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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:02:16 UTC

Update Date

2022-03-07 02:55:30 UTC

HMDB ID

HMDB0037779

Secondary Accession Numbers

HMDB37779

Metabolite Identification

Common Name

Ganoderiol E

Description

Ganoderiol E belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Ganoderiol E 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 05061310002D          

 34 37  0  0  0  0            999 V2000
    2.1583   -2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4231    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4206    0.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3344   -1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185   -2.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6563    0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238   -2.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302   -1.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934   -2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245   -0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5223   -1.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9587   -1.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102   -1.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3632    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4215   -1.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0979   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474   -1.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043   -1.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538   -1.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8026   -0.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5511    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8950   -0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2390   -0.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2708   -0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7071    0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6147   -0.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1784   -1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -0.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7324   -0.6877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088   -0.1493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0193    1.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0511   -0.4075    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
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15 10  1  0  0  0  0
 19  1  1  0  0  0  0
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 23 16  1  0  0  0  0
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 25 12  1  0  0  0  0
 26 22  2  0  0  0  0
 26 23  1  0  0  0  0
 27  2  1  0  0  0  0
 27  3  1  0  0  0  0
 27 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28  4  1  0  0  0  0
 28 13  1  0  0  0  0
 28 22  1  0  0  0  0
 28 24  1  0  0  0  0
 29  5  1  0  0  0  0
 29 14  1  0  0  0  0
 29 21  1  0  0  0  0
 30  6  1  0  0  0  0
 30 15  1  0  0  0  0
 30 26  1  0  0  0  0
 30 29  1  0  0  0  0
 31 17  1  0  0  0  0
 32 18  1  0  0  0  0
 33 23  2  0  0  0  0
 34 25  1  0  0  0  0
M  END

HMDB0037779
     RDKit          3D
Ganoderiol E
 82 85  0  0  0  0  0  0  0  0999 V2000
    3.5320   -1.3917    0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1277    0.0389    0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2784    0.9576    1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2140    1.1501   -0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9256   -0.0262   -0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2263   -0.2577   -0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4253   -2.2572   -0.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1891    1.0187   -0.9257 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755    0.5270    0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1182    0.4739   -1.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 76  1  0
 30 77  1  0
 30 78  1  0
 30 79  1  0
 31 80  1  0
 32 81  1  0
 32 82  1  0
M  END


  Mrv0541 05061310002D          

 34 37  0  0  0  0            999 V2000
    2.1583   -2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4231    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 11  1  0  0  0  0
 23 16  1  0  0  0  0
 24 16  1  0  0  0  0
 25 12  1  0  0  0  0
 26 22  2  0  0  0  0
 26 23  1  0  0  0  0
 27  2  1  0  0  0  0
 27  3  1  0  0  0  0
 27 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28  4  1  0  0  0  0
 28 13  1  0  0  0  0
 28 22  1  0  0  0  0
 28 24  1  0  0  0  0
 29  5  1  0  0  0  0
 29 14  1  0  0  0  0
 29 21  1  0  0  0  0
 30  6  1  0  0  0  0
 30 15  1  0  0  0  0
 30 26  1  0  0  0  0
 30 29  1  0  0  0  0
 31 17  1  0  0  0  0
 32 18  1  0  0  0  0
 33 23  2  0  0  0  0
 34 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037779

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC=C(CO)CO)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O4/c1-19(8-7-9-20(17-31)18-32)21-10-15-30(6)26-22(11-14-29(21,30)5)28(4)13-12-25(34)27(2,3)24(28)16-23(26)33/h9,19,21,24-25,31-32,34H,7-8,10-18H2,1-6H3

> <INCHI_KEY>
SFOQBXHAGFVBPZ-UHFFFAOYSA-N

> <FORMULA>
C30H48O4

> <MOLECULAR_WEIGHT>
472.6997

> <EXACT_MASS>
472.355260024

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
56.78025671550751

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-14-[7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-9-one

> <ALOGPS_LOGP>
5.23

> <JCHEM_LOGP>
4.477846846333332

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.486134828982259

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.796175823344413

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7785519487579805

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
138.7873

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-14-[7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037779
     RDKit          3D
Ganoderiol E
 82 85  0  0  0  0  0  0  0  0999 V2000
    3.5320   -1.3917    0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1277    0.0389    0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2784    0.9576    1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2140    1.1501   -0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9256   -0.0262   -0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2263   -0.2577   -0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7802   -1.5347   -1.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4253   -2.2572   -0.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2520    0.6282    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1891    1.0187   -0.9257 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755    0.5270    0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1182    0.4739   -1.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726    0.7326   -1.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0926   -0.1627   -0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0129   -1.5728   -1.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5153    0.1724   -0.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2195    0.0948    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5232    0.4018    1.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1562    0.8999    1.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6367   -0.0399    0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5933   -1.3985    1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6680   -0.2852    0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6960   -1.8166    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3275    0.2138    1.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7278   -0.3019    1.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4877   -0.1801    0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6813    0.5158    0.6763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7972    0.5880   -0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9796    2.0544   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5511    0.2967   -2.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3685    0.1836   -0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5914    1.2540   -1.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2577    0.6349   -1.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196    0.5209   -3.1428 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3303   -1.7767   -0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0751   -2.1121    1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6283   -1.4289    0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7148   -0.0046    2.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8869    0.5840    1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9004    1.9534    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7992    1.7460   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0153    1.8598    0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3439   -0.8195   -1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9840   -2.1446   -1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5523   -1.2798   -1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3250   -1.9227    0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9027    1.5121    0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8529   -0.0533    0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7584    1.3103   -1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139    1.6535    0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4079   -0.4973   -1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6911    1.3057   -1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4095    1.7931   -1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5970    0.3427   -2.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6309   -2.2892   -0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5187   -1.5441   -2.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9960   -1.9463   -1.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0981    1.2919    2.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5446   -0.4179    2.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4312    1.0584    2.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2893    1.8941    0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9283   -1.4099    2.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5167   -1.6364    1.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743   -2.2022    0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9554   -2.2797   -0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4287   -2.1432    1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6860   -2.2174    0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7617   -0.2873    2.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2142    1.2856    1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2333    0.1811    2.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6970   -1.3978    1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8369   -1.1604   -0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3006   -0.0492    1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3447    2.6166   -1.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1011    2.5747   -0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7851    2.2216    0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1754    1.0615   -2.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2452   -0.7129   -2.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6471    0.4008   -1.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3846   -0.7020   -1.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381    1.5226   -2.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3593    2.1329   -1.0261 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
 17 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 20 11  1  0
 31 22  1  0
 20 14  1  0
 33 16  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 15 55  1  0
 15 56  1  0
 15 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 21 62  1  0
 21 63  1  0
 21 64  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  0
 27 73  1  0
 29 74  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  0
 30 78  1  0
 30 79  1  0
 31 80  1  0
 32 81  1  0
 32 82  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       4.029  -4.979   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.990   1.591   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.852   0.919   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.958  -3.022   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.261  -3.773   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.825   0.556   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.978  -4.558   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.923  -3.342   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.548  -4.347   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.966  -0.858   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.442  -3.293   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.990  -2.480   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.473  -2.751   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.926  -3.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.240   0.007   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.011   1.052   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.653  -2.710   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.183  -1.705   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.448  -3.553   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.128  -2.921   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.394  -2.337   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.965  -1.845   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.495   0.781   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.004  -0.125   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.513  -1.032   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.972  -0.668   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.520   0.146   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.481  -1.574   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.933  -2.387   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.456  -0.939   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.234  -1.284   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -0.763  -0.279   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       7.503   1.958   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      15.029  -0.761   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   27                                                            
CONECT    3   27                                                            
CONECT    4   28                                                            
CONECT    5   29                                                            
CONECT    6   30                                                            
CONECT    7    8    9                                                       
CONECT    8    7   19                                                       
CONECT    9    7   20                                                       
CONECT   10   15   21                                                       
CONECT   11   14   22                                                       
CONECT   12   13   25                                                       
CONECT   13   12   28                                                       
CONECT   14   11   29                                                       
CONECT   15   10   30                                                       
CONECT   16   23   24                                                       
CONECT   17   20   31                                                       
CONECT   18   20   32                                                       
CONECT   19    1    8   21                                                  
CONECT   20    9   17   18                                                  
CONECT   21   10   19   29                                                  
CONECT   22   11   26   28                                                  
CONECT   23   16   26   33                                                  
CONECT   24   16   27   28                                                  
CONECT   25   12   27   34                                                  
CONECT   26   22   23   30                                                  
CONECT   27    2    3   24   25                                             
CONECT   28    4   13   22   24                                             
CONECT   29    5   14   21   30                                             
CONECT   30    6   15   26   29                                             
CONECT   31   17                                                            
CONECT   32   18                                                            
CONECT   33   23                                                            
CONECT   34   25                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0037779
HETATM    1  C1  UNL     1       3.532  -1.392   0.676  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.128   0.039   0.923  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.278   0.958   1.038  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.214   1.150  -0.076  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.926  -0.026  -0.599  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.226  -0.258  -0.553  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.780  -1.535  -1.149  1.00  0.00           C  
HETATM    8  O1  UNL     1       8.425  -2.257  -0.142  1.00  0.00           O  
HETATM    9  C8  UNL     1       8.252   0.628   0.048  1.00  0.00           C  
HETATM   10  O2  UNL     1       9.189   1.019  -0.926  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.975   0.527   0.123  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.118   0.474  -1.362  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.673   0.733  -1.824  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.093  -0.163  -0.919  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.013  -1.573  -1.469  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.515   0.172  -0.793  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.220   0.095   0.326  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.523   0.402   1.622  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.156   0.900   1.283  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.637  -0.040   0.401  1.00  0.00           C  
HETATM   21  C19 UNL     1       0.593  -1.399   1.039  1.00  0.00           C  
HETATM   22  C20 UNL     1      -3.668  -0.285   0.316  1.00  0.00           C  
HETATM   23  C21 UNL     1      -3.696  -1.817   0.414  1.00  0.00           C  
HETATM   24  C22 UNL     1      -4.328   0.214   1.591  1.00  0.00           C  
HETATM   25  C23 UNL     1      -5.728  -0.302   1.651  1.00  0.00           C  
HETATM   26  C24 UNL     1      -6.488  -0.180   0.372  1.00  0.00           C  
HETATM   27  O3  UNL     1      -7.681   0.516   0.676  1.00  0.00           O  
HETATM   28  C25 UNL     1      -5.797   0.588  -0.703  1.00  0.00           C  
HETATM   29  C26 UNL     1      -5.980   2.054  -0.438  1.00  0.00           C  
HETATM   30  C27 UNL     1      -6.551   0.297  -2.010  1.00  0.00           C  
HETATM   31  C28 UNL     1      -4.368   0.184  -0.922  1.00  0.00           C  
HETATM   32  C29 UNL     1      -3.591   1.254  -1.661  1.00  0.00           C  
HETATM   33  C30 UNL     1      -2.258   0.635  -1.989  1.00  0.00           C  
HETATM   34  O4  UNL     1      -1.820   0.521  -3.143  1.00  0.00           O  
HETATM   35  H1  UNL     1       3.330  -1.777  -0.315  1.00  0.00           H  
HETATM   36  H2  UNL     1       3.075  -2.112   1.397  1.00  0.00           H  
HETATM   37  H3  UNL     1       4.628  -1.429   0.980  1.00  0.00           H  
HETATM   38  H4  UNL     1       2.715  -0.005   2.004  1.00  0.00           H  
HETATM   39  H5  UNL     1       4.887   0.584   1.924  1.00  0.00           H  
HETATM   40  H6  UNL     1       3.900   1.953   1.430  1.00  0.00           H  
HETATM   41  H7  UNL     1       4.799   1.746  -0.930  1.00  0.00           H  
HETATM   42  H8  UNL     1       6.015   1.860   0.320  1.00  0.00           H  
HETATM   43  H9  UNL     1       5.344  -0.819  -1.119  1.00  0.00           H  
HETATM   44  H10 UNL     1       6.984  -2.145  -1.581  1.00  0.00           H  
HETATM   45  H11 UNL     1       8.552  -1.280  -1.904  1.00  0.00           H  
HETATM   46  H12 UNL     1       9.325  -1.923   0.056  1.00  0.00           H  
HETATM   47  H13 UNL     1       7.903   1.512   0.555  1.00  0.00           H  
HETATM   48  H14 UNL     1       8.853  -0.053   0.729  1.00  0.00           H  
HETATM   49  H15 UNL     1       8.758   1.310  -1.750  1.00  0.00           H  
HETATM   50  H16 UNL     1       1.914   1.654   0.362  1.00  0.00           H  
HETATM   51  H17 UNL     1       2.408  -0.497  -1.760  1.00  0.00           H  
HETATM   52  H18 UNL     1       2.691   1.306  -1.816  1.00  0.00           H  
HETATM   53  H19 UNL     1       0.409   1.793  -1.740  1.00  0.00           H  
HETATM   54  H20 UNL     1       0.597   0.343  -2.860  1.00  0.00           H  
HETATM   55  H21 UNL     1      -0.631  -2.289  -0.855  1.00  0.00           H  
HETATM   56  H22 UNL     1      -0.519  -1.544  -2.468  1.00  0.00           H  
HETATM   57  H23 UNL     1       0.996  -1.946  -1.625  1.00  0.00           H  
HETATM   58  H24 UNL     1      -2.098   1.292   2.030  1.00  0.00           H  
HETATM   59  H25 UNL     1      -1.545  -0.418   2.336  1.00  0.00           H  
HETATM   60  H26 UNL     1       0.431   1.058   2.221  1.00  0.00           H  
HETATM   61  H27 UNL     1      -0.289   1.894   0.766  1.00  0.00           H  
HETATM   62  H28 UNL     1       0.928  -1.410   2.090  1.00  0.00           H  
HETATM   63  H29 UNL     1      -0.517  -1.636   1.123  1.00  0.00           H  
HETATM   64  H30 UNL     1       0.974  -2.202   0.398  1.00  0.00           H  
HETATM   65  H31 UNL     1      -2.955  -2.280  -0.271  1.00  0.00           H  
HETATM   66  H32 UNL     1      -3.429  -2.143   1.440  1.00  0.00           H  
HETATM   67  H33 UNL     1      -4.686  -2.217   0.103  1.00  0.00           H  
HETATM   68  H34 UNL     1      -3.762  -0.287   2.430  1.00  0.00           H  
HETATM   69  H35 UNL     1      -4.214   1.286   1.749  1.00  0.00           H  
HETATM   70  H36 UNL     1      -6.233   0.181   2.524  1.00  0.00           H  
HETATM   71  H37 UNL     1      -5.697  -1.398   1.917  1.00  0.00           H  
HETATM   72  H38 UNL     1      -6.837  -1.160  -0.039  1.00  0.00           H  
HETATM   73  H39 UNL     1      -8.301  -0.049   1.198  1.00  0.00           H  
HETATM   74  H40 UNL     1      -6.345   2.617  -1.339  1.00  0.00           H  
HETATM   75  H41 UNL     1      -5.101   2.575  -0.068  1.00  0.00           H  
HETATM   76  H42 UNL     1      -6.785   2.222   0.336  1.00  0.00           H  
HETATM   77  H43 UNL     1      -6.175   1.062  -2.737  1.00  0.00           H  
HETATM   78  H44 UNL     1      -6.245  -0.713  -2.325  1.00  0.00           H  
HETATM   79  H45 UNL     1      -7.647   0.401  -1.866  1.00  0.00           H  
HETATM   80  H46 UNL     1      -4.385  -0.702  -1.626  1.00  0.00           H  
HETATM   81  H47 UNL     1      -4.138   1.523  -2.579  1.00  0.00           H  
HETATM   82  H48 UNL     1      -3.359   2.133  -1.026  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   11   38
CONECT    3    4   39   40
CONECT    4    5   41   42
CONECT    5    6    6   43
CONECT    6    7    9
CONECT    7    8   44   45
CONECT    8   46
CONECT    9   10   47   48
CONECT   10   49
CONECT   11   12   20   50
CONECT   12   13   51   52
CONECT   13   14   53   54
CONECT   14   15   16   20
CONECT   15   55   56   57
CONECT   16   17   17   33
CONECT   17   18   22
CONECT   18   19   58   59
CONECT   19   20   60   61
CONECT   20   21
CONECT   21   62   63   64
CONECT   22   23   24   31
CONECT   23   65   66   67
CONECT   24   25   68   69
CONECT   25   26   70   71
CONECT   26   27   28   72
CONECT   27   73
CONECT   28   29   30   31
CONECT   29   74   75   76
CONECT   30   77   78   79
CONECT   31   32   80
CONECT   32   33   81   82
CONECT   33   34   34
END

HMDB0037779
     RDKit          3D
Ganoderiol E
 82 85  0  0  0  0  0  0  0  0999 V2000
    3.5320   -1.3917    0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1277    0.0389    0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2784    0.9576    1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2140    1.1501   -0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9256   -0.0262   -0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2263   -0.2577   -0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7802   -1.5347   -1.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4253   -2.2572   -0.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2520    0.6282    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1891    1.0187   -0.9257 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755    0.5270    0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1182    0.4739   -1.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726    0.7326   -1.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0926   -0.1627   -0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0129   -1.5728   -1.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5153    0.1724   -0.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2195    0.0948    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5232    0.4018    1.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1562    0.8999    1.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6367   -0.0399    0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5933   -1.3985    1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6680   -0.2852    0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6960   -1.8166    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3275    0.2138    1.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7278   -0.3019    1.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4877   -0.1801    0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6813    0.5158    0.6763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7972    0.5880   -0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9796    2.0544   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5511    0.2967   -2.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3685    0.1836   -0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5914    1.2540   -1.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2577    0.6349   -1.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196    0.5209   -3.1428 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3303   -1.7767   -0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0751   -2.1121    1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6283   -1.4289    0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7148   -0.0046    2.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8869    0.5840    1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9004    1.9534    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7992    1.7460   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0153    1.8598    0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3439   -0.8195   -1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9840   -2.1446   -1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5523   -1.2798   -1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3250   -1.9227    0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9027    1.5121    0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8529   -0.0533    0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7584    1.3103   -1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139    1.6535    0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4079   -0.4973   -1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6911    1.3057   -1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4095    1.7931   -1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5970    0.3427   -2.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6309   -2.2892   -0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5187   -1.5441   -2.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9960   -1.9463   -1.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0981    1.2919    2.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5446   -0.4179    2.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4312    1.0584    2.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2893    1.8941    0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9283   -1.4099    2.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5167   -1.6364    1.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743   -2.2022    0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9554   -2.2797   -0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4287   -2.1432    1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6860   -2.2174    0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7617   -0.2873    2.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2142    1.2856    1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2333    0.1811    2.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6970   -1.3978    1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8369   -1.1604   -0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3006   -0.0492    1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3447    2.6166   -1.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1011    2.5747   -0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7851    2.2216    0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1754    1.0615   -2.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2452   -0.7129   -2.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6471    0.4008   -1.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3846   -0.7020   -1.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381    1.5226   -2.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3593    2.1329   -1.0261 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
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 18 19  1  0
 19 20  1  0
 20 21  1  0
 17 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
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 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 20 11  1  0
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 20 14  1  0
 33 16  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 15 55  1  0
 15 56  1  0
 15 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 21 62  1  0
 21 63  1  0
 21 64  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
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 26 72  1  0
 27 73  1  0
 29 74  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  0
 30 78  1  0
 30 79  1  0
 31 80  1  0
 32 81  1  0
 32 82  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₄₈O₄

Average Molecular Weight

472.6997

Monoisotopic Molecular Weight

472.355260024

IUPAC Name

5-hydroxy-14-[7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-9-one

Traditional Name

5-hydroxy-14-[7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-9-one

CAS Registry Number

114567-46-3

SMILES

CC(CCC=C(CO)CO)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3=O

InChI Identifier

InChI=1S/C30H48O4/c1-19(8-7-9-20(17-31)18-32)21-10-15-30(6)26-22(11-14-29(21,30)5)28(4)13-12-25(34)27(2,3)24(28)16-23(26)33/h9,19,21,24-25,31-32,34H,7-8,10-18H2,1-6H3

InChI Key

SFOQBXHAGFVBPZ-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

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Health effect

Aging (PMID: 1629722)
Diabetic heart disease (PMID: 17487985)
Non-alcoholic fatty liver disease (PMID: 17900521)
Barth syndrome (PMID: 17082194)
Tangier disease (PMID: 11111099)

Disposition

Biological location

Cellular substructure

Organelle

Mitochondria

Inner mitochondrial membrane (PMID: 31315173)

Inner mitochondrial membrane (PMID: 31315173)

Process

Naturally occurring process

Biological process

Cellular process

Apoptosis (PMID: 19368971)

Biochemical pathway

Signaling pathway

Apoptosis (PMID: 19368971)

Biochemical process

Proton trap for oxidative phosphorylation (PMID: 12297275)

Role

Biological role

Stabilizing agent

Proton trap for oxidative phosphorylation (PMID: 12297275)
Stabilizing mitochondrial structure (PMID: 10413476;)
Stabilizing cytochrome oxidase (PMID: 10413476)

Transporter

Cholesterol translocation (PMID: 11111099)

Molecular messenger

Apoptosis (PMID: 19368971)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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	0.0037 g/L	ALOGPS
logP	5.23	ALOGPS
logP	4.48	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	14.8	ChemAxon
pKa (Strongest Basic)	-0.78	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	138.79 m³·mol⁻¹	ChemAxon
Polarizability	56.78 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	211.501	31661259
DarkChem	[M-H]-	206.849	31661259
DeepCCS	[M-2H]-	247.687	30932474
DeepCCS	[M+Na]+	222.915	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ganoderiol E	CC(CCC=C(CO)CO)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3=O	3502.4	Standard polar	33892256
Ganoderiol E	CC(CCC=C(CO)CO)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3=O	3757.8	Standard non polar	33892256
Ganoderiol E	CC(CCC=C(CO)CO)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3=O	4216.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ganoderiol E,1TMS,isomer #1	CC(CCC=C(CO)CO[Si](C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3=O	3949.8	Semi standard non polar	33892256
Ganoderiol E,1TMS,isomer #2	CC(CCC=C(CO)CO)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O	3929.5	Semi standard non polar	33892256
Ganoderiol E,1TMS,isomer #3	CC(CCC=C(CO)CO)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C	3841.8	Semi standard non polar	33892256
Ganoderiol E,2TMS,isomer #1	CC(CCC=C(CO[Si](C)(C)C)CO[Si](C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3=O	3996.0	Semi standard non polar	33892256
Ganoderiol E,2TMS,isomer #2	CC(CCC=C(CO)CO[Si](C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O	3958.7	Semi standard non polar	33892256
Ganoderiol E,2TMS,isomer #3	CC(CCC=C(CO)CO[Si](C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C	3828.4	Semi standard non polar	33892256
Ganoderiol E,2TMS,isomer #4	CC(CCC=C(CO)CO)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C	3813.7	Semi standard non polar	33892256
Ganoderiol E,3TMS,isomer #1	CC(CCC=C(CO[Si](C)(C)C)CO[Si](C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O	3966.6	Semi standard non polar	33892256
Ganoderiol E,3TMS,isomer #2	CC(CCC=C(CO[Si](C)(C)C)CO[Si](C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C	3819.3	Semi standard non polar	33892256
Ganoderiol E,3TMS,isomer #3	CC(CCC=C(CO)CO[Si](C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C	3787.3	Semi standard non polar	33892256
Ganoderiol E,4TMS,isomer #1	CC(CCC=C(CO[Si](C)(C)C)CO[Si](C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C	3747.6	Semi standard non polar	33892256
Ganoderiol E,4TMS,isomer #1	CC(CCC=C(CO[Si](C)(C)C)CO[Si](C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C	3724.7	Standard non polar	33892256
Ganoderiol E,1TBDMS,isomer #1	CC(CCC=C(CO)CO[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3=O	4176.9	Semi standard non polar	33892256
Ganoderiol E,1TBDMS,isomer #2	CC(CCC=C(CO)CO)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3=O	4140.9	Semi standard non polar	33892256
Ganoderiol E,1TBDMS,isomer #3	CC(CCC=C(CO)CO)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C	4050.8	Semi standard non polar	33892256
Ganoderiol E,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=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3=O	4437.6	Semi standard non polar	33892256
Ganoderiol E,2TBDMS,isomer #2	CC(CCC=C(CO)CO[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3=O	4403.8	Semi standard non polar	33892256
Ganoderiol E,2TBDMS,isomer #3	CC(CCC=C(CO)CO[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C	4248.5	Semi standard non polar	33892256
Ganoderiol E,2TBDMS,isomer #4	CC(CCC=C(CO)CO)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C	4209.8	Semi standard non polar	33892256
Ganoderiol E,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=C(CCC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3=O	4639.5	Semi standard non polar	33892256
Ganoderiol E,3TBDMS,isomer #2	CC(CCC=C(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C	4433.0	Semi standard non polar	33892256
Ganoderiol E,3TBDMS,isomer #3	CC(CCC=C(CO)CO[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C	4411.6	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 - Ganoderiol E GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-0104900000-9c5951f3a1957966e5d7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderiol E GC-MS (3 TMS) - 70eV, Positive	splash10-00di-2021219000-a36dee3e6dcd6543ac92	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderiol E 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 E 10V, Positive-QTOF	splash10-0abi-0001900000-20b6b53a7052f107f37f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol E 20V, Positive-QTOF	splash10-052r-1105900000-faa6aeb042bd1e914a22	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol E 40V, Positive-QTOF	splash10-014i-6396400000-404b6ce9f7acf8d88c92	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol E 10V, Negative-QTOF	splash10-00di-0000900000-c20d2806c1778d4ba269	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol E 20V, Negative-QTOF	splash10-00di-0000900000-22dc9595e6d6caaec7d4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol E 40V, Negative-QTOF	splash10-00bc-1002900000-e35bf48c945b4ce5b793	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol E 10V, Positive-QTOF	splash10-08fr-2912200000-98ff8c63f86416cdf1ee	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol E 20V, Positive-QTOF	splash10-009b-6409500000-ef4f24658e16f1aba5a6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol E 40V, Positive-QTOF	splash10-004i-4439000000-9b3013190199c81a0618	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol E 10V, Negative-QTOF	splash10-000i-0000900000-768cd8a07a1290c15203	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol E 20V, Negative-QTOF	splash10-00di-0000900000-0da05439356f095b9624	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol E 40V, Negative-QTOF	splash10-00fr-0102900000-ebc61672547016923089	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016921

KNApSAcK ID

C00023861

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

15602280

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 Ganoderiol E (HMDB0037779)

MOL for HMDB0037779 (Ganoderiol E)

3D MOL for HMDB0037779 (Ganoderiol E)

3D SDF for HMDB0037779 (Ganoderiol E)

3D-SDF for HMDB0037779 (Ganoderiol E)

PDB for HMDB0037779 (Ganoderiol E)

3D PDB for HMDB0037779 (Ganoderiol E)

SMILES for HMDB0037779 (Ganoderiol E)

INCHI for HMDB0037779 (Ganoderiol E)

Structure for HMDB0037779 (Ganoderiol E)

3D Structure for HMDB0037779 (Ganoderiol E)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra