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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:56:52 UTC

Update Date

2022-03-07 02:53:38 UTC

HMDB ID

HMDB0033234

Secondary Accession Numbers

HMDB33234

Metabolite Identification

Common Name

Ganoderic acid beta

Description

Ganoderic acid beta, also known as ganoderate b, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on Ganoderic acid beta.

Structure

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


  Mrv0541 05061307002D          

 36 39  0  0  0  0            999 V2000
   -1.6810    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0719   -2.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119    3.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7094    2.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    2.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592   -1.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528   -0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483   -1.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    0.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547   -2.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9438   -3.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    0.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081    3.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230    3.0489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1265   -3.3905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4501   -3.9290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 12 11  1  0  0  0  0
 16  1  1  0  0  0  0
 16  9  1  0  0  0  0
 17  2  1  0  0  0  0
 17 10  2  0  0  0  0
 18 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 14  1  0  0  0  0
 22 11  1  0  0  0  0
 23 13  1  0  0  0  0
 24 20  1  0  0  0  0
 25 19  1  0  0  0  0
 25 24  2  0  0  0  0
 26 17  1  0  0  0  0
 27  3  1  0  0  0  0
 27  4  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28  5  1  0  0  0  0
 28 12  1  0  0  0  0
 28 21  1  0  0  0  0
 28 24  1  0  0  0  0
 29  6  1  0  0  0  0
 29 15  1  0  0  0  0
 29 18  1  0  0  0  0
 30  7  1  0  0  0  0
 30 23  1  0  0  0  0
 30 25  1  0  0  0  0
 30 29  1  0  0  0  0
 31 19  1  0  0  0  0
 32 20  2  0  0  0  0
 33 22  1  0  0  0  0
 34 23  2  0  0  0  0
 35 26  2  0  0  0  0
 36 26  1  0  0  0  0
M  END

HMDB0033234
     RDKit          3D
Ganoderic acid beta
 80 83  0  0  0  0  0  0  0  0999 V2000
    7.6202    0.6040    0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9529    1.4435   -0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6580    1.3334   -0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8536    0.3630    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2327   -0.5855   -0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1339   -1.4532    0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0465   -0.5945    1.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6233   -0.9411    2.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2130   -1.0361    3.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1189   -1.1298    0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7439   -2.5153    0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2373   -0.1728    0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6026    0.2375   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5390    0.3651   -1.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7783    0.5941   -2.8070 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8473    0.1940   -1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932   -1.1096   -0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4973   -2.1789   -1.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0159    0.5354   -0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1530    1.1862   -2.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7115   -0.7974   -1.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0456    1.2649    0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3826    1.5697    1.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8973    2.2717   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5827    1.4243    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7258    1.5656    1.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9647    0.3392    1.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6453   -0.5987    2.4532 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6989    2.3812   -1.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1295    3.0774   -2.2010 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0730    2.5154   -1.1762 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1694    0.8226    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5824   -0.4767    0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6907    0.8972    0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0943    1.9032   -1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5194   -0.2074    0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8492    0.0160   -1.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1420   -1.1091   -1.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2099   -2.4308   -1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5038   -1.8701    1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7248   -3.3537    0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2260   -2.7426    0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695   -2.5146    0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0011    0.4790    1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5347   -2.5102    1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2750   -2.7236   -0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051   -3.3146    0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9721    1.0153   -0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863    0.2676   -1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5261   -3.1907   -0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382   -2.1513   -2.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4780   -1.9526   -1.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0860    0.4540   -3.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3230   -1.2261   -2.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4351   -1.5113   -0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5192   -0.0887   -2.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6276   -1.6738   -1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4711   -0.8376    0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5188   -0.6541    0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2026    2.6138    2.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5092    1.4541    1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0023    0.8132    2.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7046    2.7020    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3599    1.7836   -1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2164    3.0922   -0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3819    2.7392   -0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
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  6  8  1  0
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  9 10  1  0
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 31 32  1  0
 32 33  1  0
  2 34  1  0
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 29 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 33 79  1  0
 36 80  1  0
M  END


  Mrv0541 05061307002D          

 36 39  0  0  0  0            999 V2000
   -1.6810    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0719   -2.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119    3.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7094    2.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    2.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592   -1.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2475    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7475    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081    3.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 17 10  2  0  0  0  0
 18 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 14  1  0  0  0  0
 22 11  1  0  0  0  0
 23 13  1  0  0  0  0
 24 20  1  0  0  0  0
 25 19  1  0  0  0  0
 25 24  2  0  0  0  0
 26 17  1  0  0  0  0
 27  3  1  0  0  0  0
 27  4  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28  5  1  0  0  0  0
 28 12  1  0  0  0  0
 28 21  1  0  0  0  0
 28 24  1  0  0  0  0
 29  6  1  0  0  0  0
 29 15  1  0  0  0  0
 29 18  1  0  0  0  0
 30  7  1  0  0  0  0
 30 23  1  0  0  0  0
 30 25  1  0  0  0  0
 30 29  1  0  0  0  0
 31 19  1  0  0  0  0
 32 20  2  0  0  0  0
 33 22  1  0  0  0  0
 34 23  2  0  0  0  0
 35 26  2  0  0  0  0
 36 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033234

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CC\C=C(/C)C(O)=O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O6/c1-16(9-8-10-17(2)26(35)36)18-13-23(34)30(7)25-19(31)14-21-27(3,4)22(33)11-12-28(21,5)24(25)20(32)15-29(18,30)6/h10,16,18-19,21-22,31,33H,8-9,11-15H2,1-7H3,(H,35,36)/b17-10+

> <INCHI_KEY>
NJZMSAAKSXZIEC-LICLKQGHSA-N

> <FORMULA>
C30H44O6

> <MOLECULAR_WEIGHT>
500.6668

> <EXACT_MASS>
500.31378914

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
56.22208846597878

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-6-{5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methylhept-2-enoic acid

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
4.332987330333335

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.514662015556649

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.617606680678038

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8070061606498716

> <JCHEM_POLAR_SURFACE_AREA>
111.89999999999999

> <JCHEM_REFRACTIVITY>
139.1638

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-6-{5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methylhept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033234
     RDKit          3D
Ganoderic acid beta
 80 83  0  0  0  0  0  0  0  0999 V2000
    7.6202    0.6040    0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9529    1.4435   -0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6580    1.3334   -0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8536    0.3630    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2327   -0.5855   -0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958   -1.6582   -0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3056   -2.4842    0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1339   -1.4532    0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0465   -0.5945    1.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6233   -0.9411    2.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2130   -1.0361    3.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1189   -1.1298    0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7439   -2.5153    0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2373   -0.1728    0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6026    0.2375   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5390    0.3651   -1.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7783    0.5941   -2.8070 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8473    0.1940   -1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932   -1.1096   -0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4973   -2.1789   -1.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0159    0.5354   -0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1530    1.1862   -2.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7115   -0.7974   -1.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1941   -0.6692   -1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6416   -0.0658    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0418    0.1176    0.0904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0456    1.2649    0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3826    1.5697    1.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8973    2.2717   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5827    1.4243    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7258    1.5656    1.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9647    0.3392    1.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6453   -0.5987    2.4532 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6989    2.3812   -1.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1295    3.0774   -2.2010 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0730    2.5154   -1.1762 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1694    0.8226    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5824   -0.4767    0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6907    0.8972    0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0943    1.9032   -1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5194   -0.2074    0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1339    0.9755    0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8492    0.0160   -1.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1420   -1.1091   -1.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2099   -2.4308   -1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5038   -1.8701    1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7248   -3.3537    0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2260   -2.7426    0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695   -2.5146    0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7525   -0.9139    2.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011    0.4790    1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5347   -2.5102    1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2750   -2.7236   -0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051   -3.3146    0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9721    1.0153   -0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863    0.2676   -1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5261   -3.1907   -0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382   -2.1513   -2.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4780   -1.9526   -1.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2223    1.5541   -2.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5363    2.0788   -2.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0860    0.4540   -3.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3230   -1.2261   -2.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4351   -1.5113   -0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5192   -0.0887   -2.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6276   -1.6738   -1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4711   -0.8376    0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5188   -0.6541    0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2026    2.6138    2.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5092    1.4541    1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0023    0.8132    2.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7046    2.7020    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3599    1.7836   -1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2164    3.0922   -0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5197    2.4743   -0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3097    1.8853    2.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557    2.3879    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383    0.7064    2.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3859   -1.0546    2.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3819    2.7392   -0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 15 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  2 34  1  0
 34 35  2  0
 34 36  1  0
 19  8  1  0
 30 21  1  0
 19 12  1  0
 32 14  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 13 52  1  0
 13 53  1  0
 13 54  1  0
 18 55  1  0
 18 56  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 33 79  1  0
 36 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      -3.138   0.803   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.868  -4.481   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.929   5.737   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.791   5.064   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.897   1.123   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.200   0.373   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.764   4.702   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.977  -2.050   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.032  -0.834   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.397  -3.476   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.929   1.665   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.413   1.394   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.095   3.288   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.950   5.198   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.865   0.581   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.612   0.593   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.342  -4.692   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.667   1.809   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.434   4.926   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.381   0.852   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.943   4.020   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.452   3.114   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.180   4.152   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.904   2.301   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.911   3.478   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.762  -6.118   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.459   4.291   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.420   2.572   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.872   1.759   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.395   3.207   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.442   6.104   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.373  -0.325   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.968   3.385   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.230   5.691   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -0.236  -6.329   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -2.707  -7.334   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   17                                                            
CONECT    3   27                                                            
CONECT    4   27                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7   30                                                            
CONECT    8    9   10                                                       
CONECT    9    8   16                                                       
CONECT   10    8   17                                                       
CONECT   11   12   22                                                       
CONECT   12   11   28                                                       
CONECT   13   18   23                                                       
CONECT   14   19   21                                                       
CONECT   15   20   29                                                       
CONECT   16    1    9   18                                                  
CONECT   17    2   10   26                                                  
CONECT   18   13   16   29                                                  
CONECT   19   14   25   31                                                  
CONECT   20   15   24   32                                                  
CONECT   21   14   27   28                                                  
CONECT   22   11   27   33                                                  
CONECT   23   13   30   34                                                  
CONECT   24   20   25   28                                                  
CONECT   25   19   24   30                                                  
CONECT   26   17   35   36                                                  
CONECT   27    3    4   21   22                                             
CONECT   28    5   12   21   24                                             
CONECT   29    6   15   18   30                                             
CONECT   30    7   23   25   29                                             
CONECT   31   19                                                            
CONECT   32   20                                                            
CONECT   33   22                                                            
CONECT   34   23                                                            
CONECT   35   26                                                            
CONECT   36   26                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0033234
HETATM    1  C1  UNL     1       7.620   0.604   0.503  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.953   1.444  -0.527  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.658   1.333  -0.702  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.854   0.363   0.136  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.233  -0.585  -0.849  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.396  -1.658  -0.303  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.306  -2.484   0.643  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.134  -1.453   0.351  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.047  -0.595   1.586  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.623  -0.941   2.008  1.00  0.00           C  
HETATM   11  O1  UNL     1       0.213  -1.036   3.133  1.00  0.00           O  
HETATM   12  C11 UNL     1      -0.119  -1.130   0.762  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.744  -2.515   0.800  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.237  -0.173   0.552  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.603   0.238  -0.641  1.00  0.00           C  
HETATM   16  C15 UNL     1      -0.539   0.365  -1.630  1.00  0.00           C  
HETATM   17  O2  UNL     1      -0.778   0.594  -2.807  1.00  0.00           O  
HETATM   18  C16 UNL     1       0.847   0.194  -1.089  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.893  -1.110  -0.381  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.497  -2.179  -1.395  1.00  0.00           C  
HETATM   21  C19 UNL     1      -3.016   0.535  -0.931  1.00  0.00           C  
HETATM   22  C20 UNL     1      -3.153   1.186  -2.322  1.00  0.00           C  
HETATM   23  C21 UNL     1      -3.711  -0.797  -1.103  1.00  0.00           C  
HETATM   24  C22 UNL     1      -5.194  -0.669  -1.189  1.00  0.00           C  
HETATM   25  C23 UNL     1      -5.642  -0.066   0.113  1.00  0.00           C  
HETATM   26  O3  UNL     1      -7.042   0.118   0.090  1.00  0.00           O  
HETATM   27  C24 UNL     1      -5.046   1.265   0.403  1.00  0.00           C  
HETATM   28  C25 UNL     1      -5.383   1.570   1.872  1.00  0.00           C  
HETATM   29  C26 UNL     1      -5.897   2.272  -0.390  1.00  0.00           C  
HETATM   30  C27 UNL     1      -3.583   1.424   0.107  1.00  0.00           C  
HETATM   31  C28 UNL     1      -2.726   1.566   1.356  1.00  0.00           C  
HETATM   32  C29 UNL     1      -1.965   0.339   1.737  1.00  0.00           C  
HETATM   33  O4  UNL     1      -2.645  -0.599   2.453  1.00  0.00           O  
HETATM   34  C30 UNL     1       7.699   2.381  -1.343  1.00  0.00           C  
HETATM   35  O5  UNL     1       7.129   3.077  -2.201  1.00  0.00           O  
HETATM   36  O6  UNL     1       9.073   2.515  -1.176  1.00  0.00           O  
HETATM   37  H1  UNL     1       7.169   0.823   1.492  1.00  0.00           H  
HETATM   38  H2  UNL     1       7.582  -0.477   0.265  1.00  0.00           H  
HETATM   39  H3  UNL     1       8.691   0.897   0.544  1.00  0.00           H  
HETATM   40  H4  UNL     1       5.094   1.903  -1.426  1.00  0.00           H  
HETATM   41  H5  UNL     1       5.519  -0.207   0.815  1.00  0.00           H  
HETATM   42  H6  UNL     1       4.134   0.976   0.673  1.00  0.00           H  
HETATM   43  H7  UNL     1       3.849   0.016  -1.679  1.00  0.00           H  
HETATM   44  H8  UNL     1       5.142  -1.109  -1.326  1.00  0.00           H  
HETATM   45  H9  UNL     1       3.210  -2.431  -1.141  1.00  0.00           H  
HETATM   46  H10 UNL     1       4.504  -1.870   1.531  1.00  0.00           H  
HETATM   47  H11 UNL     1       3.725  -3.354   0.953  1.00  0.00           H  
HETATM   48  H12 UNL     1       5.226  -2.743   0.106  1.00  0.00           H  
HETATM   49  H13 UNL     1       1.869  -2.515   0.803  1.00  0.00           H  
HETATM   50  H14 UNL     1       2.752  -0.914   2.341  1.00  0.00           H  
HETATM   51  H15 UNL     1       2.001   0.479   1.411  1.00  0.00           H  
HETATM   52  H16 UNL     1      -1.535  -2.510   1.586  1.00  0.00           H  
HETATM   53  H17 UNL     1      -1.275  -2.724  -0.150  1.00  0.00           H  
HETATM   54  H18 UNL     1       0.005  -3.315   0.981  1.00  0.00           H  
HETATM   55  H19 UNL     1       0.972   1.015  -0.339  1.00  0.00           H  
HETATM   56  H20 UNL     1       1.586   0.268  -1.914  1.00  0.00           H  
HETATM   57  H21 UNL     1       0.526  -3.191  -0.983  1.00  0.00           H  
HETATM   58  H22 UNL     1       1.238  -2.151  -2.241  1.00  0.00           H  
HETATM   59  H23 UNL     1      -0.478  -1.953  -1.857  1.00  0.00           H  
HETATM   60  H24 UNL     1      -4.222   1.554  -2.335  1.00  0.00           H  
HETATM   61  H25 UNL     1      -2.536   2.079  -2.418  1.00  0.00           H  
HETATM   62  H26 UNL     1      -3.086   0.454  -3.125  1.00  0.00           H  
HETATM   63  H27 UNL     1      -3.323  -1.226  -2.060  1.00  0.00           H  
HETATM   64  H28 UNL     1      -3.435  -1.511  -0.311  1.00  0.00           H  
HETATM   65  H29 UNL     1      -5.519  -0.089  -2.070  1.00  0.00           H  
HETATM   66  H30 UNL     1      -5.628  -1.674  -1.285  1.00  0.00           H  
HETATM   67  H31 UNL     1      -5.471  -0.838   0.898  1.00  0.00           H  
HETATM   68  H32 UNL     1      -7.519  -0.654   0.484  1.00  0.00           H  
HETATM   69  H33 UNL     1      -5.203   2.614   2.132  1.00  0.00           H  
HETATM   70  H34 UNL     1      -6.509   1.454   1.907  1.00  0.00           H  
HETATM   71  H35 UNL     1      -5.002   0.813   2.555  1.00  0.00           H  
HETATM   72  H36 UNL     1      -6.705   2.702   0.201  1.00  0.00           H  
HETATM   73  H37 UNL     1      -6.360   1.784  -1.272  1.00  0.00           H  
HETATM   74  H38 UNL     1      -5.216   3.092  -0.683  1.00  0.00           H  
HETATM   75  H39 UNL     1      -3.520   2.474  -0.341  1.00  0.00           H  
HETATM   76  H40 UNL     1      -3.310   1.885   2.225  1.00  0.00           H  
HETATM   77  H41 UNL     1      -1.956   2.388   1.225  1.00  0.00           H  
HETATM   78  H42 UNL     1      -1.138   0.706   2.426  1.00  0.00           H  
HETATM   79  H43 UNL     1      -3.386  -1.055   2.035  1.00  0.00           H  
HETATM   80  H44 UNL     1       9.382   2.739  -0.223  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    3   34
CONECT    3    4   40
CONECT    4    5   41   42
CONECT    5    6   43   44
CONECT    6    7    8   45
CONECT    7   46   47   48
CONECT    8    9   19   49
CONECT    9   10   50   51
CONECT   10   11   11   12
CONECT   12   13   14   19
CONECT   13   52   53   54
CONECT   14   15   15   32
CONECT   15   16   21
CONECT   16   17   17   18
CONECT   18   19   55   56
CONECT   19   20
CONECT   20   57   58   59
CONECT   21   22   23   30
CONECT   22   60   61   62
CONECT   23   24   63   64
CONECT   24   25   65   66
CONECT   25   26   27   67
CONECT   26   68
CONECT   27   28   29   30
CONECT   28   69   70   71
CONECT   29   72   73   74
CONECT   30   31   75
CONECT   31   32   76   77
CONECT   32   33   78
CONECT   33   79
CONECT   34   35   35   36
CONECT   36   80
END

HMDB0033234
     RDKit          3D
Ganoderic acid beta
 80 83  0  0  0  0  0  0  0  0999 V2000
    7.6202    0.6040    0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9529    1.4435   -0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6580    1.3334   -0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8536    0.3630    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2327   -0.5855   -0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958   -1.6582   -0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3056   -2.4842    0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1339   -1.4532    0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0465   -0.5945    1.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6233   -0.9411    2.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2130   -1.0361    3.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1189   -1.1298    0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7439   -2.5153    0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2373   -0.1728    0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6026    0.2375   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5390    0.3651   -1.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7783    0.5941   -2.8070 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8473    0.1940   -1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932   -1.1096   -0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4973   -2.1789   -1.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0159    0.5354   -0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1530    1.1862   -2.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7115   -0.7974   -1.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1941   -0.6692   -1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6416   -0.0658    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0418    0.1176    0.0904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0456    1.2649    0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3826    1.5697    1.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8973    2.2717   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5827    1.4243    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7258    1.5656    1.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9647    0.3392    1.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6453   -0.5987    2.4532 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6989    2.3812   -1.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1295    3.0774   -2.2010 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0730    2.5154   -1.1762 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1694    0.8226    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5824   -0.4767    0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6907    0.8972    0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0943    1.9032   -1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5194   -0.2074    0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1339    0.9755    0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8492    0.0160   -1.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1420   -1.1091   -1.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2099   -2.4308   -1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5038   -1.8701    1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7248   -3.3537    0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2260   -2.7426    0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695   -2.5146    0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7525   -0.9139    2.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011    0.4790    1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5347   -2.5102    1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2750   -2.7236   -0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051   -3.3146    0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9721    1.0153   -0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863    0.2676   -1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5261   -3.1907   -0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382   -2.1513   -2.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4780   -1.9526   -1.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2223    1.5541   -2.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5363    2.0788   -2.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0860    0.4540   -3.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3230   -1.2261   -2.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4351   -1.5113   -0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5192   -0.0887   -2.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6276   -1.6738   -1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4711   -0.8376    0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5188   -0.6541    0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2026    2.6138    2.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5092    1.4541    1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0023    0.8132    2.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7046    2.7020    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3599    1.7836   -1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2164    3.0922   -0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5197    2.4743   -0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3097    1.8853    2.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557    2.3879    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383    0.7064    2.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3859   -1.0546    2.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3819    2.7392   -0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 15 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  2 34  1  0
 34 35  2  0
 34 36  1  0
 19  8  1  0
 30 21  1  0
 19 12  1  0
 32 14  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 13 52  1  0
 13 53  1  0
 13 54  1  0
 18 55  1  0
 18 56  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 33 79  1  0
 36 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ganoderate b	Generator
Ganoderate beta	Generator
Ganoderate β	Generator
Ganoderic acid b	Generator
Ganoderic acid β	Generator
Ganoderic acid b?	HMDB
(2E)-6-{5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methylhept-2-enoate	Generator

Chemical Formula

C₃₀H₄₄O₆

Average Molecular Weight

500.6668

Monoisotopic Molecular Weight

500.31378914

IUPAC Name

(2E)-6-{5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methylhept-2-enoic acid

Traditional Name

(2E)-6-{5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methylhept-2-enoic acid

CAS Registry Number

217476-76-1

SMILES

CC(CC\C=C(/C)C(O)=O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O

InChI Identifier

InChI=1S/C30H44O6/c1-16(9-8-10-17(2)26(35)36)18-13-23(34)30(7)25-19(31)14-21-27(3,4)22(33)11-12-28(21,5)24(25)20(32)15-29(18,30)6/h10,16,18-19,21-22,31,33H,8-9,11-15H2,1-7H3,(H,35,36)/b17-10+

InChI Key

NJZMSAAKSXZIEC-LICLKQGHSA-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
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid acid
3-hydroxysteroid
Hydroxysteroid
11-oxosteroid
7-hydroxysteroid
15-oxosteroid
Oxosteroid
Steroid
Medium-chain fatty acid
Hydroxy fatty acid
Cyclohexenone
Unsaturated fatty acid
Fatty acid
Fatty acyl
Cyclic alcohol
Secondary alcohol
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carboxylic acid
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Organic oxide
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033234)

Source

Endogenous

Endogenous (HMDB: HMDB0033234)

Plant

Plant (HMDB: HMDB0033234)

Animal

Animal (HMDB: HMDB0033234)

Exogenous

Food

Food (HMDB: HMDB0033234)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0033234)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0033234)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0033234)

Lipid metabolism pathway (HMDB: HMDB0033234)

Cellular process

Cell signaling (HMDB: HMDB0033234)

Biochemical process

Lipid transport (HMDB: HMDB0033234)

Role

Biological role

Energy source (HMDB: HMDB0033234)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033234)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	187 - 189 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0052 g/L	ALOGPS
logP	4.45	ALOGPS
logP	4.33	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	4.62	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	111.9 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	139.16 m³·mol⁻¹	ChemAxon
Polarizability	56.22 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	215.576	31661259
DarkChem	[M-H]-	212.208	31661259
DeepCCS	[M-2H]-	250.632	30932474
DeepCCS	[M+Na]+	226.056	30932474
AllCCS	[M+H]+	219.5	32859911
AllCCS	[M+H-H2O]+	218.0	32859911
AllCCS	[M+NH4]+	221.0	32859911
AllCCS	[M+Na]+	221.4	32859911
AllCCS	[M-H]-	220.8	32859911
AllCCS	[M+Na-2H]-	223.5	32859911
AllCCS	[M+HCOO]-	226.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.08 minutes	32390414
Predicted by Siyang on May 30, 2022	14.9145 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.12 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3150.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	177.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	230.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	164.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	173.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	648.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	658.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	93.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1205.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	628.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1647.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	380.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	502.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	208.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	214.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ganoderic acid beta	CC(CC\C=C(/C)C(O)=O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	4777.9	Standard polar	33892256
Ganoderic acid beta	CC(CC\C=C(/C)C(O)=O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	3464.1	Standard non polar	33892256
Ganoderic acid beta	CC(CC\C=C(/C)C(O)=O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	4021.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ganoderic acid beta,1TMS,isomer #1	C/C(=C\CCC(C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O)C(=O)O[Si](C)(C)C	3996.0	Semi standard non polar	33892256
Ganoderic acid beta,1TMS,isomer #2	C/C(=C\CCC(C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O)C(=O)O	4079.3	Semi standard non polar	33892256
Ganoderic acid beta,1TMS,isomer #3	C/C(=C\CCC(C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C)C(=O)O	4058.2	Semi standard non polar	33892256
Ganoderic acid beta,1TMS,isomer #4	C/C(=C\CCC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O)C(=O)O	3947.9	Semi standard non polar	33892256
Ganoderic acid beta,1TMS,isomer #5	C/C(=C\CCC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O)C(=O)O	3958.0	Semi standard non polar	33892256
Ganoderic acid beta,2TMS,isomer #1	C/C(=C\CCC(C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O)C(=O)O[Si](C)(C)C	3909.5	Semi standard non polar	33892256
Ganoderic acid beta,2TMS,isomer #10	C/C(=C\CCC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O)C(=O)O	3726.6	Semi standard non polar	33892256
Ganoderic acid beta,2TMS,isomer #2	C/C(=C\CCC(C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3896.6	Semi standard non polar	33892256
Ganoderic acid beta,2TMS,isomer #3	C/C(=C\CCC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O)C(=O)O[Si](C)(C)C	3780.9	Semi standard non polar	33892256
Ganoderic acid beta,2TMS,isomer #4	C/C(=C\CCC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O)C(=O)O[Si](C)(C)C	3795.4	Semi standard non polar	33892256
Ganoderic acid beta,2TMS,isomer #5	C/C(=C\CCC(C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C)C(=O)O	3961.5	Semi standard non polar	33892256
Ganoderic acid beta,2TMS,isomer #6	C/C(=C\CCC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O)C(=O)O	3816.1	Semi standard non polar	33892256
Ganoderic acid beta,2TMS,isomer #7	C/C(=C\CCC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O)C(=O)O	3840.1	Semi standard non polar	33892256
Ganoderic acid beta,2TMS,isomer #8	C/C(=C\CCC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C)C(=O)O	3817.3	Semi standard non polar	33892256
Ganoderic acid beta,2TMS,isomer #9	C/C(=C\CCC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C)C(=O)O	3805.7	Semi standard non polar	33892256
Ganoderic acid beta,3TMS,isomer #1	C/C(=C\CCC(C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3792.1	Semi standard non polar	33892256
Ganoderic acid beta,3TMS,isomer #10	C/C(=C\CCC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C)C(=O)O	3603.5	Semi standard non polar	33892256
Ganoderic acid beta,3TMS,isomer #2	C/C(=C\CCC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O)C(=O)O[Si](C)(C)C	3681.1	Semi standard non polar	33892256
Ganoderic acid beta,3TMS,isomer #3	C/C(=C\CCC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O)C(=O)O[Si](C)(C)C	3703.0	Semi standard non polar	33892256
Ganoderic acid beta,3TMS,isomer #4	C/C(=C\CCC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3678.3	Semi standard non polar	33892256
Ganoderic acid beta,3TMS,isomer #5	C/C(=C\CCC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3668.0	Semi standard non polar	33892256
Ganoderic acid beta,3TMS,isomer #6	C/C(=C\CCC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O)C(=O)O[Si](C)(C)C	3604.7	Semi standard non polar	33892256
Ganoderic acid beta,3TMS,isomer #7	C/C(=C\CCC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C)C(=O)O	3709.3	Semi standard non polar	33892256
Ganoderic acid beta,3TMS,isomer #8	C/C(=C\CCC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C)C(=O)O	3705.9	Semi standard non polar	33892256
Ganoderic acid beta,3TMS,isomer #9	C/C(=C\CCC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O)C(=O)O	3617.9	Semi standard non polar	33892256
Ganoderic acid beta,4TMS,isomer #1	C/C(=C\CCC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3598.4	Semi standard non polar	33892256
Ganoderic acid beta,4TMS,isomer #1	C/C(=C\CCC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3589.6	Standard non polar	33892256
Ganoderic acid beta,4TMS,isomer #2	C/C(=C\CCC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3598.5	Semi standard non polar	33892256
Ganoderic acid beta,4TMS,isomer #2	C/C(=C\CCC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3739.4	Standard non polar	33892256
Ganoderic acid beta,4TMS,isomer #3	C/C(=C\CCC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O)C(=O)O[Si](C)(C)C	3537.5	Semi standard non polar	33892256
Ganoderic acid beta,4TMS,isomer #3	C/C(=C\CCC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O)C(=O)O[Si](C)(C)C	3586.8	Standard non polar	33892256
Ganoderic acid beta,4TMS,isomer #4	C/C(=C\CCC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3530.0	Semi standard non polar	33892256
Ganoderic acid beta,4TMS,isomer #4	C/C(=C\CCC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3597.9	Standard non polar	33892256
Ganoderic acid beta,4TMS,isomer #5	C/C(=C\CCC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C)C(=O)O	3550.6	Semi standard non polar	33892256
Ganoderic acid beta,4TMS,isomer #5	C/C(=C\CCC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C)C(=O)O	3572.6	Standard non polar	33892256
Ganoderic acid beta,5TMS,isomer #1	C/C(=C\CCC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3480.3	Semi standard non polar	33892256
Ganoderic acid beta,5TMS,isomer #1	C/C(=C\CCC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3582.4	Standard non polar	33892256
Ganoderic acid beta,1TBDMS,isomer #1	C/C(=C\CCC(C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O)C(=O)O[Si](C)(C)C(C)(C)C	4235.6	Semi standard non polar	33892256
Ganoderic acid beta,1TBDMS,isomer #2	C/C(=C\CCC(C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O)C(=O)O	4313.2	Semi standard non polar	33892256
Ganoderic acid beta,1TBDMS,isomer #3	C/C(=C\CCC(C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C)C(=O)O	4295.6	Semi standard non polar	33892256
Ganoderic acid beta,1TBDMS,isomer #4	C/C(=C\CCC(C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O)C(=O)O	4185.5	Semi standard non polar	33892256
Ganoderic acid beta,1TBDMS,isomer #5	C/C(=C\CCC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O)C(=O)O	4202.4	Semi standard non polar	33892256
Ganoderic acid beta,2TBDMS,isomer #1	C/C(=C\CCC(C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O)C(=O)O[Si](C)(C)C(C)(C)C	4375.1	Semi standard non polar	33892256
Ganoderic acid beta,2TBDMS,isomer #10	C/C(=C\CCC(C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O)C(=O)O	4180.1	Semi standard non polar	33892256
Ganoderic acid beta,2TBDMS,isomer #2	C/C(=C\CCC(C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4363.0	Semi standard non polar	33892256
Ganoderic acid beta,2TBDMS,isomer #3	C/C(=C\CCC(C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O)C(=O)O[Si](C)(C)C(C)(C)C	4239.1	Semi standard non polar	33892256
Ganoderic acid beta,2TBDMS,isomer #4	C/C(=C\CCC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O)C(=O)O[Si](C)(C)C(C)(C)C	4241.2	Semi standard non polar	33892256
Ganoderic acid beta,2TBDMS,isomer #5	C/C(=C\CCC(C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C)C(=O)O	4434.9	Semi standard non polar	33892256
Ganoderic acid beta,2TBDMS,isomer #6	C/C(=C\CCC(C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O)C(=O)O	4283.0	Semi standard non polar	33892256
Ganoderic acid beta,2TBDMS,isomer #7	C/C(=C\CCC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O)C(=O)O	4295.7	Semi standard non polar	33892256
Ganoderic acid beta,2TBDMS,isomer #8	C/C(=C\CCC(C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C)C(=O)O	4285.8	Semi standard non polar	33892256
Ganoderic acid beta,2TBDMS,isomer #9	C/C(=C\CCC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C)C(=O)O	4272.4	Semi standard non polar	33892256
Ganoderic acid beta,3TBDMS,isomer #1	C/C(=C\CCC(C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4493.9	Semi standard non polar	33892256
Ganoderic acid beta,3TBDMS,isomer #10	C/C(=C\CCC(C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C)C(=O)O	4260.1	Semi standard non polar	33892256
Ganoderic acid beta,3TBDMS,isomer #2	C/C(=C\CCC(C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O)C(=O)O[Si](C)(C)C(C)(C)C	4363.0	Semi standard non polar	33892256
Ganoderic acid beta,3TBDMS,isomer #3	C/C(=C\CCC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O)C(=O)O[Si](C)(C)C(C)(C)C	4367.6	Semi standard non polar	33892256
Ganoderic acid beta,3TBDMS,isomer #4	C/C(=C\CCC(C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4360.9	Semi standard non polar	33892256
Ganoderic acid beta,3TBDMS,isomer #5	C/C(=C\CCC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4337.2	Semi standard non polar	33892256
Ganoderic acid beta,3TBDMS,isomer #6	C/C(=C\CCC(C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O)C(=O)O[Si](C)(C)C(C)(C)C	4209.7	Semi standard non polar	33892256
Ganoderic acid beta,3TBDMS,isomer #7	C/C(=C\CCC(C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C)C(=O)O	4393.7	Semi standard non polar	33892256
Ganoderic acid beta,3TBDMS,isomer #8	C/C(=C\CCC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C)C(=O)O	4375.3	Semi standard non polar	33892256
Ganoderic acid beta,3TBDMS,isomer #9	C/C(=C\CCC(C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O)C(=O)O	4254.1	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 - Ganoderic acid beta GC-MS (Non-derivatized) - 70eV, Positive	splash10-0540-0112900000-28153cde6ae803911826	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid beta GC-MS (2 TMS) - 70eV, Positive	splash10-004i-1122119000-a9c76fdb2b77a3fa791a	2017-10-06	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 - Ganoderic acid beta 10V, Positive-QTOF	splash10-00lr-0000910000-5dc2d515e694db00ecdf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid beta 20V, Positive-QTOF	splash10-067r-0000900000-ac13eb63143200ee77e0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid beta 40V, Positive-QTOF	splash10-0f79-2202900000-75dd06dfae4b39342ee7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid beta 10V, Negative-QTOF	splash10-0002-0000900000-6e618f5014157a83ad3e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid beta 20V, Negative-QTOF	splash10-053b-0000900000-7dbf14acf72d191619fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid beta 40V, Negative-QTOF	splash10-015i-4040900000-806d26baed82e704f894	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid beta 10V, Negative-QTOF	splash10-0002-0000900000-b8cad9c82a607991ad09	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid beta 20V, Negative-QTOF	splash10-0a70-0000900000-fd742d2459e0de41f681	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid beta 40V, Negative-QTOF	splash10-000i-2005900000-35a6e42723d37d5a58dc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid beta 10V, Positive-QTOF	splash10-0005-9202110000-af80da119d0cf96967ba	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid beta 20V, Positive-QTOF	splash10-0007-9004200000-4c03ee0d66c95bc41e0f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid beta 40V, Positive-QTOF	splash10-05mo-9014000000-1ea2da950faf810b15bc	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011249

KNApSAcK ID

C00043530

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

131751396

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1834061

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 Ganoderic acid beta (HMDB0033234)

MOL for HMDB0033234 (Ganoderic acid beta)

3D MOL for HMDB0033234 (Ganoderic acid beta)

3D SDF for HMDB0033234 (Ganoderic acid beta)

3D-SDF for HMDB0033234 (Ganoderic acid beta)

PDB for HMDB0033234 (Ganoderic acid beta)

3D PDB for HMDB0033234 (Ganoderic acid beta)

SMILES for HMDB0033234 (Ganoderic acid beta)

INCHI for HMDB0033234 (Ganoderic acid beta)

Structure for HMDB0033234 (Ganoderic acid beta)

3D Structure for HMDB0033234 (Ganoderic acid beta)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra