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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:17:22 UTC

Update Date

2022-03-07 02:54:28 UTC

HMDB ID

HMDB0035327

Secondary Accession Numbers

HMDB35327

Metabolite Identification

Common Name

Ganoderiol B

Description

Ganoderiol B belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Ganoderiol B 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 05061308232D          

 34 37  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
    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
    5.0658    0.3866    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
   -0.2614    1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667    2.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558    1.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1582   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6264   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094   -0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2506   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5945   -0.9702    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
    8.0627   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5339   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.3604    2.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4067   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1897   -2.3510    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
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 19  1  1  0  0  0  0
 19  8  1  0  0  0  0
 20  9  2  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 12  2  0  0  0  0
 22 10  2  0  0  0  0
 22 21  1  0  0  0  0
 23 16  1  0  0  0  0
 23 19  1  0  0  0  0
 24 11  1  0  0  0  0
 25 13  1  0  0  0  0
 26 16  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 14  1  0  0  0  0
 28 21  1  0  0  0  0
 28 24  1  0  0  0  0
 29  5  1  0  0  0  0
 29 15  1  0  0  0  0
 29 23  1  0  0  0  0
 30  6  1  0  0  0  0
 30 22  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 25  2  0  0  0  0
 34 26  1  0  0  0  0
M  END

HMDB0035327
     RDKit          3D
Ganoderiol B
 80 83  0  0  0  0  0  0  0  0999 V2000
    3.6195    0.4161   -0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1576   -0.7202    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065   -0.4800    1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807   -0.3060    1.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5725    0.7933    1.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6222    0.8477    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401    2.2046   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2732    3.1649    0.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4267   -0.3090   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395   -1.5463    0.3964 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8093   -1.1521   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2765   -2.3395    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2120   -2.3808    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0007   -2.4070    1.2033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4308   -1.2404   -0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1000   -1.7785   -2.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7442   -0.5705   -0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5957   -0.4083   -1.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8993    0.2747   -1.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1314    0.8600   -0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5912    1.1810   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1535    1.5017   -1.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8101    2.4104    0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2643   -0.0072    0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4270    0.1099    0.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5981   -1.3007    0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1760   -1.2497    1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5173    0.0936    0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6042    0.8191    2.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753   -0.0440    0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0994    0.2994    1.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3130    0.1593    1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463   -0.2590   -0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6225    0.9684   -1.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555    0.5116   -1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6105    0.1811   -1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871    1.4076   -0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8226   -1.6039   -0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9358    0.4855    1.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974   -1.3108    2.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9631   -0.2472    2.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3391   -1.2998    1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1166    1.8066    1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1631    2.2821    0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5467    4.0307    0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4993   -0.3395   -1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5206   -0.1582    0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6426   -2.0051    1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9170   -1.5067   -1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155   -3.2402   -0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5058   -2.3132    1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3825   -3.3678   -0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5321   -2.7213   -2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2842   -1.0853   -2.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3808   -0.7639   -2.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9723    1.0602   -2.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6688   -0.4913   -1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6083    1.8656   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1684    1.9918   -1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5454    2.2639   -1.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8760    2.8794    1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3308    3.1743    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7163   -1.9462   -0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1097   -1.5847    2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2134    0.0824    2.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6743    0.9554    2.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0826    1.7695    2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3649    0.6898    2.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7574   -0.4781    1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.1990    1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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 26 69  1  0
 27 70  1  0
 27 71  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 34 78  1  0
 34 79  1  0
 34 80  1  0
M  END


  Mrv0541 05061308232D          

 34 37  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
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   -0.7678    1.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604    2.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 27 25  1  0  0  0  0
 28  4  1  0  0  0  0
 28 14  1  0  0  0  0
 28 21  1  0  0  0  0
 28 24  1  0  0  0  0
 29  5  1  0  0  0  0
 29 15  1  0  0  0  0
 29 23  1  0  0  0  0
 30  6  1  0  0  0  0
 30 22  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 25  2  0  0  0  0
 34 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035327

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC=C(CO)CO)C1CC(O)C2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O4/c1-19(8-7-9-20(17-31)18-32)23-16-26(34)30(6)22-10-11-24-27(2,3)25(33)13-14-28(24,4)21(22)12-15-29(23,30)5/h9-10,12,19,23-24,26,31-32,34H,7-8,11,13-18H2,1-6H3

> <INCHI_KEY>
SZCAPUAJXOKPIR-UHFFFAOYSA-N

> <FORMULA>
C30H46O4

> <MOLECULAR_WEIGHT>
470.6838

> <EXACT_MASS>
470.33960996

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
55.55235194798818

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12-hydroxy-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>
5.58

> <JCHEM_LOGP>
4.115925189666666

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.486131255854179

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.796174906497896

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4353345445144289

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
139.9039

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-hydroxy-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

$$$$

HMDB0035327
     RDKit          3D
Ganoderiol B
 80 83  0  0  0  0  0  0  0  0999 V2000
    3.6195    0.4161   -0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1576   -0.7202    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065   -0.4800    1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807   -0.3060    1.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5725    0.7933    1.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6222    0.8477    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401    2.2046   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2732    3.1649    0.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4267   -0.3090   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395   -1.5463    0.3964 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8093   -1.1521   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2765   -2.3395    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2120   -2.3808    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0007   -2.4070    1.2033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4308   -1.2404   -0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1000   -1.7785   -2.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7442   -0.5705   -0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5957   -0.4083   -1.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8993    0.2747   -1.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1314    0.8600   -0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5912    1.1810   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1535    1.5017   -1.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8101    2.4104    0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2643   -0.0072    0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4270    0.1099    0.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5981   -1.3007    0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1760   -1.2497    1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5173    0.0936    0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6042    0.8191    2.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753   -0.0440    0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0994    0.2994    1.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3130    0.1593    1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463   -0.2590   -0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6225    0.9684   -1.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555    0.5116   -1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6105    0.1811   -1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871    1.4076   -0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8226   -1.6039   -0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9358    0.4855    1.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974   -1.3108    2.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9631   -0.2472    2.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3391   -1.2998    1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1166    1.8066    1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0392    2.1813   -1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631    2.2821    0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5467    4.0307    0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4993   -0.3395   -1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5206   -0.1582    0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6426   -2.0051    1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9170   -1.5067   -1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155   -3.2402   -0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5058   -2.3132    1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3825   -3.3678   -0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482   -2.5481    2.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0595   -2.2174   -2.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5321   -2.7213   -2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2842   -1.0853   -2.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3808   -0.7639   -2.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9723    1.0602   -2.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6688   -0.4913   -1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6083    1.8656   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1684    1.9918   -1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5454    2.2639   -1.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3542    0.6059   -2.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8760    2.8794    1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3308    3.1743    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5166    2.1552    1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1791   -1.8923    1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7163   -1.9462   -0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1097   -1.5847    2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6127   -1.9910    0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2134    0.0824    2.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6743    0.9554    2.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0826    1.7695    2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3649    0.6898    2.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7574   -0.4781    1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.1990    1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437    1.7530   -0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400    1.3730   -1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6867    0.8020   -2.2526 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
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 11  1  0
 33 15  1  0
 30 17  1  0
 28 20  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
 14 54  1  0
 16 55  1  0
 16 56  1  0
 16 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 34 78  1  0
 34 79  1  0
 34 80  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      10.972   0.451   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.520  -0.363   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.004  -0.092   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.456   0.722   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.496  -1.985   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.488   2.510   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.618   4.147   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.979   0.710   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.037   2.720   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.495  -0.998   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.503  -2.175   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.924  -0.506   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.534  -2.717   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.043  -1.811   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.771  -2.849   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
HETATM   34  O   UNK     0       7.821  -4.389   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   11   22                                                       
CONECT   11   10   24                                                       
CONECT   12   15   21                                                       
CONECT   13   14   25                                                       
CONECT   14   13   28                                                       
CONECT   15   12   29                                                       
CONECT   16   23   26                                                       
CONECT   17   20   31                                                       
CONECT   18   20   32                                                       
CONECT   19    1    8   23                                                  
CONECT   20    9   17   18                                                  
CONECT   21   12   22   28                                                  
CONECT   22   10   21   30                                                  
CONECT   23   16   19   29                                                  
CONECT   24   11   27   28                                                  
CONECT   25   13   27   33                                                  
CONECT   26   16   30   34                                                  
CONECT   27    2    3   24   25                                             
CONECT   28    4   14   21   24                                             
CONECT   29    5   15   23   30                                             
CONECT   30    6   22   26   29                                             
CONECT   31   17                                                            
CONECT   32   18                                                            
CONECT   33   25                                                            
CONECT   34   26                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0035327
HETATM    1  C1  UNL     1       3.619   0.416  -0.839  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.158  -0.720   0.026  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.406  -0.480   1.435  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.881  -0.306   1.765  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.573   0.793   1.168  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.622   0.848   0.435  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.140   2.205  -0.069  1.00  0.00           C  
HETATM    8  O1  UNL     1       6.273   3.165   0.429  1.00  0.00           O  
HETATM    9  C8  UNL     1       7.427  -0.309  -0.001  1.00  0.00           C  
HETATM   10  O2  UNL     1       7.039  -1.546   0.396  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.809  -1.152  -0.404  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.277  -2.340   0.402  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.212  -2.381   0.102  1.00  0.00           C  
HETATM   14  O3  UNL     1      -1.001  -2.407   1.203  1.00  0.00           O  
HETATM   15  C12 UNL     1      -0.431  -1.240  -0.859  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.100  -1.779  -2.205  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.744  -0.570  -0.757  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.596  -0.408  -1.745  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.899   0.275  -1.571  1.00  0.00           C  
HETATM   20  C17 UNL     1      -4.131   0.860  -0.237  1.00  0.00           C  
HETATM   21  C18 UNL     1      -5.591   1.181  -0.060  1.00  0.00           C  
HETATM   22  C19 UNL     1      -6.154   1.502  -1.451  1.00  0.00           C  
HETATM   23  C20 UNL     1      -5.810   2.410   0.789  1.00  0.00           C  
HETATM   24  C21 UNL     1      -6.264  -0.007   0.504  1.00  0.00           C  
HETATM   25  O4  UNL     1      -7.427   0.110   0.867  1.00  0.00           O  
HETATM   26  C22 UNL     1      -5.598  -1.301   0.641  1.00  0.00           C  
HETATM   27  C23 UNL     1      -4.176  -1.250   1.115  1.00  0.00           C  
HETATM   28  C24 UNL     1      -3.517   0.094   0.902  1.00  0.00           C  
HETATM   29  C25 UNL     1      -3.604   0.819   2.226  1.00  0.00           C  
HETATM   30  C26 UNL     1      -2.075  -0.044   0.563  1.00  0.00           C  
HETATM   31  C27 UNL     1      -1.099   0.299   1.422  1.00  0.00           C  
HETATM   32  C28 UNL     1       0.313   0.159   1.071  1.00  0.00           C  
HETATM   33  C29 UNL     1       0.646  -0.259  -0.316  1.00  0.00           C  
HETATM   34  C30 UNL     1       0.622   0.968  -1.180  1.00  0.00           C  
HETATM   35  H1  UNL     1       2.955   0.512  -1.763  1.00  0.00           H  
HETATM   36  H2  UNL     1       4.610   0.181  -1.342  1.00  0.00           H  
HETATM   37  H3  UNL     1       3.587   1.408  -0.380  1.00  0.00           H  
HETATM   38  H4  UNL     1       3.823  -1.604  -0.267  1.00  0.00           H  
HETATM   39  H5  UNL     1       2.936   0.486   1.760  1.00  0.00           H  
HETATM   40  H6  UNL     1       3.097  -1.311   2.128  1.00  0.00           H  
HETATM   41  H7  UNL     1       4.963  -0.247   2.929  1.00  0.00           H  
HETATM   42  H8  UNL     1       5.339  -1.300   1.585  1.00  0.00           H  
HETATM   43  H9  UNL     1       5.117   1.807   1.385  1.00  0.00           H  
HETATM   44  H10 UNL     1       7.039   2.181  -1.152  1.00  0.00           H  
HETATM   45  H11 UNL     1       8.163   2.282   0.316  1.00  0.00           H  
HETATM   46  H12 UNL     1       6.547   4.031   0.058  1.00  0.00           H  
HETATM   47  H13 UNL     1       7.499  -0.340  -1.136  1.00  0.00           H  
HETATM   48  H14 UNL     1       8.521  -0.158   0.287  1.00  0.00           H  
HETATM   49  H15 UNL     1       7.643  -2.005   1.031  1.00  0.00           H  
HETATM   50  H16 UNL     1       1.917  -1.507  -1.443  1.00  0.00           H  
HETATM   51  H17 UNL     1       1.816  -3.240  -0.013  1.00  0.00           H  
HETATM   52  H18 UNL     1       1.506  -2.313   1.455  1.00  0.00           H  
HETATM   53  H19 UNL     1      -0.382  -3.368  -0.433  1.00  0.00           H  
HETATM   54  H20 UNL     1      -0.448  -2.548   2.015  1.00  0.00           H  
HETATM   55  H21 UNL     1      -1.060  -2.217  -2.618  1.00  0.00           H  
HETATM   56  H22 UNL     1       0.532  -2.721  -2.169  1.00  0.00           H  
HETATM   57  H23 UNL     1       0.284  -1.085  -2.942  1.00  0.00           H  
HETATM   58  H24 UNL     1      -2.381  -0.764  -2.741  1.00  0.00           H  
HETATM   59  H25 UNL     1      -3.972   1.060  -2.379  1.00  0.00           H  
HETATM   60  H26 UNL     1      -4.669  -0.491  -1.865  1.00  0.00           H  
HETATM   61  H27 UNL     1      -3.608   1.866  -0.227  1.00  0.00           H  
HETATM   62  H28 UNL     1      -7.168   1.992  -1.334  1.00  0.00           H  
HETATM   63  H29 UNL     1      -5.545   2.264  -1.962  1.00  0.00           H  
HETATM   64  H30 UNL     1      -6.354   0.606  -2.050  1.00  0.00           H  
HETATM   65  H31 UNL     1      -4.876   2.879   1.129  1.00  0.00           H  
HETATM   66  H32 UNL     1      -6.331   3.174   0.182  1.00  0.00           H  
HETATM   67  H33 UNL     1      -6.517   2.155   1.605  1.00  0.00           H  
HETATM   68  H34 UNL     1      -6.179  -1.892   1.406  1.00  0.00           H  
HETATM   69  H35 UNL     1      -5.716  -1.946  -0.282  1.00  0.00           H  
HETATM   70  H36 UNL     1      -4.110  -1.585   2.169  1.00  0.00           H  
HETATM   71  H37 UNL     1      -3.613  -1.991   0.511  1.00  0.00           H  
HETATM   72  H38 UNL     1      -3.213   0.082   2.990  1.00  0.00           H  
HETATM   73  H39 UNL     1      -4.674   0.955   2.545  1.00  0.00           H  
HETATM   74  H40 UNL     1      -3.083   1.769   2.259  1.00  0.00           H  
HETATM   75  H41 UNL     1      -1.365   0.690   2.399  1.00  0.00           H  
HETATM   76  H42 UNL     1       0.757  -0.478   1.867  1.00  0.00           H  
HETATM   77  H43 UNL     1       0.747   1.199   1.207  1.00  0.00           H  
HETATM   78  H44 UNL     1       1.244   1.753  -0.749  1.00  0.00           H  
HETATM   79  H45 UNL     1      -0.440   1.373  -1.042  1.00  0.00           H  
HETATM   80  H46 UNL     1       0.687   0.802  -2.253  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   33   50
CONECT   12   13   51   52
CONECT   13   14   15   53
CONECT   14   54
CONECT   15   16   17   33
CONECT   16   55   56   57
CONECT   17   18   18   30
CONECT   18   19   58
CONECT   19   20   59   60
CONECT   20   21   28   61
CONECT   21   22   23   24
CONECT   22   62   63   64
CONECT   23   65   66   67
CONECT   24   25   25   26
CONECT   26   27   68   69
CONECT   27   28   70   71
CONECT   28   29   30
CONECT   29   72   73   74
CONECT   30   31   31
CONECT   31   32   75
CONECT   32   33   76   77
CONECT   33   34
CONECT   34   78   79   80
END

HMDB0035327
     RDKit          3D
Ganoderiol B
 80 83  0  0  0  0  0  0  0  0999 V2000
    3.6195    0.4161   -0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1576   -0.7202    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065   -0.4800    1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807   -0.3060    1.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5725    0.7933    1.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6222    0.8477    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401    2.2046   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2732    3.1649    0.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4267   -0.3090   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395   -1.5463    0.3964 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8093   -1.1521   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2765   -2.3395    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2120   -2.3808    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0007   -2.4070    1.2033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4308   -1.2404   -0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1000   -1.7785   -2.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7442   -0.5705   -0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5957   -0.4083   -1.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8993    0.2747   -1.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1314    0.8600   -0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5912    1.1810   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1535    1.5017   -1.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8101    2.4104    0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2643   -0.0072    0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4270    0.1099    0.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5981   -1.3007    0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1760   -1.2497    1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5173    0.0936    0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6042    0.8191    2.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753   -0.0440    0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0994    0.2994    1.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3130    0.1593    1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463   -0.2590   -0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6225    0.9684   -1.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555    0.5116   -1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6105    0.1811   -1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871    1.4076   -0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8226   -1.6039   -0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9358    0.4855    1.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974   -1.3108    2.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9631   -0.2472    2.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3391   -1.2998    1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1166    1.8066    1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0392    2.1813   -1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631    2.2821    0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5467    4.0307    0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4993   -0.3395   -1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5206   -0.1582    0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6426   -2.0051    1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9170   -1.5067   -1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155   -3.2402   -0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5058   -2.3132    1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3825   -3.3678   -0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482   -2.5481    2.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0595   -2.2174   -2.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5321   -2.7213   -2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2842   -1.0853   -2.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3808   -0.7639   -2.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9723    1.0602   -2.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6688   -0.4913   -1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6083    1.8656   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1684    1.9918   -1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5454    2.2639   -1.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3542    0.6059   -2.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8760    2.8794    1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3308    3.1743    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5166    2.1552    1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1791   -1.8923    1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7163   -1.9462   -0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1097   -1.5847    2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6127   -1.9910    0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2134    0.0824    2.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6743    0.9554    2.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0826    1.7695    2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3649    0.6898    2.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7574   -0.4781    1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.1990    1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437    1.7530   -0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400    1.3730   -1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6867    0.8020   -2.2526 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
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 11  1  0
 33 15  1  0
 30 17  1  0
 28 20  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
 14 54  1  0
 16 55  1  0
 16 56  1  0
 16 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 34 78  1  0
 34 79  1  0
 34 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
15alpha,26,27-Trihydroxy-5alpha-lanosta-7,9(11),24-trien-3-one	HMDB

Chemical Formula

C₃₀H₄₆O₄

Average Molecular Weight

470.6838

Monoisotopic Molecular Weight

470.33960996

IUPAC Name

12-hydroxy-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

12-hydroxy-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

106518-62-1

SMILES

CC(CCC=C(CO)CO)C1CC(O)C2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C

InChI Identifier

InChI=1S/C30H46O4/c1-19(8-7-9-20(17-31)18-32)23-16-26(34)30(6)22-10-11-24-27(2,3)25(33)13-14-28(24,4)21(22)12-15-29(23,30)5/h9-10,12,19,23-24,26,31-32,34H,7-8,11,13-18H2,1-6H3

InChI Key

SZCAPUAJXOKPIR-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
26-hydroxysteroid
Dihydroxy bile acid, alcohol, or derivatives
Cholane-skeleton
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
3-oxo-delta-7-steroid
3-oxosteroid
15-hydroxysteroid
Hydroxysteroid
Oxosteroid
Delta-7-steroid
Steroid
Fatty alcohol
Fatty acyl
Cyclic alcohol
Secondary alcohol
Cyclic ketone
Ketone
Primary alcohol
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0035327)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035327)

Source

Endogenous

Endogenous (HMDB: HMDB0035327)

Plant

Plant (HMDB: HMDB0035327)

Animal

Animal (HMDB: HMDB0035327)

Exogenous

Food

Food (HMDB: HMDB0035327)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035327)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035327)

Cellular process

Cell signaling (HMDB: HMDB0035327)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035327)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035327)

Nutrient

Nutrient (HMDB: HMDB0035327)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035327)

Emulsifier (HMDB: HMDB0035327)

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	0.0073 g/L	ALOGPS
logP	5.58	ALOGPS
logP	4.12	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	14.8	ChemAxon
pKa (Strongest Basic)	-0.44	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	139.9 m³·mol⁻¹	ChemAxon
Polarizability	55.55 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]+	210.226	31661259
DarkChem	[M-H]-	203.287	31661259
DeepCCS	[M-2H]-	250.163	30932474
DeepCCS	[M+Na]+	225.518	30932474
AllCCS	[M+H]+	215.8	32859911
AllCCS	[M+H-H2O]+	214.1	32859911
AllCCS	[M+NH4]+	217.4	32859911
AllCCS	[M+Na]+	217.9	32859911
AllCCS	[M-H]-	216.1	32859911
AllCCS	[M+Na-2H]-	218.6	32859911
AllCCS	[M+HCOO]-	221.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ganoderiol B	CC(CCC=C(CO)CO)C1CC(O)C2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	3883.4	Standard polar	33892256
Ganoderiol B	CC(CCC=C(CO)CO)C1CC(O)C2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	3657.8	Standard non polar	33892256
Ganoderiol B	CC(CCC=C(CO)CO)C1CC(O)C2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	4165.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ganoderiol B,1TMS,isomer #1	CC(CCC=C(CO)CO[Si](C)(C)C)C1CC(O)C2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	3939.8	Semi standard non polar	33892256
Ganoderiol B,1TMS,isomer #2	CC(CCC=C(CO)CO)C1CC(O[Si](C)(C)C)C2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	3896.7	Semi standard non polar	33892256
Ganoderiol B,1TMS,isomer #3	CC(CCC=C(CO)CO)C1CC(O)C2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C)=CCC4(C)C3=CCC12C	3861.5	Semi standard non polar	33892256
Ganoderiol B,2TMS,isomer #1	CC(CCC=C(CO[Si](C)(C)C)CO[Si](C)(C)C)C1CC(O)C2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	3929.1	Semi standard non polar	33892256
Ganoderiol B,2TMS,isomer #2	CC(CCC=C(CO)CO[Si](C)(C)C)C1CC(O[Si](C)(C)C)C2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	3822.9	Semi standard non polar	33892256
Ganoderiol B,2TMS,isomer #3	CC(CCC=C(CO)CO[Si](C)(C)C)C1CC(O)C2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C)=CCC4(C)C3=CCC12C	3818.4	Semi standard non polar	33892256
Ganoderiol B,2TMS,isomer #4	CC(CCC=C(CO)CO)C1CC(O[Si](C)(C)C)C2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C)=CCC4(C)C3=CCC12C	3740.4	Semi standard non polar	33892256
Ganoderiol B,3TMS,isomer #1	CC(CCC=C(CO[Si](C)(C)C)CO[Si](C)(C)C)C1CC(O[Si](C)(C)C)C2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	3758.8	Semi standard non polar	33892256
Ganoderiol B,3TMS,isomer #2	CC(CCC=C(CO[Si](C)(C)C)CO[Si](C)(C)C)C1CC(O)C2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C)=CCC4(C)C3=CCC12C	3773.1	Semi standard non polar	33892256
Ganoderiol B,3TMS,isomer #3	CC(CCC=C(CO)CO[Si](C)(C)C)C1CC(O[Si](C)(C)C)C2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C)=CCC4(C)C3=CCC12C	3674.3	Semi standard non polar	33892256
Ganoderiol B,4TMS,isomer #1	CC(CCC=C(CO[Si](C)(C)C)CO[Si](C)(C)C)C1CC(O[Si](C)(C)C)C2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C)=CCC4(C)C3=CCC12C	3604.9	Semi standard non polar	33892256
Ganoderiol B,4TMS,isomer #1	CC(CCC=C(CO[Si](C)(C)C)CO[Si](C)(C)C)C1CC(O[Si](C)(C)C)C2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C)=CCC4(C)C3=CCC12C	3678.7	Standard non polar	33892256
Ganoderiol B,1TBDMS,isomer #1	CC(CCC=C(CO)CO[Si](C)(C)C(C)(C)C)C1CC(O)C2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	4180.7	Semi standard non polar	33892256
Ganoderiol B,1TBDMS,isomer #2	CC(CCC=C(CO)CO)C1CC(O[Si](C)(C)C(C)(C)C)C2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	4121.2	Semi standard non polar	33892256
Ganoderiol B,1TBDMS,isomer #3	CC(CCC=C(CO)CO)C1CC(O)C2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3=CCC12C	4087.7	Semi standard non polar	33892256
Ganoderiol B,2TBDMS,isomer #1	CC(CCC=C(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)C1CC(O)C2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	4411.4	Semi standard non polar	33892256
Ganoderiol B,2TBDMS,isomer #2	CC(CCC=C(CO)CO[Si](C)(C)C(C)(C)C)C1CC(O[Si](C)(C)C(C)(C)C)C2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	4284.3	Semi standard non polar	33892256
Ganoderiol B,2TBDMS,isomer #3	CC(CCC=C(CO)CO[Si](C)(C)C(C)(C)C)C1CC(O)C2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3=CCC12C	4286.7	Semi standard non polar	33892256
Ganoderiol B,2TBDMS,isomer #4	CC(CCC=C(CO)CO)C1CC(O[Si](C)(C)C(C)(C)C)C2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3=CCC12C	4200.8	Semi standard non polar	33892256
Ganoderiol B,3TBDMS,isomer #1	CC(CCC=C(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)C1CC(O[Si](C)(C)C(C)(C)C)C2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	4462.2	Semi standard non polar	33892256
Ganoderiol B,3TBDMS,isomer #2	CC(CCC=C(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)C1CC(O)C2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3=CCC12C	4443.6	Semi standard non polar	33892256
Ganoderiol B,3TBDMS,isomer #3	CC(CCC=C(CO)CO[Si](C)(C)C(C)(C)C)C1CC(O[Si](C)(C)C(C)(C)C)C2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3=CCC12C	4356.5	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 B GC-MS (Non-derivatized) - 70eV, Positive	splash10-05dl-0021900000-8bcc7443f57dc124f98b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderiol B GC-MS (3 TMS) - 70eV, Positive	splash10-00di-1031149000-057f73ba6fd9bcc1ec69	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderiol B GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderiol B 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 B 10V, Positive-QTOF	splash10-0uk9-0001900000-0a469272a45b5ea648d8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol B 20V, Positive-QTOF	splash10-0f79-1105900000-7a6b5169384a4f7d68e7	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol B 40V, Positive-QTOF	splash10-0kbr-6419300000-77fe8943b0cd528eab15	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol B 10V, Negative-QTOF	splash10-014i-0000900000-7eda98186f9f5fb677ad	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol B 20V, Negative-QTOF	splash10-0fy9-0000900000-c4b5fb7257ee98a4211b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol B 40V, Negative-QTOF	splash10-00di-2001900000-b18348901126faae1ab8	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol B 10V, Negative-QTOF	splash10-001i-0000900000-e683c732454d228d8604	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol B 20V, Negative-QTOF	splash10-00di-0000900000-e27436be5ff779bd2aeb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol B 40V, Negative-QTOF	splash10-0600-0103900000-1b79ad7b8231828affe7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol B 10V, Positive-QTOF	splash10-08mi-2906700000-f139b19cf24414f54b66	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol B 20V, Positive-QTOF	splash10-074i-2309700000-4c959ad9f72fa619a292	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol B 40V, Positive-QTOF	splash10-0540-9202000000-f1579d174f030d980801	2021-09-23	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

FDB013997

KNApSAcK ID

C00023858

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

78188408

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 B (HMDB0035327)

MOL for HMDB0035327 (Ganoderiol B)

3D MOL for HMDB0035327 (Ganoderiol B)

3D SDF for HMDB0035327 (Ganoderiol B)

3D-SDF for HMDB0035327 (Ganoderiol B)

PDB for HMDB0035327 (Ganoderiol B)

3D PDB for HMDB0035327 (Ganoderiol B)

SMILES for HMDB0035327 (Ganoderiol B)

INCHI for HMDB0035327 (Ganoderiol B)

Structure for HMDB0035327 (Ganoderiol B)

3D Structure for HMDB0035327 (Ganoderiol B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra