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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:02:12 UTC

Update Date

2022-03-07 02:54:43 UTC

HMDB ID

HMDB0035978

Secondary Accession Numbers

HMDB35978

Metabolite Identification

Common Name

O-Methylganoderic acid O

Description

O-Methylganoderic acid O, also known as O-methylganoderate O, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on O-Methylganoderic acid O.

Structure

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

  Mrv0541 05061308492D          

 46 49  0  0  0  0            999 V2000
    0.0975    0.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583   -2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6520   -3.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1435    0.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1603    2.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4231    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4206    0.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3344   -1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185   -2.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6563    0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2996    1.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0979   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7193   -1.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5223   -1.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9587   -1.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102   -1.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245   -0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3632    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088   -0.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474   -1.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347   -3.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3314    0.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1334    1.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8026   -0.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538   -1.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302   -1.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5511    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8950   -0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2390   -0.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2708   -0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2261   -0.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7071    0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6147   -0.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1784   -1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -0.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3284   -3.8573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7996    0.9991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060    0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5370    0.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7324   -0.6877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0193    1.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238   -2.4418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0511   -0.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8341    0.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 20  1  1  0  0  0  0
 20 12  2  0  0  0  0
 21  2  1  0  0  0  0
 22  3  1  0  0  0  0
 23  4  1  0  0  0  0
 24  5  1  0  0  0  0
 25 14  1  0  0  0  0
 26 18  1  0  0  0  0
 26 21  1  0  0  0  0
 27 13  1  0  0  0  0
 27 21  1  0  0  0  0
 28 19  1  0  0  0  0
 29 19  1  0  0  0  0
 30 15  1  0  0  0  0
 31 18  1  0  0  0  0
 32 25  2  0  0  0  0
 32 28  1  0  0  0  0
 33 20  1  0  0  0  0
 34  6  1  0  0  0  0
 34  7  1  0  0  0  0
 34 29  1  0  0  0  0
 34 30  1  0  0  0  0
 35  8  1  0  0  0  0
 35 16  1  0  0  0  0
 35 25  1  0  0  0  0
 35 29  1  0  0  0  0
 36  9  1  0  0  0  0
 36 17  1  0  0  0  0
 36 26  1  0  0  0  0
 37 10  1  0  0  0  0
 37 31  1  0  0  0  0
 37 32  1  0  0  0  0
 37 36  1  0  0  0  0
 38 22  2  0  0  0  0
 39 23  2  0  0  0  0
 40 24  2  0  0  0  0
 41 33  2  0  0  0  0
 42 33  1  0  0  0  0
 43 11  1  0  0  0  0
 43 28  1  0  0  0  0
 44 22  1  0  0  0  0
 44 27  1  0  0  0  0
 45 23  1  0  0  0  0
 45 30  1  0  0  0  0
 46 24  1  0  0  0  0
 46 31  1  0  0  0  0
M  END

HMDB0035978
     RDKit          3D
O-Methylganoderic acid O
102105  0  0  0  0  0  0  0  0999 V2000
    1.8188   -2.1807   -2.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0742   -1.4557   -1.3106 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282   -0.2393   -1.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6363    0.7597   -1.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748    0.4750   -0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0961    1.3007    0.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4481    2.7625    0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    0.7171    1.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2631    0.7180    1.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8835    0.6897    0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8030   -0.4057    0.4507 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1509   -0.2861    0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0874   -1.4455    0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6474    0.8570    0.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0245    0.6198   -0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3946   -0.6095   -1.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314    1.8098   -1.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6223    1.0890    0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977    0.0839    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0995   -0.5869    0.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878   -1.1728    2.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7403   -1.7303    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4363   -2.9796    0.7398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2208   -4.1634    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962   -5.3835    0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2932   -4.2111   -1.1335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2359   -1.5073    0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3217   -0.0145    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6685    0.5269    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6116    2.0137    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8652   -0.0291    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1605    0.4864    0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4393    1.8936    0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4261    2.4062   -0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2496    1.4669   -1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6618    3.8356   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9415    4.5815    0.4832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6759    4.3765   -0.9875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0209   -1.4219   -0.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2942   -2.0101   -1.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4692   -3.4810   -1.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4073   -1.3330   -2.3314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1907    0.4503    1.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764    0.4405    2.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6597    1.8354    0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7217    1.9921    1.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3496   -3.1472   -2.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292   -1.6911   -3.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482   -2.2649   -2.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137   -0.0503   -2.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0095    0.6166   -2.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1314    1.7462   -1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4454   -0.5958   -0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1448    3.2031    1.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282    2.8599    0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4308    1.2028    2.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9800    3.0592    1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
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 44 97  1  0
 44 98  1  0
 45 99  1  0
 45100  1  0
 46101  1  0
 46102  1  0
M  END

  Mrv0541 05061308492D          

 46 49  0  0  0  0            999 V2000
    0.0975    0.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583   -2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6520   -3.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6563    0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2996    1.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0979   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5223   -1.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9587   -1.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102   -1.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4088   -0.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8347   -3.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3314    0.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1334    1.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3538   -1.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5511    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8950   -0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2390   -0.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2708   -0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2261   -0.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7071    0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1784   -1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3284   -3.8573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5370    0.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7324   -0.6877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0193    1.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238   -2.4418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0511   -0.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8341    0.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 20  1  1  0  0  0  0
 20 12  2  0  0  0  0
 21  2  1  0  0  0  0
 22  3  1  0  0  0  0
 23  4  1  0  0  0  0
 24  5  1  0  0  0  0
 25 14  1  0  0  0  0
 26 18  1  0  0  0  0
 26 21  1  0  0  0  0
 27 13  1  0  0  0  0
 27 21  1  0  0  0  0
 28 19  1  0  0  0  0
 29 19  1  0  0  0  0
 30 15  1  0  0  0  0
 31 18  1  0  0  0  0
 32 25  2  0  0  0  0
 32 28  1  0  0  0  0
 33 20  1  0  0  0  0
 34  6  1  0  0  0  0
 34  7  1  0  0  0  0
 34 29  1  0  0  0  0
 34 30  1  0  0  0  0
 35  8  1  0  0  0  0
 35 16  1  0  0  0  0
 35 25  1  0  0  0  0
 35 29  1  0  0  0  0
 36  9  1  0  0  0  0
 36 17  1  0  0  0  0
 36 26  1  0  0  0  0
 37 10  1  0  0  0  0
 37 31  1  0  0  0  0
 37 32  1  0  0  0  0
 37 36  1  0  0  0  0
 38 22  2  0  0  0  0
 39 23  2  0  0  0  0
 40 24  2  0  0  0  0
 41 33  2  0  0  0  0
 42 33  1  0  0  0  0
 43 11  1  0  0  0  0
 43 28  1  0  0  0  0
 44 22  1  0  0  0  0
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 45 23  1  0  0  0  0
 45 30  1  0  0  0  0
 46 24  1  0  0  0  0
 46 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035978

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1CC2C(C)(C)C(CCC2(C)C2=C1C1(C)C(CC(C(C)C(C\C=C(/C)C(O)=O)OC(C)=O)C1(C)CC2)OC(C)=O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H56O9/c1-20(33(41)42)12-13-27(44-22(3)38)21(2)26-18-31(46-24(5)40)37(10)32-25(14-17-36(26,37)9)35(8)16-15-30(45-23(4)39)34(6,7)29(35)19-28(32)43-11/h12,21,26-31H,13-19H2,1-11H3,(H,41,42)/b20-12+

> <INCHI_KEY>
GXKWNYCHKLAQPO-UDWIEESQSA-N

> <FORMULA>
C37H56O9

> <MOLECULAR_WEIGHT>
644.8351

> <EXACT_MASS>
644.39243339

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
72.75895698596676

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-5-(acetyloxy)-6-[5,12-bis(acetyloxy)-9-methoxy-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>
6.06

> <JCHEM_LOGP>
5.094480923666667

> <ALOGPS_LOGS>
-6.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.41620371210062

> <JCHEM_PKA_STRONGEST_BASIC>
-4.150406642073968

> <JCHEM_POLAR_SURFACE_AREA>
125.43000000000002

> <JCHEM_REFRACTIVITY>
173.09109999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.10e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-5-(acetyloxy)-6-[5,12-bis(acetyloxy)-9-methoxy-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

$$$$

HMDB0035978
     RDKit          3D
O-Methylganoderic acid O
102105  0  0  0  0  0  0  0  0999 V2000
    1.8188   -2.1807   -2.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0742   -1.4557   -1.3106 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282   -0.2393   -1.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6363    0.7597   -1.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748    0.4750   -0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0961    1.3007    0.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4481    2.7625    0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    0.7171    1.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2631    0.7180    1.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8835    0.6897    0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8030   -0.4057    0.4507 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1509   -0.2861    0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0874   -1.4455    0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6474    0.8570    0.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0245    0.6198   -0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3946   -0.6095   -1.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314    1.8098   -1.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6223    1.0890    0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977    0.0839    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0995   -0.5869    0.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878   -1.1728    2.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7403   -1.7303    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4363   -2.9796    0.7398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2208   -4.1634    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962   -5.3835    0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2932   -4.2111   -1.1335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2359   -1.5073    0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3217   -0.0145    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6685    0.5269    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6116    2.0137    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8652   -0.0291    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1605    0.4864    0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4393    1.8936    0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4261    2.4062   -0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2496    1.4669   -1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6618    3.8356   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9415    4.5815    0.4832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6759    4.3765   -0.9875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0209   -1.4219   -0.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2942   -2.0101   -1.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4692   -3.4810   -1.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4073   -1.3330   -2.3314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1907    0.4503    1.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764    0.4405    2.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6597    1.8354    0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7217    1.9921    1.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3496   -3.1472   -2.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292   -1.6911   -3.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482   -2.2649   -2.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137   -0.0503   -2.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0095    0.6166   -2.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1314    1.7462   -1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4454   -0.5958   -0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1448    3.2031    1.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282    2.8599    0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8645    3.3146   -0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4195   -0.3545    2.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308    1.2028    2.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6039    1.6181    2.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6131   -0.1449    2.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5480    1.5987    0.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5430   -2.3985    0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7185   -1.5156    1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7730   -1.3054   -0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9585   -1.4786   -1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4989   -0.6506   -1.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9336   -0.4775   -2.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3404    2.4236   -1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0521    2.4708   -1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5880    1.5359   -2.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9895   -2.0747    1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736   -0.5159    2.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860   -1.5370    2.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7393   -1.7216   -0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0246   -5.2160    1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6372   -6.1995    0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948   -1.7818    1.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7674   -2.1442   -0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0666    0.1527   -0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7166    0.5385    1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4308    2.2260   -0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7075    2.1986   -0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6062    2.7124    1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9329    0.3374   -1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9828   -0.1444    0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1591    0.0929    1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8998    2.6088    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0102    2.0658   -1.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6203    0.9260   -1.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8175    0.7603   -0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3547    5.0354   -0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0782   -4.0427   -0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5333   -3.7653   -1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9342   -3.7743   -2.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0347    1.4463    2.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3037   -0.3119    2.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6662    0.4058    3.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4961    1.9586   -0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3298    2.5821    1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6162    1.8020    2.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9800    3.0592    1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  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
 12 13  1  0
 12 14  2  0
 10 15  1  0
 15 16  1  0
 15 17  1  0
  6 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 22 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 36 38  1  0
 31 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 28 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 19  3  1  0
 43 20  1  0
 15  5  1  0
 46 18  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  7 54  1  0
  7 55  1  0
  7 56  1  0
  8 57  1  0
  8 58  1  0
  9 59  1  0
  9 60  1  0
 10 61  1  0
 13 62  1  0
 13 63  1  0
 13 64  1  0
 16 65  1  0
 16 66  1  0
 16 67  1  0
 17 68  1  0
 17 69  1  0
 17 70  1  0
 21 71  1  0
 21 72  1  0
 21 73  1  0
 22 74  1  0
 25 75  1  0
 25 76  1  0
 25 77  1  0
 27 78  1  0
 27 79  1  0
 28 80  1  0
 29 81  1  0
 30 82  1  0
 30 83  1  0
 30 84  1  0
 31 85  1  0
 32 86  1  0
 32 87  1  0
 33 88  1  0
 35 89  1  0
 35 90  1  0
 35 91  1  0
 38 92  1  0
 41 93  1  0
 41 94  1  0
 41 95  1  0
 44 96  1  0
 44 97  1  0
 44 98  1  0
 45 99  1  0
 45100  1  0
 46101  1  0
 46102  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       0.182   0.937   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.029  -4.979   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.084  -6.195   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.068   0.959   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.033   3.898   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.990   1.591   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.852   0.919   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.958  -3.022   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.261  -3.773   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.825   0.556   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.026   3.406   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.183  -1.705   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.343  -1.916   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.442  -3.293   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.990  -2.480   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.473  -2.751   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.926  -3.564   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.966  -0.858   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.011   1.052   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.763  -0.279   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.448  -3.553   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.558  -5.985   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.552   0.688   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.982   2.359   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.965  -1.845   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.394  -2.337   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.923  -3.342   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.495   0.781   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.004  -0.125   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.513  -1.032   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.240   0.007   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.972  -0.668   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.289  -0.068   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.520   0.146   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.481  -1.574   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.933  -2.387   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.456  -0.939   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.613  -7.200   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      14.559   1.865   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.625   1.632   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -2.869   1.359   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -3.234  -1.284   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       7.503   1.958   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.978  -4.558   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      15.029  -0.761   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       5.290   1.546   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   21                                                            
CONECT    3   22                                                            
CONECT    4   23                                                            
CONECT    5   24                                                            
CONECT    6   34                                                            
CONECT    7   34                                                            
CONECT    8   35                                                            
CONECT    9   36                                                            
CONECT   10   37                                                            
CONECT   11   43                                                            
CONECT   12   13   20                                                       
CONECT   13   12   27                                                       
CONECT   14   17   25                                                       
CONECT   15   16   30                                                       
CONECT   16   15   35                                                       
CONECT   17   14   36                                                       
CONECT   18   26   31                                                       
CONECT   19   28   29                                                       
CONECT   20    1   12   33                                                  
CONECT   21    2   26   27                                                  
CONECT   22    3   38   44                                                  
CONECT   23    4   39   45                                                  
CONECT   24    5   40   46                                                  
CONECT   25   14   32   35                                                  
CONECT   26   18   21   36                                                  
CONECT   27   13   21   44                                                  
CONECT   28   19   32   43                                                  
CONECT   29   19   34   35                                                  
CONECT   30   15   34   45                                                  
CONECT   31   18   37   46                                                  
CONECT   32   25   28   37                                                  
CONECT   33   20   41   42                                                  
CONECT   34    6    7   29   30                                             
CONECT   35    8   16   25   29                                             
CONECT   36    9   17   26   37                                             
CONECT   37   10   31   32   36                                             
CONECT   38   22                                                            
CONECT   39   23                                                            
CONECT   40   24                                                            
CONECT   41   33                                                            
CONECT   42   33                                                            
CONECT   43   11   28                                                       
CONECT   44   22   27                                                       
CONECT   45   23   30                                                       
CONECT   46   24   31                                                       
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

COMPND    HMDB0035978
HETATM    1  C1  UNL     1       1.819  -2.181  -2.473  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.074  -1.456  -1.311  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.428  -0.239  -1.290  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.636   0.760  -1.541  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.575   0.475  -0.433  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.096   1.301   0.743  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.448   2.762   0.636  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.768   0.717   1.931  1.00  0.00           C  
HETATM    9  C8  UNL     1       5.263   0.718   1.830  1.00  0.00           C  
HETATM   10  C9  UNL     1       5.883   0.690   0.508  1.00  0.00           C  
HETATM   11  O2  UNL     1       6.803  -0.406   0.451  1.00  0.00           O  
HETATM   12  C10 UNL     1       8.151  -0.286   0.288  1.00  0.00           C  
HETATM   13  C11 UNL     1       9.087  -1.446   0.232  1.00  0.00           C  
HETATM   14  O3  UNL     1       8.647   0.857   0.179  1.00  0.00           O  
HETATM   15  C12 UNL     1       5.025   0.620  -0.710  1.00  0.00           C  
HETATM   16  C13 UNL     1       5.395  -0.609  -1.565  1.00  0.00           C  
HETATM   17  C14 UNL     1       5.231   1.810  -1.623  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.622   1.089   0.774  1.00  0.00           C  
HETATM   19  C16 UNL     1       0.998   0.084   0.092  1.00  0.00           C  
HETATM   20  C17 UNL     1      -0.100  -0.587   0.836  1.00  0.00           C  
HETATM   21  C18 UNL     1       0.388  -1.173   2.179  1.00  0.00           C  
HETATM   22  C19 UNL     1      -0.740  -1.730   0.133  1.00  0.00           C  
HETATM   23  O4  UNL     1      -0.436  -2.980   0.740  1.00  0.00           O  
HETATM   24  C20 UNL     1      -0.221  -4.163   0.111  1.00  0.00           C  
HETATM   25  C21 UNL     1       0.096  -5.384   0.889  1.00  0.00           C  
HETATM   26  O5  UNL     1      -0.293  -4.211  -1.134  1.00  0.00           O  
HETATM   27  C22 UNL     1      -2.236  -1.507   0.515  1.00  0.00           C  
HETATM   28  C23 UNL     1      -2.322  -0.015   0.230  1.00  0.00           C  
HETATM   29  C24 UNL     1      -3.669   0.527   0.632  1.00  0.00           C  
HETATM   30  C25 UNL     1      -3.612   2.014   0.200  1.00  0.00           C  
HETATM   31  C26 UNL     1      -4.865  -0.029   0.021  1.00  0.00           C  
HETATM   32  C27 UNL     1      -6.161   0.486   0.597  1.00  0.00           C  
HETATM   33  C28 UNL     1      -6.439   1.894   0.549  1.00  0.00           C  
HETATM   34  C29 UNL     1      -7.426   2.406  -0.205  1.00  0.00           C  
HETATM   35  C30 UNL     1      -8.250   1.467  -1.014  1.00  0.00           C  
HETATM   36  C31 UNL     1      -7.662   3.836  -0.214  1.00  0.00           C  
HETATM   37  O6  UNL     1      -6.942   4.581   0.483  1.00  0.00           O  
HETATM   38  O7  UNL     1      -8.676   4.377  -0.988  1.00  0.00           O  
HETATM   39  O8  UNL     1      -5.021  -1.422  -0.051  1.00  0.00           O  
HETATM   40  C32 UNL     1      -5.294  -2.010  -1.279  1.00  0.00           C  
HETATM   41  C33 UNL     1      -5.469  -3.481  -1.416  1.00  0.00           C  
HETATM   42  O9  UNL     1      -5.407  -1.333  -2.331  1.00  0.00           O  
HETATM   43  C34 UNL     1      -1.191   0.450   1.112  1.00  0.00           C  
HETATM   44  C35 UNL     1      -1.576   0.441   2.586  1.00  0.00           C  
HETATM   45  C36 UNL     1      -0.660   1.835   0.850  1.00  0.00           C  
HETATM   46  C37 UNL     1       0.722   1.992   1.540  1.00  0.00           C  
HETATM   47  H1  UNL     1       2.350  -3.147  -2.374  1.00  0.00           H  
HETATM   48  H2  UNL     1       2.329  -1.691  -3.356  1.00  0.00           H  
HETATM   49  H3  UNL     1       0.748  -2.265  -2.657  1.00  0.00           H  
HETATM   50  H4  UNL     1       0.714  -0.050  -2.087  1.00  0.00           H  
HETATM   51  H5  UNL     1       3.010   0.617  -2.552  1.00  0.00           H  
HETATM   52  H6  UNL     1       2.131   1.746  -1.497  1.00  0.00           H  
HETATM   53  H7  UNL     1       3.445  -0.596  -0.083  1.00  0.00           H  
HETATM   54  H8  UNL     1       3.145   3.203   1.633  1.00  0.00           H  
HETATM   55  H9  UNL     1       4.528   2.860   0.588  1.00  0.00           H  
HETATM   56  H10 UNL     1       2.864   3.315  -0.104  1.00  0.00           H  
HETATM   57  H11 UNL     1       3.419  -0.354   2.014  1.00  0.00           H  
HETATM   58  H12 UNL     1       3.431   1.203   2.862  1.00  0.00           H  
HETATM   59  H13 UNL     1       5.604   1.618   2.429  1.00  0.00           H  
HETATM   60  H14 UNL     1       5.613  -0.145   2.474  1.00  0.00           H  
HETATM   61  H15 UNL     1       6.548   1.599   0.390  1.00  0.00           H  
HETATM   62  H16 UNL     1       8.543  -2.398   0.057  1.00  0.00           H  
HETATM   63  H17 UNL     1       9.718  -1.516   1.140  1.00  0.00           H  
HETATM   64  H18 UNL     1       9.773  -1.305  -0.629  1.00  0.00           H  
HETATM   65  H19 UNL     1       4.959  -1.479  -1.032  1.00  0.00           H  
HETATM   66  H20 UNL     1       6.499  -0.651  -1.638  1.00  0.00           H  
HETATM   67  H21 UNL     1       4.934  -0.477  -2.577  1.00  0.00           H  
HETATM   68  H22 UNL     1       4.340   2.424  -1.763  1.00  0.00           H  
HETATM   69  H23 UNL     1       6.052   2.471  -1.216  1.00  0.00           H  
HETATM   70  H24 UNL     1       5.588   1.536  -2.636  1.00  0.00           H  
HETATM   71  H25 UNL     1       0.990  -2.075   1.846  1.00  0.00           H  
HETATM   72  H26 UNL     1       1.074  -0.516   2.705  1.00  0.00           H  
HETATM   73  H27 UNL     1      -0.486  -1.537   2.710  1.00  0.00           H  
HETATM   74  H28 UNL     1      -0.739  -1.722  -0.944  1.00  0.00           H  
HETATM   75  H29 UNL     1       1.147  -5.736   0.697  1.00  0.00           H  
HETATM   76  H30 UNL     1       0.025  -5.216   1.980  1.00  0.00           H  
HETATM   77  H31 UNL     1      -0.637  -6.200   0.647  1.00  0.00           H  
HETATM   78  H32 UNL     1      -2.295  -1.782   1.562  1.00  0.00           H  
HETATM   79  H33 UNL     1      -2.767  -2.144  -0.180  1.00  0.00           H  
HETATM   80  H34 UNL     1      -2.067   0.153  -0.807  1.00  0.00           H  
HETATM   81  H35 UNL     1      -3.717   0.539   1.729  1.00  0.00           H  
HETATM   82  H36 UNL     1      -4.431   2.226  -0.563  1.00  0.00           H  
HETATM   83  H37 UNL     1      -2.708   2.199  -0.455  1.00  0.00           H  
HETATM   84  H38 UNL     1      -3.606   2.712   1.004  1.00  0.00           H  
HETATM   85  H39 UNL     1      -4.933   0.337  -1.073  1.00  0.00           H  
HETATM   86  H40 UNL     1      -6.983  -0.144   0.145  1.00  0.00           H  
HETATM   87  H41 UNL     1      -6.159   0.093   1.678  1.00  0.00           H  
HETATM   88  H42 UNL     1      -5.900   2.609   1.141  1.00  0.00           H  
HETATM   89  H43 UNL     1      -9.010   2.066  -1.557  1.00  0.00           H  
HETATM   90  H44 UNL     1      -7.620   0.926  -1.765  1.00  0.00           H  
HETATM   91  H45 UNL     1      -8.817   0.760  -0.375  1.00  0.00           H  
HETATM   92  H46 UNL     1      -9.355   5.035  -0.614  1.00  0.00           H  
HETATM   93  H47 UNL     1      -5.078  -4.043  -0.559  1.00  0.00           H  
HETATM   94  H48 UNL     1      -6.533  -3.765  -1.570  1.00  0.00           H  
HETATM   95  H49 UNL     1      -4.934  -3.774  -2.346  1.00  0.00           H  
HETATM   96  H50 UNL     1      -2.035   1.446   2.827  1.00  0.00           H  
HETATM   97  H51 UNL     1      -2.304  -0.312   2.868  1.00  0.00           H  
HETATM   98  H52 UNL     1      -0.666   0.406   3.217  1.00  0.00           H  
HETATM   99  H53 UNL     1      -0.496   1.959  -0.231  1.00  0.00           H  
HETATM  100  H54 UNL     1      -1.330   2.582   1.302  1.00  0.00           H  
HETATM  101  H55 UNL     1       0.616   1.802   2.589  1.00  0.00           H  
HETATM  102  H56 UNL     1       0.980   3.059   1.393  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3
CONECT    3    4   19   50
CONECT    4    5   51   52
CONECT    5    6   15   53
CONECT    6    7    8   18
CONECT    7   54   55   56
CONECT    8    9   57   58
CONECT    9   10   59   60
CONECT   10   11   15   61
CONECT   11   12
CONECT   12   13   14   14
CONECT   13   62   63   64
CONECT   15   16   17
CONECT   16   65   66   67
CONECT   17   68   69   70
CONECT   18   19   19   46
CONECT   19   20
CONECT   20   21   22   43
CONECT   21   71   72   73
CONECT   22   23   27   74
CONECT   23   24
CONECT   24   25   26   26
CONECT   25   75   76   77
CONECT   27   28   78   79
CONECT   28   29   43   80
CONECT   29   30   31   81
CONECT   30   82   83   84
CONECT   31   32   39   85
CONECT   32   33   86   87
CONECT   33   34   34   88
CONECT   34   35   36
CONECT   35   89   90   91
CONECT   36   37   37   38
CONECT   38   92
CONECT   39   40
CONECT   40   41   42   42
CONECT   41   93   94   95
CONECT   43   44   45
CONECT   44   96   97   98
CONECT   45   46   99  100
CONECT   46  101  102
END

HMDB0035978
     RDKit          3D
O-Methylganoderic acid O
102105  0  0  0  0  0  0  0  0999 V2000
    1.8188   -2.1807   -2.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0742   -1.4557   -1.3106 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282   -0.2393   -1.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6363    0.7597   -1.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748    0.4750   -0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0961    1.3007    0.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4481    2.7625    0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    0.7171    1.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2631    0.7180    1.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0245    0.6198   -0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2314    1.8098   -1.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6223    1.0890    0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
O-Methylganoderate O	Generator
3a,15a,22S-Triacetoxy-7a-methoxylanosta-8,24E-dien-26-Oic acid	HMDB
(2E)-5-(Acetyloxy)-6-[5,12-bis(acetyloxy)-9-methoxy-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

C₃₇H₅₆O₉

Average Molecular Weight

644.8351

Monoisotopic Molecular Weight

644.39243339

IUPAC Name

(2E)-5-(acetyloxy)-6-[5,12-bis(acetyloxy)-9-methoxy-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

(2E)-5-(acetyloxy)-6-[5,12-bis(acetyloxy)-9-methoxy-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

Not Available

SMILES

COC1CC2C(C)(C)C(CCC2(C)C2=C1C1(C)C(CC(C(C)C(C\C=C(/C)C(O)=O)OC(C)=O)C1(C)CC2)OC(C)=O)OC(C)=O

InChI Identifier

InChI=1S/C37H56O9/c1-20(33(41)42)12-13-27(44-22(3)38)21(2)26-18-31(46-24(5)40)37(10)32-25(14-17-36(26,37)9)35(8)16-15-30(45-23(4)39)34(6,7)29(35)19-28(32)43-11/h12,21,26-31H,13-19H2,1-11H3,(H,41,42)/b20-12+

InChI Key

GXKWNYCHKLAQPO-UDWIEESQSA-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
Bile acid, alcohol, or derivatives
Steroid ester
Steroid acid
Steroid
Tetracarboxylic acid or derivatives
Carboxylic acid ester
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
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: HMDB0035978)

Source

Endogenous

Endogenous (HMDB: HMDB0035978)

Plant

Plant (HMDB: HMDB0035978)

Animal

Animal (HMDB: HMDB0035978)

Exogenous

Food

Food (HMDB: HMDB0035978)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0035978)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035978)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035978)

Lipid metabolism pathway (HMDB: HMDB0035978)

Cellular process

Cell signaling (HMDB: HMDB0035978)

Biochemical process

Lipid transport (HMDB: HMDB0035978)

Role

Biological role

Energy source (HMDB: HMDB0035978)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035978)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	228 - 229.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00051 g/L	ALOGPS
logP	6.06	ALOGPS
logP	5.09	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	4.42	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	125.43 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	173.09 m³·mol⁻¹	ChemAxon
Polarizability	72.76 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	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]+	247.304	31661259
DarkChem	[M-H]-	238.196	31661259
DeepCCS	[M+H]+	239.922	30932474
DeepCCS	[M-H]-	238.097	30932474
DeepCCS	[M-2H]-	271.339	30932474
DeepCCS	[M+Na]+	245.564	30932474
AllCCS	[M+H]+	248.2	32859911
AllCCS	[M+H-H2O]+	247.4	32859911
AllCCS	[M+NH4]+	249.0	32859911
AllCCS	[M+Na]+	249.2	32859911
AllCCS	[M-H]-	243.6	32859911
AllCCS	[M+Na-2H]-	248.1	32859911
AllCCS	[M+HCOO]-	253.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
O-Methylganoderic acid O	COC1CC2C(C)(C)C(CCC2(C)C2=C1C1(C)C(CC(C(C)C(C\C=C(/C)C(O)=O)OC(C)=O)C1(C)CC2)OC(C)=O)OC(C)=O	5272.3	Standard polar	33892256
O-Methylganoderic acid O	COC1CC2C(C)(C)C(CCC2(C)C2=C1C1(C)C(CC(C(C)C(C\C=C(/C)C(O)=O)OC(C)=O)C1(C)CC2)OC(C)=O)OC(C)=O	3894.2	Standard non polar	33892256
O-Methylganoderic acid O	COC1CC2C(C)(C)C(CCC2(C)C2=C1C1(C)C(CC(C(C)C(C\C=C(/C)C(O)=O)OC(C)=O)C1(C)CC2)OC(C)=O)OC(C)=O	4171.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
O-Methylganoderic acid O,1TMS,isomer #1	COC1CC2C(C)(CCC(OC(C)=O)C2(C)C)C2=C1C1(C)C(OC(C)=O)CC(C(C)C(C/C=C(\C)C(=O)O[Si](C)(C)C)OC(C)=O)C1(C)CC2	4014.4	Semi standard non polar	33892256
O-Methylganoderic acid O,1TBDMS,isomer #1	COC1CC2C(C)(CCC(OC(C)=O)C2(C)C)C2=C1C1(C)C(OC(C)=O)CC(C(C)C(C/C=C(\C)C(=O)O[Si](C)(C)C(C)(C)C)OC(C)=O)C1(C)CC2	4267.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - O-Methylganoderic acid O GC-MS (Non-derivatized) - 70eV, Positive	splash10-0080-1001392000-c1e06c0e31e8e3de579a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-Methylganoderic acid O GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-Methylganoderic acid O GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-Methylganoderic acid O GC-MS ("O-Methylganoderic acid O,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-11-02	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 - O-Methylganoderic acid O 10V, Positive-QTOF	splash10-0f7a-0000096000-a3ce6508e64919ef350d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Methylganoderic acid O 20V, Positive-QTOF	splash10-000i-0000091000-4a4d8a7171a6be474f9c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Methylganoderic acid O 40V, Positive-QTOF	splash10-0a4i-0101090000-4c864e21299ecab49bf1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Methylganoderic acid O 10V, Negative-QTOF	splash10-0udl-1000049000-3c914d2d31a101fc87b0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Methylganoderic acid O 20V, Negative-QTOF	splash10-0pbl-1000094000-013f878ff2bab2be3a73	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Methylganoderic acid O 40V, Negative-QTOF	splash10-0a4i-2000090000-e9c58f66208e41f8def9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Methylganoderic acid O 10V, Negative-QTOF	splash10-0a4i-9000000000-c67e97533b028a7f652f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Methylganoderic acid O 20V, Negative-QTOF	splash10-0a4i-9000021000-60078d95dcd91cbbd841	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Methylganoderic acid O 40V, Negative-QTOF	splash10-0a4l-9400000000-a2961e9d0d491f6b9dd8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Methylganoderic acid O 10V, Positive-QTOF	splash10-00bi-0100190000-9ff6df76784c62291044	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Methylganoderic acid O 20V, Positive-QTOF	splash10-000i-0200290000-2027d261560327abd4fd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Methylganoderic acid O 40V, Positive-QTOF	splash10-03k9-5901330000-edae20b3364e11037aaf	2021-09-23	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

FDB014783

KNApSAcK ID

Not Available

Chemspider ID

74886444

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13916718

PDB ID

Not Available

ChEBI ID

190086

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 O-Methylganoderic acid O (HMDB0035978)

MOL for HMDB0035978 (O-Methylganoderic acid O)

3D MOL for HMDB0035978 (O-Methylganoderic acid O)

3D SDF for HMDB0035978 (O-Methylganoderic acid O)

3D-SDF for HMDB0035978 (O-Methylganoderic acid O)

PDB for HMDB0035978 (O-Methylganoderic acid O)

3D PDB for HMDB0035978 (O-Methylganoderic acid O)

SMILES for HMDB0035978 (O-Methylganoderic acid O)

INCHI for HMDB0035978 (O-Methylganoderic acid O)

Structure for HMDB0035978 (O-Methylganoderic acid O)

3D Structure for HMDB0035978 (O-Methylganoderic acid O)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra