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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:14:55 UTC

Update Date

2022-03-07 02:54:27 UTC

HMDB ID

HMDB0035292

Secondary Accession Numbers

HMDB35292

Metabolite Identification

Common Name

Ganodermic acid P2

Description

Ganodermic acid P2, also known as ganodermate P2, 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 Ganodermic acid P2.

Structure

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


  Mrv0541 05061308212D          

 41 44  0  0  0  0            999 V2000
    5.9657    1.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3858    0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    0.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9440   -3.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7787   -2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7762   -2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6900    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6421    2.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3312    1.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7188   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8779    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3142   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5021   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4593    2.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172   -2.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5139    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2506   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5339   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8142   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6840    2.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6179   -2.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4067   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2638    3.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5874    3.0115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076    1.7959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1897   -2.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 19  1  1  0  0  0  0
 19 10  2  0  0  0  0
 20  2  1  0  0  0  0
 21  3  1  0  0  0  0
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 23 14  2  0  0  0  0
 24 11  2  0  0  0  0
 24 23  1  0  0  0  0
 25 18  1  0  0  0  0
 25 20  1  0  0  0  0
 26 12  1  0  0  0  0
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 27 13  1  0  0  0  0
 28 15  1  0  0  0  0
 29 18  1  0  0  0  0
 30 19  1  0  0  0  0
 31  5  1  0  0  0  0
 31  6  1  0  0  0  0
 31 27  1  0  0  0  0
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 32  7  1  0  0  0  0
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 33  8  1  0  0  0  0
 33 17  1  0  0  0  0
 33 25  1  0  0  0  0
 34  9  1  0  0  0  0
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 35 21  2  0  0  0  0
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 37 28  1  0  0  0  0
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 39 30  1  0  0  0  0
 40 21  1  0  0  0  0
 40 26  1  0  0  0  0
 41 22  1  0  0  0  0
 41 29  1  0  0  0  0
M  END

HMDB0035292
     RDKit          3D
Ganodermic acid P2
 91 94  0  0  0  0  0  0  0  0999 V2000
    7.5853    0.0683   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2384    0.1351    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340    0.2405    1.6442 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1240    0.0811   -0.4275 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8130    0.1538    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866    1.4437   -0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3007    2.4846    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9934    3.1950   -0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7296    2.9248   -2.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9642    4.1875   -0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1879    4.4116    0.7357 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6482    4.8919   -1.4337 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059   -1.0832   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8453   -1.4730    0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4518   -2.8016   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061308212D          

 41 44  0  0  0  0            999 V2000
    5.9657    1.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3858    0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0119   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6421    2.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0658    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4593    2.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172   -2.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1582   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6264   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094   -0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2506   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5945   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7702    2.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0627   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5339   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8142   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6840    2.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6179   -2.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4067   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2638    3.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5874    3.0115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076    1.7959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1897   -2.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 19  1  1  0  0  0  0
 19 10  2  0  0  0  0
 20  2  1  0  0  0  0
 21  3  1  0  0  0  0
 22  4  1  0  0  0  0
 23 14  2  0  0  0  0
 24 11  2  0  0  0  0
 24 23  1  0  0  0  0
 25 18  1  0  0  0  0
 25 20  1  0  0  0  0
 26 12  1  0  0  0  0
 26 20  1  0  0  0  0
 27 13  1  0  0  0  0
 28 15  1  0  0  0  0
 29 18  1  0  0  0  0
 30 19  1  0  0  0  0
 31  5  1  0  0  0  0
 31  6  1  0  0  0  0
 31 27  1  0  0  0  0
 31 28  1  0  0  0  0
 32  7  1  0  0  0  0
 32 16  1  0  0  0  0
 32 23  1  0  0  0  0
 32 27  1  0  0  0  0
 33  8  1  0  0  0  0
 33 17  1  0  0  0  0
 33 25  1  0  0  0  0
 34  9  1  0  0  0  0
 34 24  1  0  0  0  0
 34 29  1  0  0  0  0
 34 33  1  0  0  0  0
 35 21  2  0  0  0  0
 36 22  2  0  0  0  0
 37 28  1  0  0  0  0
 38 30  2  0  0  0  0
 39 30  1  0  0  0  0
 40 21  1  0  0  0  0
 40 26  1  0  0  0  0
 41 22  1  0  0  0  0
 41 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035292

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C34H50O7/c1-19(30(38)39)10-12-26(40-21(3)35)20(2)25-18-29(41-22(4)36)34(9)24-11-13-27-31(5,6)28(37)15-16-32(27,7)23(24)14-17-33(25,34)8/h10-11,14,20,25-29,37H,12-13,15-18H2,1-9H3,(H,38,39)/b19-10+

> <INCHI_KEY>
KQKZINUOFUEGEI-VXLYETTFSA-N

> <FORMULA>
C34H50O7

> <MOLECULAR_WEIGHT>
570.7566

> <EXACT_MASS>
570.355653954

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
65.02915753932427

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-5-(acetyloxy)-6-[12-(acetyloxy)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid

> <ALOGPS_LOGP>
6.30

> <JCHEM_LOGP>
4.879118419999999

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.618794118226784

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.446621479856391

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7785415220863386

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

> <JCHEM_REFRACTIVITY>
158.7895

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-5-(acetyloxy)-6-[12-(acetyloxy)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035292
     RDKit          3D
Ganodermic acid P2
 91 94  0  0  0  0  0  0  0  0999 V2000
    7.5853    0.0683   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2384    0.1351    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340    0.2405    1.6442 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1240    0.0811   -0.4275 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8130    0.1538    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866    1.4437   -0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3007    2.4846    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9934    3.1950   -0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7296    2.9248   -2.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9642    4.1875   -0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1879    4.4116    0.7357 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6482    4.8919   -1.4337 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059   -1.0832   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0635   -2.2223    0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8453   -1.4730    0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4518   -2.8016   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0574   -2.8700   -0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5250   -4.1519    0.1853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1278   -5.0487   -0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6016   -6.3936   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2833   -4.7004   -1.8325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4648   -1.7611    0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5931   -2.1465    2.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7387   -1.0738    0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6146   -1.5678   -0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8896   -0.8717   -0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7841    0.6175   -0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3308    0.7893    0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1358   -0.0101    1.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184    2.2537    1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7162    2.7959    1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3436    2.5839   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0205    3.7097   -0.9469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0139    1.3070   -0.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8678    1.6562   -2.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1858    0.3267   -0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9475    0.2331    1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9475    0.8084    1.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4276    0.2417    1.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6335   -0.6935    0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777    0.0510   -0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5875   -0.3841   -1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2105   -0.5899    0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0856    1.0648   -0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9838    0.2247    1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3473    1.8043   -0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2970    1.4241   -1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4595    2.6471    1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6797    3.1169   -2.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3447    3.6230   -2.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0772    1.8997   -2.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9510    5.8687   -1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1245   -1.2262   -1.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9869   -2.2785    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0947   -2.0068    0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7936   -3.1700   -0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161   -1.6599    1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8510   -2.8312   -1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9018   -3.6670    0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3662   -2.6812   -1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468   -7.1695   -0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3146   -6.5672    0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6828   -6.5090   -0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1597   -1.3593    2.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700   -3.0326    2.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3433   -2.3165    2.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4512   -2.5067   -0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9735   -0.9108   -1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6995   -1.3769   -0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9263    0.9841   -1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5984    0.0164    2.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1645   -1.0501    1.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1463    0.3501    2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6355    2.7545    0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0237    2.4553    2.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6458    3.8926    1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3230    2.3758    2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4460    2.6384   -0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5849    4.4940   -0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1034    2.4483   -2.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5209    0.7787   -2.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8456    1.9468   -2.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1710   -0.3496   -1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3076   -0.1890    0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1020    0.9686   -0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1305    1.7722    2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1180    1.0719    1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5755   -0.3337    2.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6580   -0.3046   -1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0542   -0.0035   -1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1111    1.1296   -0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  5 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 17 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
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 30 31  1  0
 31 32  1  0
 32 33  1  0
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 34 36  1  0
 28 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
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 40 22  1  0
 37 24  1  0
 34 27  1  0
  1 42  1  0
  1 43  1  0
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  5 45  1  0
  6 46  1  0
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  7 48  1  0
  9 49  1  0
  9 50  1  0
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 12 52  1  0
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 39 88  1  0
 41 89  1  0
 41 90  1  0
 41 91  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      11.136   2.768   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.453   0.499   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.508   1.715   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.229  -6.654   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.520  -4.434   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.382  -3.762   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.488   0.179   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.792   0.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.356  -3.399   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.665   3.774   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.026  -3.624   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.085   2.347   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.542  -3.895   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.972   0.451   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.520  -0.363   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.004  -0.092   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.456   0.722   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.496  -1.985   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.191   3.984   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.979   0.710   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.089   3.142   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.179  -5.115   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.495  -0.998   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.503  -2.175   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.924  -0.506   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.559   2.137   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.534  -2.717   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.043  -1.811   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.771  -2.849   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.771   5.411   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.050  -2.988   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.011  -1.269   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.463  -0.456   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.987  -1.904   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.143   4.358   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      10.487  -4.302   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      17.559  -2.082   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       9.826   6.627   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      12.296   5.621   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.614   3.352   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       7.821  -4.389   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   22                                                            
CONECT    5   31                                                            
CONECT    6   31                                                            
CONECT    7   32                                                            
CONECT    8   33                                                            
CONECT    9   34                                                            
CONECT   10   12   19                                                       
CONECT   11   13   24                                                       
CONECT   12   10   26                                                       
CONECT   13   11   27                                                       
CONECT   14   17   23                                                       
CONECT   15   16   28                                                       
CONECT   16   15   32                                                       
CONECT   17   14   33                                                       
CONECT   18   25   29                                                       
CONECT   19    1   10   30                                                  
CONECT   20    2   25   26                                                  
CONECT   21    3   35   40                                                  
CONECT   22    4   36   41                                                  
CONECT   23   14   24   32                                                  
CONECT   24   11   23   34                                                  
CONECT   25   18   20   33                                                  
CONECT   26   12   20   40                                                  
CONECT   27   13   31   32                                                  
CONECT   28   15   31   37                                                  
CONECT   29   18   34   41                                                  
CONECT   30   19   38   39                                                  
CONECT   31    5    6   27   28                                             
CONECT   32    7   16   23   27                                             
CONECT   33    8   17   25   34                                             
CONECT   34    9   24   29   33                                             
CONECT   35   21                                                            
CONECT   36   22                                                            
CONECT   37   28                                                            
CONECT   38   30                                                            
CONECT   39   30                                                            
CONECT   40   21   26                                                       
CONECT   41   22   29                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

COMPND    HMDB0035292
HETATM    1  C1  UNL     1       7.585   0.068  -0.195  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.238   0.135   0.396  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.134   0.241   1.644  1.00  0.00           O  
HETATM    4  O2  UNL     1       5.124   0.081  -0.428  1.00  0.00           O  
HETATM    5  C3  UNL     1       3.813   0.154   0.229  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.287   1.444  -0.384  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.301   2.485   0.026  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.993   3.195  -0.848  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.730   2.925  -2.291  1.00  0.00           C  
HETATM   10  C8  UNL     1       5.964   4.188  -0.468  1.00  0.00           C  
HETATM   11  O3  UNL     1       6.188   4.412   0.736  1.00  0.00           O  
HETATM   12  O4  UNL     1       6.648   4.892  -1.434  1.00  0.00           O  
HETATM   13  C9  UNL     1       3.106  -1.083  -0.130  1.00  0.00           C  
HETATM   14  C10 UNL     1       4.063  -2.222   0.382  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.845  -1.473   0.540  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.452  -2.802  -0.108  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.057  -2.870  -0.136  1.00  0.00           C  
HETATM   18  O5  UNL     1      -0.525  -4.152   0.185  1.00  0.00           O  
HETATM   19  C14 UNL     1      -1.128  -5.049  -0.634  1.00  0.00           C  
HETATM   20  C15 UNL     1      -1.602  -6.394  -0.188  1.00  0.00           C  
HETATM   21  O6  UNL     1      -1.283  -4.700  -1.833  1.00  0.00           O  
HETATM   22  C16 UNL     1      -0.465  -1.761   0.732  1.00  0.00           C  
HETATM   23  C17 UNL     1      -0.593  -2.146   2.188  1.00  0.00           C  
HETATM   24  C18 UNL     1      -1.739  -1.074   0.379  1.00  0.00           C  
HETATM   25  C19 UNL     1      -2.615  -1.568  -0.446  1.00  0.00           C  
HETATM   26  C20 UNL     1      -3.890  -0.872  -0.795  1.00  0.00           C  
HETATM   27  C21 UNL     1      -3.784   0.617  -0.429  1.00  0.00           C  
HETATM   28  C22 UNL     1      -3.331   0.789   0.983  1.00  0.00           C  
HETATM   29  C23 UNL     1      -4.136  -0.010   1.985  1.00  0.00           C  
HETATM   30  C24 UNL     1      -3.318   2.254   1.299  1.00  0.00           C  
HETATM   31  C25 UNL     1      -4.716   2.796   1.175  1.00  0.00           C  
HETATM   32  C26 UNL     1      -5.344   2.584  -0.153  1.00  0.00           C  
HETATM   33  O7  UNL     1      -5.020   3.710  -0.947  1.00  0.00           O  
HETATM   34  C27 UNL     1      -5.014   1.307  -0.843  1.00  0.00           C  
HETATM   35  C28 UNL     1      -4.868   1.656  -2.337  1.00  0.00           C  
HETATM   36  C29 UNL     1      -6.186   0.327  -0.815  1.00  0.00           C  
HETATM   37  C30 UNL     1      -1.948   0.233   1.045  1.00  0.00           C  
HETATM   38  C31 UNL     1      -0.948   0.808   1.633  1.00  0.00           C  
HETATM   39  C32 UNL     1       0.428   0.242   1.692  1.00  0.00           C  
HETATM   40  C33 UNL     1       0.633  -0.694   0.511  1.00  0.00           C  
HETATM   41  C34 UNL     1       0.278   0.051  -0.740  1.00  0.00           C  
HETATM   42  H1  UNL     1       7.587  -0.384  -1.208  1.00  0.00           H  
HETATM   43  H2  UNL     1       8.211  -0.590   0.456  1.00  0.00           H  
HETATM   44  H3  UNL     1       8.086   1.065  -0.262  1.00  0.00           H  
HETATM   45  H4  UNL     1       3.984   0.225   1.307  1.00  0.00           H  
HETATM   46  H5  UNL     1       2.347   1.804  -0.004  1.00  0.00           H  
HETATM   47  H6  UNL     1       3.297   1.424  -1.472  1.00  0.00           H  
HETATM   48  H7  UNL     1       4.460   2.647   1.064  1.00  0.00           H  
HETATM   49  H8  UNL     1       3.680   3.117  -2.576  1.00  0.00           H  
HETATM   50  H9  UNL     1       5.345   3.623  -2.887  1.00  0.00           H  
HETATM   51  H10 UNL     1       5.077   1.900  -2.590  1.00  0.00           H  
HETATM   52  H11 UNL     1       6.951   5.869  -1.295  1.00  0.00           H  
HETATM   53  H12 UNL     1       3.125  -1.226  -1.224  1.00  0.00           H  
HETATM   54  H13 UNL     1       3.987  -2.279   1.487  1.00  0.00           H  
HETATM   55  H14 UNL     1       5.095  -2.007   0.129  1.00  0.00           H  
HETATM   56  H15 UNL     1       3.794  -3.170  -0.097  1.00  0.00           H  
HETATM   57  H16 UNL     1       2.116  -1.660   1.624  1.00  0.00           H  
HETATM   58  H17 UNL     1       1.851  -2.831  -1.139  1.00  0.00           H  
HETATM   59  H18 UNL     1       1.902  -3.667   0.420  1.00  0.00           H  
HETATM   60  H19 UNL     1      -0.366  -2.681  -1.178  1.00  0.00           H  
HETATM   61  H20 UNL     1      -1.147  -7.169  -0.868  1.00  0.00           H  
HETATM   62  H21 UNL     1      -1.315  -6.567   0.868  1.00  0.00           H  
HETATM   63  H22 UNL     1      -2.683  -6.509  -0.262  1.00  0.00           H  
HETATM   64  H23 UNL     1      -1.160  -1.359   2.712  1.00  0.00           H  
HETATM   65  H24 UNL     1      -1.270  -3.033   2.193  1.00  0.00           H  
HETATM   66  H25 UNL     1       0.343  -2.316   2.710  1.00  0.00           H  
HETATM   67  H26 UNL     1      -2.451  -2.507  -0.913  1.00  0.00           H  
HETATM   68  H27 UNL     1      -3.974  -0.911  -1.903  1.00  0.00           H  
HETATM   69  H28 UNL     1      -4.700  -1.377  -0.276  1.00  0.00           H  
HETATM   70  H29 UNL     1      -2.926   0.984  -1.070  1.00  0.00           H  
HETATM   71  H30 UNL     1      -3.598   0.016   2.957  1.00  0.00           H  
HETATM   72  H31 UNL     1      -4.164  -1.050   1.663  1.00  0.00           H  
HETATM   73  H32 UNL     1      -5.146   0.350   2.155  1.00  0.00           H  
HETATM   74  H33 UNL     1      -2.635   2.755   0.591  1.00  0.00           H  
HETATM   75  H34 UNL     1      -3.024   2.455   2.371  1.00  0.00           H  
HETATM   76  H35 UNL     1      -4.646   3.893   1.398  1.00  0.00           H  
HETATM   77  H36 UNL     1      -5.323   2.376   2.003  1.00  0.00           H  
HETATM   78  H37 UNL     1      -6.446   2.638  -0.027  1.00  0.00           H  
HETATM   79  H38 UNL     1      -5.585   4.494  -0.665  1.00  0.00           H  
HETATM   80  H39 UNL     1      -4.103   2.448  -2.393  1.00  0.00           H  
HETATM   81  H40 UNL     1      -4.521   0.779  -2.904  1.00  0.00           H  
HETATM   82  H41 UNL     1      -5.846   1.947  -2.773  1.00  0.00           H  
HETATM   83  H42 UNL     1      -6.171  -0.350  -1.703  1.00  0.00           H  
HETATM   84  H43 UNL     1      -6.308  -0.189   0.132  1.00  0.00           H  
HETATM   85  H44 UNL     1      -7.102   0.969  -0.970  1.00  0.00           H  
HETATM   86  H45 UNL     1      -1.130   1.772   2.117  1.00  0.00           H  
HETATM   87  H46 UNL     1       1.118   1.072   1.757  1.00  0.00           H  
HETATM   88  H47 UNL     1       0.575  -0.334   2.654  1.00  0.00           H  
HETATM   89  H48 UNL     1      -0.658  -0.305  -1.224  1.00  0.00           H  
HETATM   90  H49 UNL     1       1.054  -0.003  -1.527  1.00  0.00           H  
HETATM   91  H50 UNL     1       0.111   1.130  -0.536  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   13   45
CONECT    6    7   46   47
CONECT    7    8    8   48
CONECT    8    9   10
CONECT    9   49   50   51
CONECT   10   11   11   12
CONECT   12   52
CONECT   13   14   15   53
CONECT   14   54   55   56
CONECT   15   16   40   57
CONECT   16   17   58   59
CONECT   17   18   22   60
CONECT   18   19
CONECT   19   20   21   21
CONECT   20   61   62   63
CONECT   22   23   24   40
CONECT   23   64   65   66
CONECT   24   25   25   37
CONECT   25   26   67
CONECT   26   27   68   69
CONECT   27   28   34   70
CONECT   28   29   30   37
CONECT   29   71   72   73
CONECT   30   31   74   75
CONECT   31   32   76   77
CONECT   32   33   34   78
CONECT   33   79
CONECT   34   35   36
CONECT   35   80   81   82
CONECT   36   83   84   85
CONECT   37   38   38
CONECT   38   39   86
CONECT   39   40   87   88
CONECT   40   41
CONECT   41   89   90   91
END

HMDB0035292
     RDKit          3D
Ganodermic acid P2
 91 94  0  0  0  0  0  0  0  0999 V2000
    7.5853    0.0683   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2384    0.1351    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340    0.2405    1.6442 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1240    0.0811   -0.4275 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8130    0.1538    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866    1.4437   -0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3007    2.4846    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9934    3.1950   -0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7296    2.9248   -2.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9642    4.1875   -0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1879    4.4116    0.7357 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6482    4.8919   -1.4337 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059   -1.0832   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0635   -2.2223    0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8453   -1.4730    0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4518   -2.8016   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0574   -2.8700   -0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5250   -4.1519    0.1853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1278   -5.0487   -0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6016   -6.3936   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2833   -4.7004   -1.8325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4648   -1.7611    0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5931   -2.1465    2.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7387   -1.0738    0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6146   -1.5678   -0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8896   -0.8717   -0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7841    0.6175   -0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3308    0.7893    0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1358   -0.0101    1.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184    2.2537    1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7162    2.7959    1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3436    2.5839   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0205    3.7097   -0.9469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0139    1.3070   -0.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8678    1.6562   -2.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1858    0.3267   -0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9475    0.2331    1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9475    0.8084    1.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4276    0.2417    1.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6335   -0.6935    0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777    0.0510   -0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5875   -0.3841   -1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2105   -0.5899    0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0856    1.0648   -0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9838    0.2247    1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3473    1.8043   -0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2970    1.4241   -1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4595    2.6471    1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6797    3.1169   -2.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3447    3.6230   -2.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0772    1.8997   -2.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9510    5.8687   -1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1245   -1.2262   -1.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9869   -2.2785    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0947   -2.0068    0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7936   -3.1700   -0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161   -1.6599    1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8510   -2.8312   -1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9018   -3.6670    0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3662   -2.6812   -1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468   -7.1695   -0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3146   -6.5672    0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6828   -6.5090   -0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1597   -1.3593    2.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700   -3.0326    2.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3433   -2.3165    2.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4512   -2.5067   -0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9735   -0.9108   -1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6995   -1.3769   -0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9263    0.9841   -1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5984    0.0164    2.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1645   -1.0501    1.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1463    0.3501    2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6355    2.7545    0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0237    2.4553    2.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6458    3.8926    1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3230    2.3758    2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4460    2.6384   -0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5849    4.4940   -0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1034    2.4483   -2.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5209    0.7787   -2.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8456    1.9468   -2.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1710   -0.3496   -1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3076   -0.1890    0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1020    0.9686   -0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1305    1.7722    2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1180    1.0719    1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5755   -0.3337    2.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6580   -0.3046   -1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0542   -0.0035   -1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1111    1.1296   -0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
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 39 88  1  0
 41 89  1  0
 41 90  1  0
 41 91  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ganodermate P2	Generator
15a,22S-Diacetoxy-3b-hydroxylanosta-7,9(11),24E-trien-26-Oic acid	HMDB
(2E)-5-(Acetyloxy)-6-[12-(acetyloxy)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoate	Generator

Chemical Formula

C₃₄H₅₀O₇

Average Molecular Weight

570.7566

Monoisotopic Molecular Weight

570.355653954

IUPAC Name

(2E)-5-(acetyloxy)-6-[12-(acetyloxy)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid

Traditional Name

(2E)-5-(acetyloxy)-6-[12-(acetyloxy)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid

CAS Registry Number

112430-69-0

SMILES

CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C

InChI Identifier

InChI=1S/C34H50O7/c1-19(30(38)39)10-12-26(40-21(3)35)20(2)25-18-29(41-22(4)36)34(9)24-11-13-27-31(5,6)28(37)15-16-32(27,7)23(24)14-17-33(25,34)8/h10-11,14,20,25-29,37H,12-13,15-18H2,1-9H3,(H,38,39)/b19-10+

InChI Key

KQKZINUOFUEGEI-VXLYETTFSA-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
Cholane-skeleton
Hydroxy bile acid, alcohol, or derivatives
Monohydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid ester
Steroid acid
3-hydroxy-delta-7-steroid
3-hydroxysteroid
Hydroxysteroid
Delta-7-steroid
Steroid
Tricarboxylic acid or derivatives
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic oxide
Organooxygen compound
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: HMDB0035292)

Source

Exogenous

Exogenous (HMDB: HMDB0035292)

Food

Food (HMDB: HMDB0035292)

Vegetable

Mushroom

Endogenous

Endogenous (HMDB: HMDB0035292)

Plant

Plant (HMDB: HMDB0035292)

Animal

Animal (HMDB: HMDB0035292)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035292)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035292)

Lipid metabolism pathway (HMDB: HMDB0035292)

Cellular process

Cell signaling (HMDB: HMDB0035292)

Biochemical process

Lipid transport (HMDB: HMDB0035292)

Role

Biological role

Energy source (HMDB: HMDB0035292)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035292)

Physical Properties

State

Not Available

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	0.0013 g/L	ALOGPS
logP	6.3	ALOGPS
logP	4.88	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	4.45	ChemAxon
pKa (Strongest Basic)	-0.78	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	158.79 m³·mol⁻¹	ChemAxon
Polarizability	65.03 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	231.337	31661259
DarkChem	[M-H]-	225.809	31661259
DeepCCS	[M-2H]-	259.088	30932474
DeepCCS	[M+Na]+	234.109	30932474
AllCCS	[M+H]+	235.2	32859911
AllCCS	[M+H-H2O]+	234.0	32859911
AllCCS	[M+NH4]+	236.4	32859911
AllCCS	[M+Na]+	236.7	32859911
AllCCS	[M-H]-	234.7	32859911
AllCCS	[M+Na-2H]-	238.1	32859911
AllCCS	[M+HCOO]-	242.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ganodermic acid P2	CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C	5681.5	Standard polar	33892256
Ganodermic acid P2	CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C	3592.2	Standard non polar	33892256
Ganodermic acid P2	CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C	4148.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ganodermic acid P2,1TMS,isomer #1	CC(=O)OC(C/C=C(\C)C(=O)O[Si](C)(C)C)C(C)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C	3908.7	Semi standard non polar	33892256
Ganodermic acid P2,1TMS,isomer #2	CC(=O)OC(C/C=C(\C)C(=O)O)C(C)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C)C4(C)C)C3=CCC12C	3981.2	Semi standard non polar	33892256
Ganodermic acid P2,2TMS,isomer #1	CC(=O)OC(C/C=C(\C)C(=O)O[Si](C)(C)C)C(C)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C)C4(C)C)C3=CCC12C	3789.6	Semi standard non polar	33892256
Ganodermic acid P2,1TBDMS,isomer #1	CC(=O)OC(C/C=C(\C)C(=O)O[Si](C)(C)C(C)(C)C)C(C)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C	4149.9	Semi standard non polar	33892256
Ganodermic acid P2,1TBDMS,isomer #2	CC(=O)OC(C/C=C(\C)C(=O)O)C(C)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C3=CCC12C	4216.6	Semi standard non polar	33892256
Ganodermic acid P2,2TBDMS,isomer #1	CC(=O)OC(C/C=C(\C)C(=O)O[Si](C)(C)C(C)(C)C)C(C)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C3=CCC12C	4287.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ganodermic acid P2 GC-MS (Non-derivatized) - 70eV, Positive	splash10-01qc-1031980000-9b65fa578a065a565e8e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganodermic acid P2 GC-MS (1 TMS) - 70eV, Positive	splash10-0adi-1031093000-47dfde8ae90cb351fcbf	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganodermic acid P2 GC-MS ("Ganodermic acid P2,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganodermic acid P2 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganodermic acid P2 GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganodermic acid P2 GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganodermic acid P2 GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganodermic acid P2 GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	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 - Ganodermic acid P2 10V, Positive-QTOF	splash10-0wb9-0000190000-f3e8896f83e2ed229221	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganodermic acid P2 20V, Positive-QTOF	splash10-03fu-0000970000-b9f5ec06ddcea798cfae	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganodermic acid P2 40V, Positive-QTOF	splash10-015a-0321930000-54456687d7e124d60c28	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganodermic acid P2 10V, Negative-QTOF	splash10-0690-1000090000-6d6684e4bd07edc12877	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganodermic acid P2 20V, Negative-QTOF	splash10-0a6r-2000390000-0e221c28250cc4efc4e4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganodermic acid P2 40V, Negative-QTOF	splash10-053u-6001940000-45d736c3626cdd713b3b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganodermic acid P2 10V, Positive-QTOF	splash10-03du-0301980000-2365cde713eeef98ccba	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganodermic acid P2 20V, Positive-QTOF	splash10-014i-0100910000-480ab4a63b25603ce45d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganodermic acid P2 40V, Positive-QTOF	splash10-0q2c-5609200000-23c77a6d35cff1818570	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganodermic acid P2 10V, Negative-QTOF	splash10-0a4i-9000260000-afd61a067fd9d02e6fe5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganodermic acid P2 20V, Negative-QTOF	splash10-0a4i-9000110000-ea0a542b139e05116155	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganodermic acid P2 40V, Negative-QTOF	splash10-0adl-9700100000-d3b9543275c9618b1198	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

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

FDB013957

KNApSAcK ID

C00035102

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

13916711

PDB ID

Not Available

ChEBI ID

176104

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 Ganodermic acid P2 (HMDB0035292)

MOL for HMDB0035292 (Ganodermic acid P2)

3D MOL for HMDB0035292 (Ganodermic acid P2)

3D SDF for HMDB0035292 (Ganodermic acid P2)

3D-SDF for HMDB0035292 (Ganodermic acid P2)

PDB for HMDB0035292 (Ganodermic acid P2)

3D PDB for HMDB0035292 (Ganodermic acid P2)

SMILES for HMDB0035292 (Ganodermic acid P2)

INCHI for HMDB0035292 (Ganodermic acid P2)

Structure for HMDB0035292 (Ganodermic acid P2)

3D Structure for HMDB0035292 (Ganodermic acid P2)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra