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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:59:53 UTC

Update Date

2022-03-07 02:56:36 UTC

HMDB ID

HMDB0040456

Secondary Accession Numbers

HMDB40456

Metabolite Identification

Common Name

Ganoderic acid Z

Description

Ganoderic acid Z, also known as ganoderate Z, 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 Z.

Structure

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


  Mrv0541 02241220032D          

 33 36  0  0  0  0            999 V2000
   -2.2912   -1.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5760   -1.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8636   -1.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8636   -0.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5760   -0.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5760    0.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8513    1.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1306    0.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0453    1.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7177    1.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2665    1.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0751    1.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6239    0.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4311    1.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2912    0.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2912   -0.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0009   -0.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7105   -0.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7105   -1.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4311   -1.7431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796   -2.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0009   -1.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5400   -2.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0577   -0.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1430   -0.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6436   -0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1318    0.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6436    0.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9104    1.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603    2.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5567   -0.0941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3653    0.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9140   -0.5397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
M  END

HMDB0040456
     RDKit          3D
Ganoderic acid Z
 81 84  0  0  0  0  0  0  0  0999 V2000
    8.5773   -1.3775    0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0885   -1.1876    0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6239    0.0277    0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2347    0.4466    1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    1.2007   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2824    1.7175    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906    2.6306    1.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906    0.7193   -0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1464   -0.5269    0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7309   -1.0572    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412   -0.1247   -0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8906   -0.6076   -2.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2420   -0.0629   -0.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8661    0.5228    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1598    1.2513    1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2835    1.4685    0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503    1.1722   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7765    2.2768   -1.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3531    0.5231    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8335    1.7866   -0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6950    0.5294    1.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2042    0.5065    1.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8116   -0.6951    1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7503   -1.7344    2.0610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2405   -1.1251   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2040   -0.7250   -1.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3018   -2.6665   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8450   -0.7323   -0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5018   -0.6567   -1.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129   -0.6148   -2.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2734   -2.3432    0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780   -2.3710    1.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9186   -3.5918    0.8984 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8857   -0.5315   -0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1472   -1.4725    1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6292   -2.3121   -0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3904    0.8142    0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234    1.1230    1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6020   -0.3658    1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4130    2.0357   -0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7754    0.5506   -1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2225    2.4586   -0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131    2.1619    2.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2226    2.9722    1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6434    3.5615    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5276    0.3910   -1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368   -1.3002    0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943   -0.4769    1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962   -1.0463    1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670   -2.0976   -0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986    0.2194   -2.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7286   -1.3419   -1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1575   -1.2137   -2.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4139    0.7069    2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7007    2.2403    1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114    2.5345    1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084    0.8887    1.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9084    3.2408   -0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6178    2.1889   -2.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1944    2.3599   -1.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4998    1.9358   -1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4396    2.6711    0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9345    1.9192   -0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3162    1.4218    2.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3406   -0.4297    2.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4268    0.4729    2.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6771    1.4389    1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9173   -0.4917    1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5947   -2.2537    2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9749    0.2212   -1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2174   -0.6333   -0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3002   -1.5465   -2.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5387   -3.0617    0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1982   -3.0255   -1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3362   -2.9196    0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1731   -1.5544   -0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9769   -1.5679   -2.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0229    0.1985   -2.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343   -1.6634   -2.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8162   -0.0499   -3.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0910   -3.9511   -0.0339 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
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  2 31  1  0
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 31 33  1  0
 17  8  1  0
 28 19  1  0
 17 11  1  0
 30 13  1  0
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 26 70  1  0
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 27 74  1  0
 27 75  1  0
 28 76  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
 33 81  1  0
M  END


  Mrv0541 02241220032D          

 33 36  0  0  0  0            999 V2000
   -2.2912   -1.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5760   -1.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8636   -1.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8636   -0.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5760   -0.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1306    0.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7177    1.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2665    1.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4311    1.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6436    0.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9104    1.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603    2.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5567   -0.0941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3653    0.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9140   -0.5397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 13 32  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040456

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10,19,21,24-25,31H,8-9,11-18H2,1-7H3,(H,32,33)/b20-10-

> <INCHI_KEY>
KGELVXQPIUKGCO-JMIUGGIZSA-N

> <FORMULA>
C30H48O3

> <MOLECULAR_WEIGHT>
456.7003

> <EXACT_MASS>
456.360345402

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
56.16636617769733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-6-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methylhept-2-enoic acid

> <ALOGPS_LOGP>
7.20

> <JCHEM_LOGP>
6.898365120000001

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.553786825962863

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.812293434647822

> <JCHEM_PKA_STRONGEST_BASIC>
-0.806974685884641

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
136.2619

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-6-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methylhept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040456
     RDKit          3D
Ganoderic acid Z
 81 84  0  0  0  0  0  0  0  0999 V2000
    8.5773   -1.3775    0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0885   -1.1876    0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6239    0.0277    0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2347    0.4466    1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    1.2007   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2824    1.7175    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906    2.6306    1.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906    0.7193   -0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1464   -0.5269    0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7309   -1.0572    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412   -0.1247   -0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8906   -0.6076   -2.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2420   -0.0629   -0.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8661    0.5228    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1598    1.2513    1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2835    1.4685    0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503    1.1722   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7765    2.2768   -1.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3531    0.5231    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8335    1.7866   -0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6950    0.5294    1.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2042    0.5065    1.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8116   -0.6951    1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7503   -1.7344    2.0610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2405   -1.1251   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2040   -0.7250   -1.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3018   -2.6665   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8450   -0.7323   -0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5018   -0.6567   -1.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129   -0.6148   -2.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2734   -2.3432    0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780   -2.3710    1.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9186   -3.5918    0.8984 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8857   -0.5315   -0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1472   -1.4725    1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6292   -2.3121   -0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3904    0.8142    0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234    1.1230    1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6020   -0.3658    1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4130    2.0357   -0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7754    0.5506   -1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2225    2.4586   -0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131    2.1619    2.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2226    2.9722    1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6434    3.5615    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5276    0.3910   -1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368   -1.3002    0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943   -0.4769    1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962   -1.0463    1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670   -2.0976   -0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986    0.2194   -2.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7286   -1.3419   -1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1575   -1.2137   -2.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4139    0.7069    2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7007    2.2403    1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114    2.5345    1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084    0.8887    1.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9084    3.2408   -0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6178    2.1889   -2.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1944    2.3599   -1.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4998    1.9358   -1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4396    2.6711    0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9345    1.9192   -0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3162    1.4218    2.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3406   -0.4297    2.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4268    0.4729    2.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6771    1.4389    1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9173   -0.4917    1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5947   -2.2537    2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9749    0.2212   -1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2174   -0.6333   -0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3002   -1.5465   -2.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5387   -3.0617    0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1982   -3.0255   -1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3362   -2.9196    0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1731   -1.5544   -0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9769   -1.5679   -2.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0229    0.1985   -2.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343   -1.6634   -2.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8162   -0.0499   -3.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0910   -3.9511   -0.0339 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  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 14 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
  2 31  1  0
 31 32  2  0
 31 33  1  0
 17  8  1  0
 28 19  1  0
 17 11  1  0
 30 13  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  7 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
 10 50  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 18 58  1  0
 18 59  1  0
 18 60  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 24 69  1  0
 26 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
 33 81  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.277  -2.484   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.942  -3.254   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.612  -2.484   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.612  -0.954   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.942  -0.191   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.942   1.362   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.589   2.140   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.244   1.362   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.085   2.879   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.206   3.593   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.231   2.443   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.740   2.756   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.765   1.606   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.271   1.917   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.277   0.599   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.277  -0.954   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.602  -0.176   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.926  -0.954   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.926  -2.468   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -8.271  -3.254   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.629  -4.430   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.602  -3.254   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.608  -4.430   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.108  -1.724   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.267  -0.176   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.201  -0.674   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.113   0.566   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.201   1.816   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.699   3.280   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.673   4.430   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.773  -0.176   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.282   0.142   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.306  -1.007   0.000  0.00  0.00           O+0
CONECT    1    2   16   22                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   25                                                  
CONECT    5    4    6   16                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   25   28                                             
CONECT    9    8                                                            
CONECT   10   11   29                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   32                                                  
CONECT   14   13                                                            
CONECT   15   16                                                            
CONECT   16    1    5   15   17                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22    1   19   21   23                                             
CONECT   23   22                                                            
CONECT   24   25                                                            
CONECT   25    4    8   24   26                                             
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28    8   27   29                                                  
CONECT   29   10   28   30                                                  
CONECT   30   29                                                            
CONECT   31   32                                                            
CONECT   32   13   31   33                                                  
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0040456
HETATM    1  C1  UNL     1       8.577  -1.377   0.442  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.089  -1.188   0.750  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.624   0.028   0.791  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.235   0.447   1.067  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.678   1.201  -0.107  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.282   1.717   0.023  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.191   2.631   1.192  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.291   0.719  -0.260  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.146  -0.527   0.505  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.731  -1.057   0.189  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.241  -0.125  -0.897  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.891  -0.608  -2.171  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.242  -0.063  -0.977  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.866   0.523   0.027  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.160   1.251   1.122  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.283   1.468   0.935  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.850   1.172  -0.398  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.777   2.277  -1.387  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.353   0.523   0.173  1.00  0.00           C  
HETATM   20  C20 UNL     1      -3.834   1.787  -0.482  1.00  0.00           C  
HETATM   21  C21 UNL     1      -3.695   0.529   1.629  1.00  0.00           C  
HETATM   22  C22 UNL     1      -5.204   0.507   1.732  1.00  0.00           C  
HETATM   23  C23 UNL     1      -5.812  -0.695   1.116  1.00  0.00           C  
HETATM   24  O1  UNL     1      -5.750  -1.734   2.061  1.00  0.00           O  
HETATM   25  C24 UNL     1      -5.240  -1.125  -0.201  1.00  0.00           C  
HETATM   26  C25 UNL     1      -6.204  -0.725  -1.296  1.00  0.00           C  
HETATM   27  C26 UNL     1      -5.302  -2.666  -0.187  1.00  0.00           C  
HETATM   28  C27 UNL     1      -3.845  -0.732  -0.445  1.00  0.00           C  
HETATM   29  C28 UNL     1      -3.502  -0.657  -1.921  1.00  0.00           C  
HETATM   30  C29 UNL     1      -2.013  -0.615  -2.105  1.00  0.00           C  
HETATM   31  C30 UNL     1       6.273  -2.343   0.976  1.00  0.00           C  
HETATM   32  O2  UNL     1       5.078  -2.371   1.229  1.00  0.00           O  
HETATM   33  O3  UNL     1       6.919  -3.592   0.898  1.00  0.00           O  
HETATM   34  H1  UNL     1       8.886  -0.531  -0.173  1.00  0.00           H  
HETATM   35  H2  UNL     1       9.147  -1.473   1.379  1.00  0.00           H  
HETATM   36  H3  UNL     1       8.629  -2.312  -0.126  1.00  0.00           H  
HETATM   37  H4  UNL     1       7.390   0.814   0.590  1.00  0.00           H  
HETATM   38  H5  UNL     1       5.323   1.123   1.969  1.00  0.00           H  
HETATM   39  H6  UNL     1       4.602  -0.366   1.380  1.00  0.00           H  
HETATM   40  H7  UNL     1       5.413   2.036  -0.309  1.00  0.00           H  
HETATM   41  H8  UNL     1       4.775   0.551  -1.023  1.00  0.00           H  
HETATM   42  H9  UNL     1       3.222   2.459  -0.874  1.00  0.00           H  
HETATM   43  H10 UNL     1       2.813   2.162   2.119  1.00  0.00           H  
HETATM   44  H11 UNL     1       4.223   2.972   1.431  1.00  0.00           H  
HETATM   45  H12 UNL     1       2.643   3.562   0.938  1.00  0.00           H  
HETATM   46  H13 UNL     1       2.528   0.391  -1.337  1.00  0.00           H  
HETATM   47  H14 UNL     1       2.837  -1.300   0.115  1.00  0.00           H  
HETATM   48  H15 UNL     1       2.294  -0.477   1.597  1.00  0.00           H  
HETATM   49  H16 UNL     1       0.096  -1.046   1.086  1.00  0.00           H  
HETATM   50  H17 UNL     1       0.767  -2.098  -0.188  1.00  0.00           H  
HETATM   51  H18 UNL     1       1.199   0.219  -2.847  1.00  0.00           H  
HETATM   52  H19 UNL     1       1.729  -1.342  -1.991  1.00  0.00           H  
HETATM   53  H20 UNL     1       0.158  -1.214  -2.738  1.00  0.00           H  
HETATM   54  H21 UNL     1      -1.414   0.707   2.061  1.00  0.00           H  
HETATM   55  H22 UNL     1      -1.701   2.240   1.221  1.00  0.00           H  
HETATM   56  H23 UNL     1       0.511   2.534   1.203  1.00  0.00           H  
HETATM   57  H24 UNL     1       0.808   0.889   1.752  1.00  0.00           H  
HETATM   58  H25 UNL     1       0.908   3.241  -0.837  1.00  0.00           H  
HETATM   59  H26 UNL     1       1.618   2.189  -2.102  1.00  0.00           H  
HETATM   60  H27 UNL     1      -0.194   2.360  -1.913  1.00  0.00           H  
HETATM   61  H28 UNL     1      -3.500   1.936  -1.505  1.00  0.00           H  
HETATM   62  H29 UNL     1      -3.440   2.671   0.101  1.00  0.00           H  
HETATM   63  H30 UNL     1      -4.935   1.919  -0.458  1.00  0.00           H  
HETATM   64  H31 UNL     1      -3.316   1.422   2.128  1.00  0.00           H  
HETATM   65  H32 UNL     1      -3.341  -0.430   2.090  1.00  0.00           H  
HETATM   66  H33 UNL     1      -5.427   0.473   2.840  1.00  0.00           H  
HETATM   67  H34 UNL     1      -5.677   1.439   1.379  1.00  0.00           H  
HETATM   68  H35 UNL     1      -6.917  -0.492   1.002  1.00  0.00           H  
HETATM   69  H36 UNL     1      -6.595  -2.254   2.096  1.00  0.00           H  
HETATM   70  H37 UNL     1      -5.975   0.221  -1.779  1.00  0.00           H  
HETATM   71  H38 UNL     1      -7.217  -0.633  -0.850  1.00  0.00           H  
HETATM   72  H39 UNL     1      -6.300  -1.547  -2.064  1.00  0.00           H  
HETATM   73  H40 UNL     1      -4.539  -3.062   0.519  1.00  0.00           H  
HETATM   74  H41 UNL     1      -5.198  -3.026  -1.213  1.00  0.00           H  
HETATM   75  H42 UNL     1      -6.336  -2.920   0.152  1.00  0.00           H  
HETATM   76  H43 UNL     1      -3.173  -1.554  -0.046  1.00  0.00           H  
HETATM   77  H44 UNL     1      -3.977  -1.568  -2.380  1.00  0.00           H  
HETATM   78  H45 UNL     1      -4.023   0.199  -2.428  1.00  0.00           H  
HETATM   79  H46 UNL     1      -1.734  -1.663  -2.358  1.00  0.00           H  
HETATM   80  H47 UNL     1      -1.816  -0.050  -3.066  1.00  0.00           H  
HETATM   81  H48 UNL     1       7.091  -3.951  -0.034  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    3   31
CONECT    3    4   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7    8   42
CONECT    7   43   44   45
CONECT    8    9   17   46
CONECT    9   10   47   48
CONECT   10   11   49   50
CONECT   11   12   13   17
CONECT   12   51   52   53
CONECT   13   14   14   30
CONECT   14   15   19
CONECT   15   16   54   55
CONECT   16   17   56   57
CONECT   17   18
CONECT   18   58   59   60
CONECT   19   20   21   28
CONECT   20   61   62   63
CONECT   21   22   64   65
CONECT   22   23   66   67
CONECT   23   24   25   68
CONECT   24   69
CONECT   25   26   27   28
CONECT   26   70   71   72
CONECT   27   73   74   75
CONECT   28   29   76
CONECT   29   30   77   78
CONECT   30   79   80
CONECT   31   32   32   33
CONECT   33   81
END

HMDB0040456
     RDKit          3D
Ganoderic acid Z
 81 84  0  0  0  0  0  0  0  0999 V2000
    8.5773   -1.3775    0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0885   -1.1876    0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6239    0.0277    0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2347    0.4466    1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    1.2007   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2824    1.7175    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906    2.6306    1.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906    0.7193   -0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1464   -0.5269    0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7309   -1.0572    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412   -0.1247   -0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8906   -0.6076   -2.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2420   -0.0629   -0.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8661    0.5228    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1598    1.2513    1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2835    1.4685    0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503    1.1722   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7765    2.2768   -1.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3531    0.5231    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8335    1.7866   -0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6950    0.5294    1.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2042    0.5065    1.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8116   -0.6951    1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7503   -1.7344    2.0610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2405   -1.1251   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2040   -0.7250   -1.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3018   -2.6665   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8450   -0.7323   -0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5018   -0.6567   -1.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129   -0.6148   -2.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2734   -2.3432    0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780   -2.3710    1.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9186   -3.5918    0.8984 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8857   -0.5315   -0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1472   -1.4725    1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6292   -2.3121   -0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3904    0.8142    0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234    1.1230    1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6020   -0.3658    1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4130    2.0357   -0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7754    0.5506   -1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2225    2.4586   -0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131    2.1619    2.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2226    2.9722    1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6434    3.5615    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5276    0.3910   -1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368   -1.3002    0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943   -0.4769    1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962   -1.0463    1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670   -2.0976   -0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986    0.2194   -2.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7286   -1.3419   -1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1575   -1.2137   -2.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4139    0.7069    2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7007    2.2403    1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114    2.5345    1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084    0.8887    1.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9084    3.2408   -0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6178    2.1889   -2.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1944    2.3599   -1.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4998    1.9358   -1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4396    2.6711    0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9345    1.9192   -0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3162    1.4218    2.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3406   -0.4297    2.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4268    0.4729    2.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6771    1.4389    1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9173   -0.4917    1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5947   -2.2537    2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9749    0.2212   -1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2174   -0.6333   -0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3002   -1.5465   -2.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5387   -3.0617    0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1982   -3.0255   -1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3362   -2.9196    0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1731   -1.5544   -0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9769   -1.5679   -2.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0229    0.1985   -2.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343   -1.6634   -2.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8162   -0.0499   -3.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0910   -3.9511   -0.0339 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  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 14 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
  2 31  1  0
 31 32  2  0
 31 33  1  0
 17  8  1  0
 28 19  1  0
 17 11  1  0
 30 13  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  7 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
 10 50  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 18 58  1  0
 18 59  1  0
 18 60  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 24 69  1  0
 26 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
 33 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ganoderate Z	Generator
Anwuweizic acid	HMDB
(2Z)-6-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methylhept-2-enoate	Generator

Chemical Formula

C₃₀H₄₈O₃

Average Molecular Weight

456.7003

Monoisotopic Molecular Weight

456.360345402

IUPAC Name

(2Z)-6-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methylhept-2-enoic acid

Traditional Name

(2Z)-6-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methylhept-2-enoic acid

CAS Registry Number

86420-19-1

SMILES

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

InChI Identifier

InChI=1S/C30H48O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10,19,21,24-25,31H,8-9,11-18H2,1-7H3,(H,32,33)/b20-10-

InChI Key

KGELVXQPIUKGCO-JMIUGGIZSA-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
Hydroxy bile acid, alcohol, or derivatives
Monohydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid acid
3-hydroxysteroid
Hydroxysteroid
Steroid
Medium-chain fatty acid
Hydroxy fatty acid
Fatty acid
Fatty acyl
Unsaturated fatty acid
Cyclic alcohol
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
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: HMDB0040456)

Source

Endogenous

Endogenous (HMDB: HMDB0040456)

Plant

Plant (HMDB: HMDB0040456)

Animal

Animal (HMDB: HMDB0040456)

Exogenous

Food

Food (HMDB: HMDB0040456)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0040456)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0040456)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0040456)

Lipid metabolism pathway (HMDB: HMDB0040456)

Cellular process

Cell signaling (HMDB: HMDB0040456)

Biochemical process

Lipid transport (HMDB: HMDB0040456)

Role

Biological role

Energy source (HMDB: HMDB0040456)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040456)

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	0.001 g/L	ALOGPS
logP	7.2	ALOGPS
logP	6.9	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	4.81	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	136.26 m³·mol⁻¹	ChemAxon
Polarizability	56.17 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]+	205.06	31661259
DarkChem	[M-H]-	202.334	31661259
DeepCCS	[M-2H]-	244.154	30932474
DeepCCS	[M+Na]+	219.579	30932474
AllCCS	[M+H]+	218.0	32859911
AllCCS	[M+H-H2O]+	216.3	32859911
AllCCS	[M+NH4]+	219.6	32859911
AllCCS	[M+Na]+	220.0	32859911
AllCCS	[M-H]-	215.8	32859911
AllCCS	[M+Na-2H]-	218.2	32859911
AllCCS	[M+HCOO]-	221.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.9 minutes	32390414
Predicted by Siyang on May 30, 2022	23.844 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.33 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3403.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	571.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	282.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	217.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	614.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	971.3 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	1005.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	110.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1901.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	682.3 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	1875.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	718.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	582.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	267.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	629.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ganoderic acid Z	CC(CC\C=C(\C)C(O)=O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3	3919.7	Standard polar	33892256
Ganoderic acid Z	CC(CC\C=C(\C)C(O)=O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3	3530.3	Standard non polar	33892256
Ganoderic acid Z	CC(CC\C=C(\C)C(O)=O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3	3716.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ganoderic acid Z,1TMS,isomer #1	C/C(=C/CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3)C(=O)O[Si](C)(C)C	3687.0	Semi standard non polar	33892256
Ganoderic acid Z,1TMS,isomer #2	C/C(=C/CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3)C(=O)O	3801.6	Semi standard non polar	33892256
Ganoderic acid Z,2TMS,isomer #1	C/C(=C/CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3)C(=O)O[Si](C)(C)C	3684.0	Semi standard non polar	33892256
Ganoderic acid Z,1TBDMS,isomer #1	C/C(=C/CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3)C(=O)O[Si](C)(C)C(C)(C)C	3908.9	Semi standard non polar	33892256
Ganoderic acid Z,1TBDMS,isomer #2	C/C(=C/CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3)C(=O)O	4030.3	Semi standard non polar	33892256
Ganoderic acid Z,2TBDMS,isomer #1	C/C(=C/CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3)C(=O)O[Si](C)(C)C(C)(C)C	4135.8	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 Z GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-0004900000-21d60157fd3bc7f2940c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid Z GC-MS (2 TMS) - 70eV, Positive	splash10-000i-1001290000-3a99830dc2f7348ae220	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid Z 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 - Ganoderic acid Z 10V, Positive-QTOF	splash10-052r-0002900000-f6cbf2560e5cb360f412	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Z 20V, Positive-QTOF	splash10-000l-2009500000-9eeead633e38d0e79081	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Z 40V, Positive-QTOF	splash10-0f76-3019100000-28e2494ddc29cf8db865	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Z 10V, Negative-QTOF	splash10-0a4i-0000900000-48e072b468fda975e6c3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Z 20V, Negative-QTOF	splash10-0btl-0002900000-5bfed61afe1721ff98be	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Z 40V, Negative-QTOF	splash10-000e-5009700000-eb9b0fea0919a59a1da9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Z 10V, Negative-QTOF	splash10-0bt9-0000900000-dc4269ddb44718850b95	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Z 20V, Negative-QTOF	splash10-03e9-0006900000-cc6753261f166eb5c822	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Z 40V, Negative-QTOF	splash10-01ot-3009800000-9b112ab14948bdd99b56	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Z 10V, Positive-QTOF	splash10-0002-9205200000-ffa6e2b46d87fc231333	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Z 20V, Positive-QTOF	splash10-014j-9104000000-77c83e41b0db4f20164d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Z 40V, Positive-QTOF	splash10-0cdj-9414000000-02c400b082eddc787ff5	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

FDB020209

KNApSAcK ID

C00023854

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

131752823

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 Ganoderic acid Z (HMDB0040456)

MOL for HMDB0040456 (Ganoderic acid Z)

3D MOL for HMDB0040456 (Ganoderic acid Z)

3D SDF for HMDB0040456 (Ganoderic acid Z)

3D-SDF for HMDB0040456 (Ganoderic acid Z)

PDB for HMDB0040456 (Ganoderic acid Z)

3D PDB for HMDB0040456 (Ganoderic acid Z)

SMILES for HMDB0040456 (Ganoderic acid Z)

INCHI for HMDB0040456 (Ganoderic acid Z)

Structure for HMDB0040456 (Ganoderic acid Z)

3D Structure for HMDB0040456 (Ganoderic acid Z)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra