078096016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6,6,10,11-pentamethyl-14-(2,6,6-trimethyloxan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,16-diol

> <ALOGPS_LOGP>
5.49

> <JCHEM_LOGP>
5.628106173666667

> <ALOGPS_LOGS>
-6.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.489433387216867

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.908312090145593

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8349369833465413

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
134.71189999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.44e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,6,10,11-pentamethyl-14-(2,6,6-trimethyloxan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,16-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038243
     RDKit          3D
Panaxadiol
 85 89  0  0  0  0  0  0  0  0999 V2000
    4.5412    1.6879    2.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0129    0.8835    0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2043    1.6486    0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4823   -0.4248    1.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4628   -1.5512    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -1.4869   -0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8612   -0.1140   -0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8747    0.1098   -1.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5218   -0.1818   -1.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0581    1.0723   -2.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1120   -1.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2234   -0.2866   -1.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4641   -1.1193   -2.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3584   -0.5017   -0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0970    0.4398    0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413   -0.0317    1.6905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2652    0.6983    1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4073    0.4706    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7411    0.4646    0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5550    0.4386    2.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4260    1.8236    0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8010    1.9247    1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6263    0.8522    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6908    1.1513   -1.0056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0866   -0.4949    0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9367   -1.4603   -0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4362   -0.8362    2.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6134   -0.6822    0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4962   -1.1072   -1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1935   -0.9308   -1.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0406   -0.6404   -0.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462   -1.9744   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0197    0.8933    0.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9403    2.5524    1.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0570    1.0147    2.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4773    2.0436    2.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5540    2.4478    1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0608    0.9550    0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9665    2.1523   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9296   -0.7521    2.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5471   -0.2943    1.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3686   -1.5855   -0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4660   -2.5158    1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2419   -2.1526   -1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3793   -1.8603    0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6437   -0.6754   -2.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8020    1.1061   -2.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9168   -0.0167   -1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5666   -0.9854   -2.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5487    1.9717   -1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3012    1.1064   -3.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0843    1.3883   -2.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3826    1.8981   -1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8413   -2.1179   -2.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219   -0.5584   -3.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5219   -1.0996   -3.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4627   -1.5172   -0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355    1.4041    0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2381   -0.3472    2.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4857    0.0147    1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3483    1.7538    1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314    1.3677   -0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8865    1.2819    2.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5223    0.7262    2.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2884   -0.5389    2.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7486    2.5758    0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3943    2.0049   -0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2091    2.8983    0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9521    1.9999    2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6418    0.9217    0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5497    0.8953   -1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1331   -1.0900   -1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9611   -1.4566    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6071   -2.4971   -0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3350   -1.5223    2.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8135    0.0796    2.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -1.3730    2.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3484   -1.5168    1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8756   -2.1730   -1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2488   -0.5531   -1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2252   -0.2218   -2.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9652   -1.9335   -2.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889   -1.8461    0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606   -2.6348   -0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1089   -2.5713   -0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  7 33  1  0
 33  2  1  0
 14  9  1  0
 31 18  1  0
 31 12  1  0
 28 19  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 13 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 15 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 20 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  0
 22 69  1  0
 23 70  1  0
 24 71  1  0
 26 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  0
 27 76  1  0
 27 77  1  0
 28 78  1  0
 29 79  1  0
 29 80  1  0
 30 81  1  0
 30 82  1  0
 32 83  1  0
 32 84  1  0
 32 85  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      -1.304   5.629   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.580   6.236   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.519  -2.124   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.381  -1.452   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.487   2.489   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.509  -1.043   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.029   1.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.339   3.740   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.561   2.202   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.495   0.325   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.541  -1.585   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.519   1.947   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.033   3.668   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.945   1.878   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.003   2.218   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.770  -0.539   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.025  -1.314   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.971   2.761   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.923   1.804   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.455   3.032   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.533  -0.407   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.494   1.312   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.042   0.499   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.462   1.854   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   4.810   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.049  -0.678   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.010   1.041   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.502   0.135   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.985   0.406   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.978   3.020   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.932   4.480   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      13.558   0.228   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.506   4.486   0.000  0.00  0.00           O+0
CONECT    1   25                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7   29                                                            
CONECT    8   30                                                            
CONECT    9   13   14                                                       
CONECT   10   16   19                                                       
CONECT   11   17   21                                                       
CONECT   12   15   23                                                       
CONECT   13    9   25                                                       
CONECT   14    9   30                                                       
CONECT   15   12   27                                                       
CONECT   16   10   29                                                       
CONECT   17   11   28                                                       
CONECT   18   20   22                                                       
CONECT   19   10   24   30                                                  
CONECT   20   18   24   31                                                  
CONECT   21   11   26   27                                                  
CONECT   22   18   27   28                                                  
CONECT   23   12   26   32                                                  
CONECT   24   19   20   29                                                  
CONECT   25    1    2   13   33                                             
CONECT   26    3    4   21   23                                             
CONECT   27    5   15   21   22                                             
CONECT   28    6   17   22   29                                             
CONECT   29    7   16   24   28                                             
CONECT   30    8   14   19   33                                             
CONECT   31   20                                                            
CONECT   32   23                                                            
CONECT   33   25   30                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

COMPND    HMDB0038243
HETATM    1  C1  UNL     1       4.541   1.688   2.211  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.013   0.883   0.986  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.204   1.649   0.429  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.482  -0.425   1.522  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.463  -1.551   0.538  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.178  -1.487  -0.229  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.861  -0.114  -0.782  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.875   0.110  -1.917  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.522  -0.182  -1.430  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.058   1.072  -2.086  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.523   1.112  -1.908  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.223  -0.287  -1.551  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.464  -1.119  -2.809  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.358  -0.502  -0.527  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.097   0.440   0.575  1.00  0.00           C  
HETATM   16  O1  UNL     1       1.841  -0.032   1.691  1.00  0.00           O  
HETATM   17  C16 UNL     1      -0.265   0.698   1.018  1.00  0.00           C  
HETATM   18  C17 UNL     1      -1.407   0.471   0.069  1.00  0.00           C  
HETATM   19  C18 UNL     1      -2.741   0.465   0.733  1.00  0.00           C  
HETATM   20  C19 UNL     1      -2.555   0.439   2.262  1.00  0.00           C  
HETATM   21  C20 UNL     1      -3.426   1.824   0.523  1.00  0.00           C  
HETATM   22  C21 UNL     1      -4.801   1.925   1.011  1.00  0.00           C  
HETATM   23  C22 UNL     1      -5.626   0.852   0.348  1.00  0.00           C  
HETATM   24  O2  UNL     1      -5.691   1.151  -1.006  1.00  0.00           O  
HETATM   25  C23 UNL     1      -5.087  -0.495   0.647  1.00  0.00           C  
HETATM   26  C24 UNL     1      -5.937  -1.460  -0.196  1.00  0.00           C  
HETATM   27  C25 UNL     1      -5.436  -0.836   2.096  1.00  0.00           C  
HETATM   28  C26 UNL     1      -3.613  -0.682   0.363  1.00  0.00           C  
HETATM   29  C27 UNL     1      -3.496  -1.107  -1.068  1.00  0.00           C  
HETATM   30  C28 UNL     1      -2.194  -0.931  -1.748  1.00  0.00           C  
HETATM   31  C29 UNL     1      -1.041  -0.640  -0.848  1.00  0.00           C  
HETATM   32  C30 UNL     1      -0.746  -1.974  -0.142  1.00  0.00           C  
HETATM   33  O3  UNL     1       4.020   0.893   0.103  1.00  0.00           O  
HETATM   34  H1  UNL     1       3.940   2.552   1.932  1.00  0.00           H  
HETATM   35  H2  UNL     1       4.057   1.015   2.958  1.00  0.00           H  
HETATM   36  H3  UNL     1       5.477   2.044   2.705  1.00  0.00           H  
HETATM   37  H4  UNL     1       6.554   2.448   1.113  1.00  0.00           H  
HETATM   38  H5  UNL     1       7.061   0.955   0.312  1.00  0.00           H  
HETATM   39  H6  UNL     1       5.966   2.152  -0.531  1.00  0.00           H  
HETATM   40  H7  UNL     1       4.930  -0.752   2.428  1.00  0.00           H  
HETATM   41  H8  UNL     1       6.547  -0.294   1.857  1.00  0.00           H  
HETATM   42  H9  UNL     1       6.369  -1.585  -0.119  1.00  0.00           H  
HETATM   43  H10 UNL     1       5.466  -2.516   1.089  1.00  0.00           H  
HETATM   44  H11 UNL     1       4.242  -2.153  -1.137  1.00  0.00           H  
HETATM   45  H12 UNL     1       3.379  -1.860   0.412  1.00  0.00           H  
HETATM   46  H13 UNL     1       4.644  -0.675  -2.670  1.00  0.00           H  
HETATM   47  H14 UNL     1       4.802   1.106  -2.348  1.00  0.00           H  
HETATM   48  H15 UNL     1       5.917  -0.017  -1.558  1.00  0.00           H  
HETATM   49  H16 UNL     1       2.567  -0.985  -2.193  1.00  0.00           H  
HETATM   50  H17 UNL     1       2.549   1.972  -1.664  1.00  0.00           H  
HETATM   51  H18 UNL     1       2.301   1.106  -3.184  1.00  0.00           H  
HETATM   52  H19 UNL     1       0.084   1.388  -2.902  1.00  0.00           H  
HETATM   53  H20 UNL     1       0.383   1.898  -1.174  1.00  0.00           H  
HETATM   54  H21 UNL     1       0.841  -2.118  -2.610  1.00  0.00           H  
HETATM   55  H22 UNL     1       1.122  -0.558  -3.539  1.00  0.00           H  
HETATM   56  H23 UNL     1      -0.522  -1.100  -3.358  1.00  0.00           H  
HETATM   57  H24 UNL     1       1.463  -1.517  -0.184  1.00  0.00           H  
HETATM   58  H25 UNL     1       1.636   1.404   0.331  1.00  0.00           H  
HETATM   59  H26 UNL     1       1.238  -0.347   2.402  1.00  0.00           H  
HETATM   60  H27 UNL     1      -0.486   0.015   1.894  1.00  0.00           H  
HETATM   61  H28 UNL     1      -0.348   1.754   1.360  1.00  0.00           H  
HETATM   62  H29 UNL     1      -1.431   1.368  -0.625  1.00  0.00           H  
HETATM   63  H30 UNL     1      -1.887   1.282   2.598  1.00  0.00           H  
HETATM   64  H31 UNL     1      -3.522   0.726   2.772  1.00  0.00           H  
HETATM   65  H32 UNL     1      -2.288  -0.539   2.647  1.00  0.00           H  
HETATM   66  H33 UNL     1      -2.749   2.576   0.986  1.00  0.00           H  
HETATM   67  H34 UNL     1      -3.394   2.005  -0.562  1.00  0.00           H  
HETATM   68  H35 UNL     1      -5.209   2.898   0.600  1.00  0.00           H  
HETATM   69  H36 UNL     1      -4.952   2.000   2.094  1.00  0.00           H  
HETATM   70  H37 UNL     1      -6.642   0.922   0.749  1.00  0.00           H  
HETATM   71  H38 UNL     1      -6.550   0.895  -1.421  1.00  0.00           H  
HETATM   72  H39 UNL     1      -6.133  -1.090  -1.207  1.00  0.00           H  
HETATM   73  H40 UNL     1      -6.961  -1.457   0.297  1.00  0.00           H  
HETATM   74  H41 UNL     1      -5.607  -2.497  -0.106  1.00  0.00           H  
HETATM   75  H42 UNL     1      -6.335  -1.522   2.157  1.00  0.00           H  
HETATM   76  H43 UNL     1      -5.813   0.080   2.640  1.00  0.00           H  
HETATM   77  H44 UNL     1      -4.644  -1.373   2.615  1.00  0.00           H  
HETATM   78  H45 UNL     1      -3.348  -1.517   1.086  1.00  0.00           H  
HETATM   79  H46 UNL     1      -3.876  -2.173  -1.104  1.00  0.00           H  
HETATM   80  H47 UNL     1      -4.249  -0.553  -1.707  1.00  0.00           H  
HETATM   81  H48 UNL     1      -2.225  -0.222  -2.627  1.00  0.00           H  
HETATM   82  H49 UNL     1      -1.965  -1.934  -2.227  1.00  0.00           H  
HETATM   83  H50 UNL     1      -0.289  -1.846   0.835  1.00  0.00           H  
HETATM   84  H51 UNL     1      -1.661  -2.635  -0.122  1.00  0.00           H  
HETATM   85  H52 UNL     1      -0.109  -2.571  -0.867  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    4   33
CONECT    3   37   38   39
CONECT    4    5   40   41
CONECT    5    6   42   43
CONECT    6    7   44   45
CONECT    7    8    9   33
CONECT    8   46   47   48
CONECT    9   10   14   49
CONECT   10   11   50   51
CONECT   11   12   52   53
CONECT   12   13   14   31
CONECT   13   54   55   56
CONECT   14   15   57
CONECT   15   16   17   58
CONECT   16   59
CONECT   17   18   60   61
CONECT   18   19   31   62
CONECT   19   20   21   28
CONECT   20   63   64   65
CONECT   21   22   66   67
CONECT   22   23   68   69
CONECT   23   24   25   70
CONECT   24   71
CONECT   25   26   27   28
CONECT   26   72   73   74
CONECT   27   75   76   77
CONECT   28   29   78
CONECT   29   30   79   80
CONECT   30   31   81   82
CONECT   31   32
CONECT   32   83   84   85
END

HMDB0038243
     RDKit          3D
Panaxadiol
 85 89  0  0  0  0  0  0  0  0999 V2000
    4.5412    1.6879    2.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0129    0.8835    0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2043    1.6486    0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4823   -0.4248    1.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4628   -1.5512    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -1.4869   -0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8612   -0.1140   -0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8747    0.1098   -1.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5218   -0.1818   -1.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0581    1.0723   -2.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1120   -1.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2234   -0.2866   -1.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4641   -1.1193   -2.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3584   -0.5017   -0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0970    0.4398    0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413   -0.0317    1.6905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2652    0.6983    1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4073    0.4706    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7411    0.4646    0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5550    0.4386    2.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4260    1.8236    0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8010    1.9247    1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6263    0.8522    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6908    1.1513   -1.0056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0866   -0.4949    0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9367   -1.4603   -0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4362   -0.8362    2.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6134   -0.6822    0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4962   -1.1072   -1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1935   -0.9308   -1.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0406   -0.6404   -0.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462   -1.9744   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0197    0.8933    0.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9403    2.5524    1.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0570    1.0147    2.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4773    2.0436    2.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5540    2.4478    1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0608    0.9550    0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9665    2.1523   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9296   -0.7521    2.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5471   -0.2943    1.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3686   -1.5855   -0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4660   -2.5158    1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2419   -2.1526   -1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3793   -1.8603    0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6437   -0.6754   -2.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8020    1.1061   -2.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9168   -0.0167   -1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5666   -0.9854   -2.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5487    1.9717   -1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3012    1.1064   -3.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0843    1.3883   -2.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3826    1.8981   -1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8413   -2.1179   -2.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219   -0.5584   -3.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5219   -1.0996   -3.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4627   -1.5172   -0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355    1.4041    0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2381   -0.3472    2.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4857    0.0147    1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3483    1.7538    1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314    1.3677   -0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8865    1.2819    2.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5223    0.7262    2.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2884   -0.5389    2.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7486    2.5758    0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3943    2.0049   -0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2091    2.8983    0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9521    1.9999    2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6418    0.9217    0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5497    0.8953   -1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1331   -1.0900   -1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9611   -1.4566    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6071   -2.4971   -0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3350   -1.5223    2.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8135    0.0796    2.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -1.3730    2.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3484   -1.5168    1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8756   -2.1730   -1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2488   -0.5531   -1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2252   -0.2218   -2.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9652   -1.9335   -2.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889   -1.8461    0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606   -2.6348   -0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1089   -2.5713   -0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  7 33  1  0
 33  2  1  0
 14  9  1  0
 31 18  1  0
 31 12  1  0
 28 19  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 13 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 15 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 20 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  0
 22 69  1  0
 23 70  1  0
 24 71  1  0
 26 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  0
 27 76  1  0
 27 77  1  0
 28 78  1  0
 29 79  1  0
 29 80  1  0
 30 81  1  0
 30 82  1  0
 32 83  1  0
 32 84  1  0
 32 85  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ginsengenin II	HMDB
Panaxol	HMDB
Panaxadiol, (3beta,12beta)-isomer	HMDB

Chemical Formula

C₃₀H₅₂O₃

Average Molecular Weight

460.7321

Monoisotopic Molecular Weight

460.39164553

IUPAC Name

2,6,6,10,11-pentamethyl-14-(2,6,6-trimethyloxan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,16-diol

Traditional Name

2,6,6,10,11-pentamethyl-14-(2,6,6-trimethyloxan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,16-diol

CAS Registry Number

Not Available

SMILES

CC12CCC(C1C(O)CC1C3(C)CCC(O)C(C)(C)C3CCC21C)C1(C)CCCC(C)(C)O1

InChI Identifier

InChI=1S/C30H52O3/c1-25(2)13-9-14-30(8,33-25)19-10-16-29(7)24(19)20(31)18-22-27(5)15-12-23(32)26(3,4)21(27)11-17-28(22,29)6/h19-24,31-32H,9-18H2,1-8H3

InChI Key

PVLHOJXLNBFHDX-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
3-hydroxysteroid
12-hydroxysteroid
Hydroxysteroid
Steroid
Oxane
Cyclic alcohol
Secondary alcohol
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0038243)
Cell membrane (HMDB: HMDB0038243)

Cellular substructure

Extracellular (HMDB: HMDB0038243)
Membrane (HMDB: HMDB0038243)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038243)

Source

Endogenous

Endogenous (HMDB: HMDB0038243)

Plant

Plant (HMDB: HMDB0038243)

Animal

Animal (HMDB: HMDB0038243)

Exogenous

Food

Food (HMDB: HMDB0038243)

Tea

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0038243)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0038243)

Cellular process

Cell signaling (HMDB: HMDB0038243)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0038243)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038243)

Nutrient

Nutrient (HMDB: HMDB0038243)

Industrial application

Pharmaceutical industry

Antineoplastic agent

Antitumor (HMDB: HMDB0038243)

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038243)

Emulsifier (HMDB: HMDB0038243)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	250 °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	0.00024 g/L	ALOGPS
logP	5.49	ALOGPS
logP	5.63	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	14.91	ChemAxon
pKa (Strongest Basic)	-0.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.69 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	134.71 m³·mol⁻¹	ChemAxon
Polarizability	56.2 Å³	ChemAxon
Number of Rings	5	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]+	202.601	31661259
DarkChem	[M-H]-	198.673	31661259
DeepCCS	[M-2H]-	254.097	30932474
DeepCCS	[M+Na]+	229.325	30932474
AllCCS	[M+H]+	216.7	32859911
AllCCS	[M+H-H2O]+	215.0	32859911
AllCCS	[M+NH4]+	218.3	32859911
AllCCS	[M+Na]+	218.7	32859911
AllCCS	[M-H]-	213.9	32859911
AllCCS	[M+Na-2H]-	216.4	32859911
AllCCS	[M+HCOO]-	219.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Panaxadiol	CC12CCC(C1C(O)CC1C3(C)CCC(O)C(C)(C)C3CCC21C)C1(C)CCCC(C)(C)O1	2381.8	Standard polar	33892256
Panaxadiol	CC12CCC(C1C(O)CC1C3(C)CCC(O)C(C)(C)C3CCC21C)C1(C)CCCC(C)(C)O1	3407.1	Standard non polar	33892256
Panaxadiol	CC12CCC(C1C(O)CC1C3(C)CCC(O)C(C)(C)C3CCC21C)C1(C)CCCC(C)(C)O1	3739.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Panaxadiol,1TMS,isomer #1	CC1(C)CCCC(C)(C2CCC3(C)C2C(O[Si](C)(C)C)CC2C4(C)CCC(O)C(C)(C)C4CCC23C)O1	3635.3	Semi standard non polar	33892256
Panaxadiol,1TMS,isomer #2	CC1(C)CCCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O[Si](C)(C)C)C(C)(C)C4CCC23C)O1	3640.1	Semi standard non polar	33892256
Panaxadiol,2TMS,isomer #1	CC1(C)CCCC(C)(C2CCC3(C)C2C(O[Si](C)(C)C)CC2C4(C)CCC(O[Si](C)(C)C)C(C)(C)C4CCC23C)O1	3519.7	Semi standard non polar	33892256
Panaxadiol,1TBDMS,isomer #1	CC1(C)CCCC(C)(C2CCC3(C)C2C(O[Si](C)(C)C(C)(C)C)CC2C4(C)CCC(O)C(C)(C)C4CCC23C)O1	3856.7	Semi standard non polar	33892256
Panaxadiol,1TBDMS,isomer #2	CC1(C)CCCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C4CCC23C)O1	3866.2	Semi standard non polar	33892256
Panaxadiol,2TBDMS,isomer #1	CC1(C)CCCC(C)(C2CCC3(C)C2C(O[Si](C)(C)C(C)(C)C)CC2C4(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C4CCC23C)O1	3951.9	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 - Panaxadiol GC-MS (Non-derivatized) - 70eV, Positive	splash10-05mk-1243900000-e91b9d5a837c3ff29cd2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Panaxadiol GC-MS (2 TMS) - 70eV, Positive	splash10-002u-2010190000-6cacc55144209bf7e7c6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Panaxadiol 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 - Panaxadiol 10V, Positive-QTOF	splash10-01ox-0001900000-b98dbfada760fc665e90	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxadiol 20V, Positive-QTOF	splash10-055o-6009600000-7514c56f56e9f43968c3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxadiol 40V, Positive-QTOF	splash10-0006-4229400000-08c605c3543e2e3441fc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxadiol 10V, Negative-QTOF	splash10-0a4i-0001900000-936086cb471a5d1eae5b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxadiol 20V, Negative-QTOF	splash10-0a4l-2002900000-b9301537787726ce90d1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxadiol 40V, Negative-QTOF	splash10-05br-5009200000-5699b4fddb3151a8b457	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxadiol 10V, Negative-QTOF	splash10-0a4i-0000900000-3a7889e1c147f4c4662b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxadiol 20V, Negative-QTOF	splash10-0a4i-0000900000-3a7889e1c147f4c4662b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxadiol 40V, Negative-QTOF	splash10-0a4i-0000900000-1b8bb168a28e93c25315	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxadiol 10V, Positive-QTOF	splash10-03di-0001900000-c7fc20087450af9989c5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxadiol 20V, Positive-QTOF	splash10-024l-1595800000-326c3a361ac2d1bd3674	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxadiol 40V, Positive-QTOF	splash10-052f-6965000000-be8250573ab8e0ef6f05	2021-09-24	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

FDB017535

KNApSAcK ID

Not Available

Chemspider ID

291217

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

328778

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

Zhang CH, Zhang LX, Li XG, Gao YG, Liu YJ: [Primary research on anti-tumor activity of panaxadiol fatty acid esters]. Zhong Yao Cai. 2006 Nov;29(11):1200-3. [PubMed:17228662 ]
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 Panaxadiol (HMDB0038243)

MOL for HMDB0038243 (Panaxadiol)

3D MOL for HMDB0038243 (Panaxadiol)

3D SDF for HMDB0038243 (Panaxadiol)

3D-SDF for HMDB0038243 (Panaxadiol)

PDB for HMDB0038243 (Panaxadiol)

3D PDB for HMDB0038243 (Panaxadiol)

SMILES for HMDB0038243 (Panaxadiol)

INCHI for HMDB0038243 (Panaxadiol)

Structure for HMDB0038243 (Panaxadiol)

3D Structure for HMDB0038243 (Panaxadiol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra