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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:21:19 UTC

Update Date

2022-03-07 02:56:43 UTC

HMDB ID

HMDB0040772

Secondary Accession Numbers

HMDB40772

Metabolite Identification

Common Name

Isothankunic acid

Description

Isothankunic acid, also known as isothankunate, 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 Isothankunic acid.

Structure

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


  Mrv0541 05061312072D          

 36 40  0  0  0  0            999 V2000
    7.9078   -1.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2578   -1.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9319    2.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3703   -0.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1090    1.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5689    1.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0203   -0.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953   -0.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9078    0.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7203   -0.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453   -0.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4953    1.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4328    1.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2578    1.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828    1.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450    1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4953   -0.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6703   -0.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4328    0.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828    0.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3078    0.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578    1.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2578    0.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0828    1.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0203    1.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578    0.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    1.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7203    1.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6703    1.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453    1.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018    2.2159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828    0.4068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453    2.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6703    2.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9078    1.8357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3095    1.9830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 14 13  1  0  0  0  0
 17  1  1  0  0  0  0
 17  9  1  0  0  0  0
 18  2  1  0  0  0  0
 18 17  1  0  0  0  0
 19  7  2  0  0  0  0
 20  8  1  0  0  0  0
 21 10  1  0  0  0  0
 22 15  1  0  0  0  0
 23 18  1  0  0  0  0
 23 19  1  0  0  0  0
 25  3  1  0  0  0  0
 25 13  1  0  0  0  0
 25 19  1  0  0  0  0
 26  4  1  0  0  0  0
 26 11  1  0  0  0  0
 26 20  1  0  0  0  0
 27  5  1  0  0  0  0
 27 15  1  0  0  0  0
 27 20  1  0  0  0  0
 27 25  1  0  0  0  0
 28  6  1  0  0  0  0
 28 16  1  0  0  0  0
 28 21  1  0  0  0  0
 29 12  1  0  0  0  0
 29 14  1  0  0  0  0
 29 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30 22  1  0  0  0  0
 30 26  1  0  0  0  0
 30 28  1  0  0  0  0
 31 16  1  0  0  0  0
 32 21  1  0  0  0  0
 33 22  1  0  0  0  0
 34 24  2  0  0  0  0
 35 24  1  0  0  0  0
 36 30  1  0  0  0  0
M  END

HMDB0040772
     RDKit          3D
Isothankunic acid
 84 88  0  0  0  0  0  0  0  0999 V2000
   -3.8907    2.4848   -2.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4669    1.4043   -1.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4745    1.9342    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7659    1.1488    1.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8640   -0.3400    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2728   -0.8132    0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6132   -1.8155    1.6676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3385   -0.2508    0.2602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1612   -1.0718    1.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7045   -0.8694    2.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0330   -1.2283    0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2841   -2.6694    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7426   -0.4262   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0570    0.3545   -1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283    0.5125   -1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662   -0.7561   -0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4446   -1.0226    0.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9362   -2.2101    1.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7858    0.1921    1.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2319    0.4447    1.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773    0.0556    3.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1523    0.0023    0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9759   -1.0205    1.2746 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2168    1.0432    0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7350    2.4087    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1178    1.1464    1.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0835    2.1141    1.2873 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1550    0.5128   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7392   -0.6564   -0.2179 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4421    0.2027   -1.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9514    0.1562   -1.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545   -0.6303   -0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0851   -2.0519   -0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1962   -0.5907   -0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8635    0.0653   -1.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9186   -0.9095   -2.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9890    2.8738   -1.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5123    2.0335   -3.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6210    3.3001   -2.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5263    2.0954    0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1593    1.4409    2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1858    0.0786    0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4896   -2.1323    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5932   -0.6524    2.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2776   -1.4029    2.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6220   -2.7675   -0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7451    0.5570   -2.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6343    1.4137   -0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7877   -1.5412   -1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6334   -1.8945    2.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1201   -2.7219    2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4495   -2.9856    1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1662    1.0797    1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3924   -0.1163    2.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3269    1.5773    1.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2827    0.6158    3.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0383   -0.9760    2.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6394    2.5471    0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1091    2.8056   -0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1230    3.1896    0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370    0.1935    1.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5594    1.5352    2.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0302    2.9085    1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9478    1.2830   -0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6570   -0.5006    0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6234    1.0963   -2.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8628   -0.6360   -2.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5934    1.1717   -1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2650   -2.7180   -1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3372   -1.7165   -0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0198   -1.8118   -1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8598   -0.4087   -2.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5734   -1.3475   -3.1577 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  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
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 32 22  1  0
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  1 37  1  0
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  2 40  1  0
  3 41  1  0
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  4 43  1  0
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  8 45  1  0
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 33 78  1  0
 33 79  1  0
 34 80  1  0
 35 81  1  0
 36 82  1  0
 36 83  1  0
 36 84  1  0
M  END


  Mrv0541 05061312072D          

 36 40  0  0  0  0            999 V2000
    7.9078   -1.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2578   -1.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9319    2.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3703   -0.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1090    1.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5689    1.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0203   -0.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953   -0.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9078    0.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7203   -0.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453   -0.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4953    1.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4328    1.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2578    1.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828    1.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450    1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4328    0.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828    0.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3078    0.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578    1.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2578    0.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0828    1.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0203    1.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578    0.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6703    1.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8018    2.2159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5453    2.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6703    2.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9078    1.8357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3095    1.9830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 14 13  1  0  0  0  0
 17  1  1  0  0  0  0
 17  9  1  0  0  0  0
 18  2  1  0  0  0  0
 18 17  1  0  0  0  0
 19  7  2  0  0  0  0
 20  8  1  0  0  0  0
 21 10  1  0  0  0  0
 22 15  1  0  0  0  0
 23 18  1  0  0  0  0
 23 19  1  0  0  0  0
 25  3  1  0  0  0  0
 25 13  1  0  0  0  0
 25 19  1  0  0  0  0
 26  4  1  0  0  0  0
 26 11  1  0  0  0  0
 26 20  1  0  0  0  0
 27  5  1  0  0  0  0
 27 15  1  0  0  0  0
 27 20  1  0  0  0  0
 27 25  1  0  0  0  0
 28  6  1  0  0  0  0
 28 16  1  0  0  0  0
 28 21  1  0  0  0  0
 29 12  1  0  0  0  0
 29 14  1  0  0  0  0
 29 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30 22  1  0  0  0  0
 30 26  1  0  0  0  0
 30 28  1  0  0  0  0
 31 16  1  0  0  0  0
 32 21  1  0  0  0  0
 33 22  1  0  0  0  0
 34 24  2  0  0  0  0
 35 24  1  0  0  0  0
 36 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040772

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2(CCC3(C)C(=CCC4C3(C)CC(O)C3(O)C(C)(CO)C(O)CCC43C)C2C1C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O6/c1-17-9-12-29(24(34)35)14-13-25(3)19(23(29)18(17)2)7-8-20-26(4)11-10-21(32)28(6,16-31)30(26,36)22(33)15-27(20,25)5/h7,17-18,20-23,31-33,36H,8-16H2,1-6H3,(H,34,35)

> <INCHI_KEY>
BMPKVVLYKVNDQD-UHFFFAOYSA-N

> <FORMULA>
C30H48O6

> <MOLECULAR_WEIGHT>
504.6985

> <EXACT_MASS>
504.345089268

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
57.10851620189884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8,8a,10-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.2227383410000012

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.982236197280258

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.515951857066867

> <JCHEM_PKA_STRONGEST_BASIC>
-2.822185864580111

> <JCHEM_POLAR_SURFACE_AREA>
118.22

> <JCHEM_REFRACTIVITY>
138.20829999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8,8a,10-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,5,6,7,8,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040772
     RDKit          3D
Isothankunic acid
 84 88  0  0  0  0  0  0  0  0999 V2000
   -3.8907    2.4848   -2.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4669    1.4043   -1.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4745    1.9342    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7659    1.1488    1.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8640   -0.3400    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2728   -0.8132    0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6132   -1.8155    1.6676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3385   -0.2508    0.2602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1612   -1.0718    1.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7045   -0.8694    2.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0330   -1.2283    0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2841   -2.6694    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7426   -0.4262   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0570    0.3545   -1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283    0.5125   -1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662   -0.7561   -0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4446   -1.0226    0.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9362   -2.2101    1.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7858    0.1921    1.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2319    0.4447    1.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773    0.0556    3.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1523    0.0023    0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9759   -1.0205    1.2746 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2168    1.0432    0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7350    2.4087    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1178    1.1464    1.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0835    2.1141    1.2873 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1550    0.5128   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7392   -0.6564   -0.2179 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4421    0.2027   -1.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9514    0.1562   -1.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545   -0.6303   -0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0851   -2.0519   -0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1962   -0.5907   -0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8635    0.0653   -1.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9186   -0.9095   -2.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9890    2.8738   -1.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5123    2.0335   -3.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6210    3.3001   -2.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5368    1.3662   -1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0288    2.9739    0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5263    2.0954    0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1593    1.4409    2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7058    1.4258    1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1858    0.0786    0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4896   -2.1323    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5932   -0.6524    2.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5139    0.2166    2.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776   -1.4029    2.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6220   -2.7675   -0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0231   -3.1568    0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852   -3.3138    0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581    0.9485   -1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7451    0.5570   -2.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6343    1.4137   -0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7877   -1.5412   -1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6334   -1.8945    2.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1201   -2.7219    2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4495   -2.9856    1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1662    1.0797    1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3924   -0.1163    2.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3269    1.5773    1.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2827    0.6158    3.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0383   -0.9760    2.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6394    2.5471    0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1091    2.8056   -0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1230    3.1896    0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370    0.1935    1.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5594    1.5352    2.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0302    2.9085    1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9478    1.2830   -0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6570   -0.5006    0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6234    1.0963   -2.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8628   -0.6360   -2.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5934    1.1717   -1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5165   -0.3804   -2.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5834   -2.4831    0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8355   -2.0862   -1.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2650   -2.7180   -1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3372   -1.7165   -0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1731    0.1722   -2.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0198   -1.8118   -1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8598   -0.4087   -2.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5734   -1.3475   -3.1577 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  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 24 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 13 34  1  0
 34 35  1  0
 35 36  1  0
 35  2  1  0
 34  5  1  0
 17 11  1  0
 32 22  1  0
 32 16  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 12 50  1  0
 12 51  1  0
 12 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 21 63  1  0
 23 64  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 28 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
 34 80  1  0
 35 81  1  0
 36 82  1  0
 36 83  1  0
 36 84  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      14.761  -1.908   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.681  -1.908   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.206   3.867   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.291  -0.574   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.670   3.625   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.929   3.720   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.371  -0.574   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.831  -0.574   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.761   0.759   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.211  -0.574   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.751  -0.574   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.991   2.093   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.141   3.427   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.681   3.427   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.061   3.427   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.764   2.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.991  -0.574   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.451  -0.574   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.141   0.759   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.061   0.759   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.441   0.759   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.521   3.427   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.681   0.759   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.221   3.427   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.371   2.093   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.521   0.759   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.831   2.093   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.211   2.093   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.451   2.093   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.751   2.093   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.497   4.136   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.901   0.759   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.751   4.760   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      12.451   4.760   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      14.761   3.427   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       4.311   3.702   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   18                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7    8   19                                                       
CONECT    8    7   20                                                       
CONECT    9   12   17                                                       
CONECT   10   11   21                                                       
CONECT   11   10   26                                                       
CONECT   12    9   29                                                       
CONECT   13   14   25                                                       
CONECT   14   13   29                                                       
CONECT   15   22   27                                                       
CONECT   16   28   31                                                       
CONECT   17    1    9   18                                                  
CONECT   18    2   17   23                                                  
CONECT   19    7   23   25                                                  
CONECT   20    8   26   27                                                  
CONECT   21   10   28   32                                                  
CONECT   22   15   30   33                                                  
CONECT   23   18   19   29                                                  
CONECT   24   29   34   35                                                  
CONECT   25    3   13   19   27                                             
CONECT   26    4   11   20   30                                             
CONECT   27    5   15   20   25                                             
CONECT   28    6   16   21   30                                             
CONECT   29   12   14   23   24                                             
CONECT   30   22   26   28   36                                             
CONECT   31   16                                                            
CONECT   32   21                                                            
CONECT   33   22                                                            
CONECT   34   24                                                            
CONECT   35   24                                                            
CONECT   36   30                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

COMPND    HMDB0040772
HETATM    1  C1  UNL     1      -3.891   2.485  -2.289  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.467   1.404  -1.349  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.475   1.934   0.017  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.766   1.149   1.085  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.864  -0.340   0.857  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.273  -0.813   0.937  1.00  0.00           C  
HETATM    7  O1  UNL     1      -5.613  -1.816   1.668  1.00  0.00           O  
HETATM    8  O2  UNL     1      -6.338  -0.251   0.260  1.00  0.00           O  
HETATM    9  C7  UNL     1      -3.161  -1.072   1.976  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.705  -0.869   2.019  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.033  -1.228   0.694  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.284  -2.669   0.308  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.743  -0.426  -0.330  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.057   0.355  -1.099  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.428   0.512  -1.041  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.066  -0.756  -0.476  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.445  -1.023   0.817  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.936  -2.210   1.595  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.786   0.192   1.682  1.00  0.00           C  
HETATM   20  C18 UNL     1       2.232   0.445   1.762  1.00  0.00           C  
HETATM   21  O3  UNL     1       2.677   0.056   3.057  1.00  0.00           O  
HETATM   22  C19 UNL     1       3.152   0.002   0.713  1.00  0.00           C  
HETATM   23  O4  UNL     1       3.976  -1.020   1.275  1.00  0.00           O  
HETATM   24  C20 UNL     1       4.217   1.043   0.380  1.00  0.00           C  
HETATM   25  C21 UNL     1       3.735   2.409   0.106  1.00  0.00           C  
HETATM   26  C22 UNL     1       5.118   1.146   1.631  1.00  0.00           C  
HETATM   27  O5  UNL     1       6.084   2.114   1.287  1.00  0.00           O  
HETATM   28  C23 UNL     1       5.155   0.513  -0.694  1.00  0.00           C  
HETATM   29  O6  UNL     1       5.739  -0.656  -0.218  1.00  0.00           O  
HETATM   30  C24 UNL     1       4.442   0.203  -1.973  1.00  0.00           C  
HETATM   31  C25 UNL     1       2.951   0.156  -1.742  1.00  0.00           C  
HETATM   32  C26 UNL     1       2.554  -0.630  -0.511  1.00  0.00           C  
HETATM   33  C27 UNL     1       3.085  -2.052  -0.768  1.00  0.00           C  
HETATM   34  C28 UNL     1      -3.196  -0.591  -0.470  1.00  0.00           C  
HETATM   35  C29 UNL     1      -3.864   0.065  -1.605  1.00  0.00           C  
HETATM   36  C30 UNL     1      -4.919  -0.909  -2.173  1.00  0.00           C  
HETATM   37  H1  UNL     1      -2.989   2.874  -1.733  1.00  0.00           H  
HETATM   38  H2  UNL     1      -3.512   2.033  -3.212  1.00  0.00           H  
HETATM   39  H3  UNL     1      -4.621   3.300  -2.444  1.00  0.00           H  
HETATM   40  H4  UNL     1      -5.537   1.366  -1.727  1.00  0.00           H  
HETATM   41  H5  UNL     1      -4.029   2.974   0.074  1.00  0.00           H  
HETATM   42  H6  UNL     1      -5.526   2.095   0.404  1.00  0.00           H  
HETATM   43  H7  UNL     1      -4.159   1.441   2.076  1.00  0.00           H  
HETATM   44  H8  UNL     1      -2.706   1.426   1.047  1.00  0.00           H  
HETATM   45  H9  UNL     1      -7.186   0.079   0.678  1.00  0.00           H  
HETATM   46  H10 UNL     1      -3.490  -2.132   1.962  1.00  0.00           H  
HETATM   47  H11 UNL     1      -3.593  -0.652   2.929  1.00  0.00           H  
HETATM   48  H12 UNL     1      -1.514   0.217   2.168  1.00  0.00           H  
HETATM   49  H13 UNL     1      -1.278  -1.403   2.871  1.00  0.00           H  
HETATM   50  H14 UNL     1      -1.622  -2.768  -0.769  1.00  0.00           H  
HETATM   51  H15 UNL     1      -2.023  -3.157   0.983  1.00  0.00           H  
HETATM   52  H16 UNL     1      -0.385  -3.314   0.330  1.00  0.00           H  
HETATM   53  H17 UNL     1      -1.558   0.948  -1.829  1.00  0.00           H  
HETATM   54  H18 UNL     1       0.745   0.557  -2.112  1.00  0.00           H  
HETATM   55  H19 UNL     1       0.634   1.414  -0.496  1.00  0.00           H  
HETATM   56  H20 UNL     1       0.788  -1.541  -1.246  1.00  0.00           H  
HETATM   57  H21 UNL     1       1.633  -1.894   2.401  1.00  0.00           H  
HETATM   58  H22 UNL     1       0.120  -2.722   2.189  1.00  0.00           H  
HETATM   59  H23 UNL     1       1.450  -2.986   1.052  1.00  0.00           H  
HETATM   60  H24 UNL     1       0.166   1.080   1.437  1.00  0.00           H  
HETATM   61  H25 UNL     1       0.392  -0.116   2.702  1.00  0.00           H  
HETATM   62  H26 UNL     1       2.327   1.577   1.842  1.00  0.00           H  
HETATM   63  H27 UNL     1       2.283   0.616   3.748  1.00  0.00           H  
HETATM   64  H28 UNL     1       4.038  -0.976   2.236  1.00  0.00           H  
HETATM   65  H29 UNL     1       2.639   2.547   0.141  1.00  0.00           H  
HETATM   66  H30 UNL     1       4.109   2.806  -0.887  1.00  0.00           H  
HETATM   67  H31 UNL     1       4.123   3.190   0.829  1.00  0.00           H  
HETATM   68  H32 UNL     1       5.637   0.193   1.785  1.00  0.00           H  
HETATM   69  H33 UNL     1       4.559   1.535   2.480  1.00  0.00           H  
HETATM   70  H34 UNL     1       6.030   2.909   1.888  1.00  0.00           H  
HETATM   71  H35 UNL     1       5.948   1.283  -0.812  1.00  0.00           H  
HETATM   72  H36 UNL     1       6.657  -0.501   0.109  1.00  0.00           H  
HETATM   73  H37 UNL     1       4.623   1.096  -2.645  1.00  0.00           H  
HETATM   74  H38 UNL     1       4.863  -0.636  -2.521  1.00  0.00           H  
HETATM   75  H39 UNL     1       2.593   1.172  -1.775  1.00  0.00           H  
HETATM   76  H40 UNL     1       2.516  -0.380  -2.636  1.00  0.00           H  
HETATM   77  H41 UNL     1       3.583  -2.483   0.105  1.00  0.00           H  
HETATM   78  H42 UNL     1       3.836  -2.086  -1.586  1.00  0.00           H  
HETATM   79  H43 UNL     1       2.265  -2.718  -1.175  1.00  0.00           H  
HETATM   80  H44 UNL     1      -3.337  -1.717  -0.614  1.00  0.00           H  
HETATM   81  H45 UNL     1      -3.173   0.172  -2.466  1.00  0.00           H  
HETATM   82  H46 UNL     1      -5.020  -1.812  -1.528  1.00  0.00           H  
HETATM   83  H47 UNL     1      -5.860  -0.409  -2.415  1.00  0.00           H  
HETATM   84  H48 UNL     1      -4.573  -1.347  -3.158  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3   35   40
CONECT    3    4   41   42
CONECT    4    5   43   44
CONECT    5    6    9   34
CONECT    6    7    7    8
CONECT    8   45
CONECT    9   10   46   47
CONECT   10   11   48   49
CONECT   11   12   13   17
CONECT   12   50   51   52
CONECT   13   14   14   34
CONECT   14   15   53
CONECT   15   16   54   55
CONECT   16   17   32   56
CONECT   17   18   19
CONECT   18   57   58   59
CONECT   19   20   60   61
CONECT   20   21   22   62
CONECT   21   63
CONECT   22   23   24   32
CONECT   23   64
CONECT   24   25   26   28
CONECT   25   65   66   67
CONECT   26   27   68   69
CONECT   27   70
CONECT   28   29   30   71
CONECT   29   72
CONECT   30   31   73   74
CONECT   31   32   75   76
CONECT   32   33
CONECT   33   77   78   79
CONECT   34   35   80
CONECT   35   36   81
CONECT   36   82   83   84
END

HMDB0040772
     RDKit          3D
Isothankunic acid
 84 88  0  0  0  0  0  0  0  0999 V2000
   -3.8907    2.4848   -2.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4669    1.4043   -1.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4745    1.9342    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7659    1.1488    1.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8640   -0.3400    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2728   -0.8132    0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6132   -1.8155    1.6676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3385   -0.2508    0.2602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1612   -1.0718    1.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7045   -0.8694    2.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0330   -1.2283    0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2841   -2.6694    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7426   -0.4262   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0570    0.3545   -1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283    0.5125   -1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662   -0.7561   -0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4446   -1.0226    0.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9362   -2.2101    1.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7858    0.1921    1.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2319    0.4447    1.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773    0.0556    3.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1523    0.0023    0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9759   -1.0205    1.2746 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2168    1.0432    0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7350    2.4087    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1178    1.1464    1.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0835    2.1141    1.2873 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1550    0.5128   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7392   -0.6564   -0.2179 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4421    0.2027   -1.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9514    0.1562   -1.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545   -0.6303   -0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0851   -2.0519   -0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1962   -0.5907   -0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8635    0.0653   -1.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9186   -0.9095   -2.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9890    2.8738   -1.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5123    2.0335   -3.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6210    3.3001   -2.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5368    1.3662   -1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0288    2.9739    0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5263    2.0954    0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1593    1.4409    2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7058    1.4258    1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1858    0.0786    0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4896   -2.1323    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5932   -0.6524    2.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5139    0.2166    2.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776   -1.4029    2.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6220   -2.7675   -0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0231   -3.1568    0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852   -3.3138    0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581    0.9485   -1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7451    0.5570   -2.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6343    1.4137   -0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7877   -1.5412   -1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6334   -1.8945    2.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1201   -2.7219    2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4495   -2.9856    1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1662    1.0797    1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3924   -0.1163    2.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3269    1.5773    1.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2827    0.6158    3.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0383   -0.9760    2.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6394    2.5471    0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1091    2.8056   -0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1230    3.1896    0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370    0.1935    1.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5594    1.5352    2.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0302    2.9085    1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9478    1.2830   -0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6570   -0.5006    0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6234    1.0963   -2.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8628   -0.6360   -2.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5934    1.1717   -1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5165   -0.3804   -2.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5834   -2.4831    0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8355   -2.0862   -1.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2650   -2.7180   -1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3372   -1.7165   -0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1731    0.1722   -2.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0198   -1.8118   -1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8598   -0.4087   -2.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5734   -1.3475   -3.1577 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  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 24 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 13 34  1  0
 34 35  1  0
 35 36  1  0
 35  2  1  0
 34  5  1  0
 17 11  1  0
 32 22  1  0
 32 16  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 12 50  1  0
 12 51  1  0
 12 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 21 63  1  0
 23 64  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 28 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
 34 80  1  0
 35 81  1  0
 36 82  1  0
 36 83  1  0
 36 84  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Isothankunate	Generator
8,8a,10-Trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	HMDB

Chemical Formula

C₃₀H₄₈O₆

Average Molecular Weight

504.6985

Monoisotopic Molecular Weight

504.345089268

IUPAC Name

8,8a,10-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

8,8a,10-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,5,6,7,8,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

22882-19-5

SMILES

CC1CCC2(CCC3(C)C(=CCC4C3(C)CC(O)C3(O)C(C)(CO)C(O)CCC43C)C2C1C)C(O)=O

InChI Identifier

InChI=1S/C30H48O6/c1-17-9-12-29(24(34)35)14-13-25(3)19(23(29)18(17)2)7-8-20-26(4)11-10-21(32)28(6,16-31)30(26,36)22(33)15-27(20,25)5/h7,17-18,20-23,31-33,36H,8-16H2,1-6H3,(H,34,35)

InChI Key

BMPKVVLYKVNDQD-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
3-hydroxysteroid
8-hydroxysteroid
7-hydroxysteroid
Hydroxysteroid
Steroid
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Polyol
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
Primary alcohol
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0040772)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040772)

Source

Endogenous

Endogenous (HMDB: HMDB0040772)

Plant

Plant (HMDB: HMDB0040772)

Animal

Animal (HMDB: HMDB0040772)

Exogenous

Food

Food (HMDB: HMDB0040772)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0040772)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0040772)

Cellular process

Cell signaling (HMDB: HMDB0040772)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0040772)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040772)

Nutrient

Nutrient (HMDB: HMDB0040772)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040772)

Emulsifier (HMDB: HMDB0040772)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	288 - 290 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.13 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.024 g/L	ALOGPS
logP	3.57	ALOGPS
logP	3.22	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.52	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	118.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	138.21 m³·mol⁻¹	ChemAxon
Polarizability	57.11 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	215.274	31661259
DarkChem	[M-H]-	206.606	31661259
DeepCCS	[M-2H]-	248.238	30932474
DeepCCS	[M+Na]+	223.662	30932474
AllCCS	[M+H]+	218.2	32859911
AllCCS	[M+H-H2O]+	216.7	32859911
AllCCS	[M+NH4]+	219.5	32859911
AllCCS	[M+Na]+	219.9	32859911
AllCCS	[M-H]-	215.5	32859911
AllCCS	[M+Na-2H]-	217.9	32859911
AllCCS	[M+HCOO]-	220.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isothankunic acid	CC1CCC2(CCC3(C)C(=CCC4C3(C)CC(O)C3(O)C(C)(CO)C(O)CCC43C)C2C1C)C(O)=O	3282.1	Standard polar	33892256
Isothankunic acid	CC1CCC2(CCC3(C)C(=CCC4C3(C)CC(O)C3(O)C(C)(CO)C(O)CCC43C)C2C1C)C(O)=O	3714.9	Standard non polar	33892256
Isothankunic acid	CC1CCC2(CCC3(C)C(=CCC4C3(C)CC(O)C3(O)C(C)(CO)C(O)CCC43C)C2C1C)C(O)=O	4367.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isothankunic acid,1TMS,isomer #1	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C3(C)CC(O[Si](C)(C)C)C3(O)C(C)(CO)C(O)CCC43C)C2C1C	4351.5	Semi standard non polar	33892256
Isothankunic acid,1TMS,isomer #2	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C3(C)CC(O)C3(O[Si](C)(C)C)C(C)(CO)C(O)CCC43C)C2C1C	4337.4	Semi standard non polar	33892256
Isothankunic acid,1TMS,isomer #3	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C3(C)CC(O)C3(O)C(C)(CO[Si](C)(C)C)C(O)CCC43C)C2C1C	4326.4	Semi standard non polar	33892256
Isothankunic acid,1TMS,isomer #4	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C3(C)CC(O)C3(O)C(C)(CO)C(O[Si](C)(C)C)CCC43C)C2C1C	4356.3	Semi standard non polar	33892256
Isothankunic acid,1TMS,isomer #5	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C3(C)CC(O)C3(O)C(C)(CO)C(O)CCC43C)C2C1C	4266.2	Semi standard non polar	33892256
Isothankunic acid,2TMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C3(C)CC(O[Si](C)(C)C)C3(O)C(C)(CO)C(O)CCC43C)C2C1C	4275.3	Semi standard non polar	33892256
Isothankunic acid,2TMS,isomer #10	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C3(C)CC(O)C3(O)C(C)(CO)C(O[Si](C)(C)C)CCC43C)C2C1C	4300.4	Semi standard non polar	33892256
Isothankunic acid,2TMS,isomer #2	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C3(C)CC(O[Si](C)(C)C)C3(O[Si](C)(C)C)C(C)(CO)C(O)CCC43C)C2C1C	4348.0	Semi standard non polar	33892256
Isothankunic acid,2TMS,isomer #3	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C3(C)CC(O[Si](C)(C)C)C3(O)C(C)(CO[Si](C)(C)C)C(O)CCC43C)C2C1C	4363.5	Semi standard non polar	33892256
Isothankunic acid,2TMS,isomer #4	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C3(C)CC(O[Si](C)(C)C)C3(O)C(C)(CO)C(O[Si](C)(C)C)CCC43C)C2C1C	4376.1	Semi standard non polar	33892256
Isothankunic acid,2TMS,isomer #5	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C3(C)CC(O)C3(O[Si](C)(C)C)C(C)(CO)C(O)CCC43C)C2C1C	4240.3	Semi standard non polar	33892256
Isothankunic acid,2TMS,isomer #6	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C3(C)CC(O)C3(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C(O)CCC43C)C2C1C	4345.4	Semi standard non polar	33892256
Isothankunic acid,2TMS,isomer #7	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C3(C)CC(O)C3(O[Si](C)(C)C)C(C)(CO)C(O[Si](C)(C)C)CCC43C)C2C1C	4338.6	Semi standard non polar	33892256
Isothankunic acid,2TMS,isomer #8	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C3(C)CC(O)C3(O)C(C)(CO[Si](C)(C)C)C(O)CCC43C)C2C1C	4273.1	Semi standard non polar	33892256
Isothankunic acid,2TMS,isomer #9	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C3(C)CC(O)C3(O)C(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)CCC43C)C2C1C	4380.0	Semi standard non polar	33892256
Isothankunic acid,3TMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C3(C)CC(O[Si](C)(C)C)C3(O[Si](C)(C)C)C(C)(CO)C(O)CCC43C)C2C1C	4180.4	Semi standard non polar	33892256
Isothankunic acid,3TMS,isomer #10	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C3(C)CC(O)C3(O)C(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)CCC43C)C2C1C	4231.6	Semi standard non polar	33892256
Isothankunic acid,3TMS,isomer #2	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C3(C)CC(O[Si](C)(C)C)C3(O)C(C)(CO[Si](C)(C)C)C(O)CCC43C)C2C1C	4190.7	Semi standard non polar	33892256
Isothankunic acid,3TMS,isomer #3	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C3(C)CC(O[Si](C)(C)C)C3(O)C(C)(CO)C(O[Si](C)(C)C)CCC43C)C2C1C	4210.0	Semi standard non polar	33892256
Isothankunic acid,3TMS,isomer #4	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C3(C)CC(O[Si](C)(C)C)C3(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C(O)CCC43C)C2C1C	4308.4	Semi standard non polar	33892256
Isothankunic acid,3TMS,isomer #5	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C3(C)CC(O[Si](C)(C)C)C3(O[Si](C)(C)C)C(C)(CO)C(O[Si](C)(C)C)CCC43C)C2C1C	4283.2	Semi standard non polar	33892256
Isothankunic acid,3TMS,isomer #6	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C3(C)CC(O[Si](C)(C)C)C3(O)C(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)CCC43C)C2C1C	4309.2	Semi standard non polar	33892256
Isothankunic acid,3TMS,isomer #7	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C3(C)CC(O)C3(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C(O)CCC43C)C2C1C	4168.7	Semi standard non polar	33892256
Isothankunic acid,3TMS,isomer #8	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C3(C)CC(O)C3(O[Si](C)(C)C)C(C)(CO)C(O[Si](C)(C)C)CCC43C)C2C1C	4159.9	Semi standard non polar	33892256
Isothankunic acid,3TMS,isomer #9	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C3(C)CC(O)C3(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)CCC43C)C2C1C	4280.8	Semi standard non polar	33892256
Isothankunic acid,4TMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C3(C)CC(O[Si](C)(C)C)C3(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C(O)CCC43C)C2C1C	4099.5	Semi standard non polar	33892256
Isothankunic acid,4TMS,isomer #2	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C3(C)CC(O[Si](C)(C)C)C3(O[Si](C)(C)C)C(C)(CO)C(O[Si](C)(C)C)CCC43C)C2C1C	4089.5	Semi standard non polar	33892256
Isothankunic acid,4TMS,isomer #3	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C3(C)CC(O[Si](C)(C)C)C3(O)C(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)CCC43C)C2C1C	4095.3	Semi standard non polar	33892256
Isothankunic acid,4TMS,isomer #4	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C3(C)CC(O[Si](C)(C)C)C3(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)CCC43C)C2C1C	4206.5	Semi standard non polar	33892256
Isothankunic acid,4TMS,isomer #5	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C3(C)CC(O)C3(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)CCC43C)C2C1C	4066.9	Semi standard non polar	33892256
Isothankunic acid,5TMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C3(C)CC(O[Si](C)(C)C)C3(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)CCC43C)C2C1C	4019.1	Semi standard non polar	33892256
Isothankunic acid,1TBDMS,isomer #1	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C3(C)CC(O[Si](C)(C)C(C)(C)C)C3(O)C(C)(CO)C(O)CCC43C)C2C1C	4573.4	Semi standard non polar	33892256
Isothankunic acid,1TBDMS,isomer #2	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C3(C)CC(O)C3(O[Si](C)(C)C(C)(C)C)C(C)(CO)C(O)CCC43C)C2C1C	4564.8	Semi standard non polar	33892256
Isothankunic acid,1TBDMS,isomer #3	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C3(C)CC(O)C3(O)C(C)(CO[Si](C)(C)C(C)(C)C)C(O)CCC43C)C2C1C	4567.9	Semi standard non polar	33892256
Isothankunic acid,1TBDMS,isomer #4	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C3(C)CC(O)C3(O)C(C)(CO)C(O[Si](C)(C)C(C)(C)C)CCC43C)C2C1C	4576.9	Semi standard non polar	33892256
Isothankunic acid,1TBDMS,isomer #5	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C3(C)CC(O)C3(O)C(C)(CO)C(O)CCC43C)C2C1C	4513.3	Semi standard non polar	33892256
Isothankunic acid,2TBDMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C3(C)CC(O[Si](C)(C)C(C)(C)C)C3(O)C(C)(CO)C(O)CCC43C)C2C1C	4723.9	Semi standard non polar	33892256
Isothankunic acid,2TBDMS,isomer #10	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C3(C)CC(O)C3(O)C(C)(CO)C(O[Si](C)(C)C(C)(C)C)CCC43C)C2C1C	4765.5	Semi standard non polar	33892256
Isothankunic acid,2TBDMS,isomer #2	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C3(C)CC(O[Si](C)(C)C(C)(C)C)C3(O[Si](C)(C)C(C)(C)C)C(C)(CO)C(O)CCC43C)C2C1C	4788.6	Semi standard non polar	33892256
Isothankunic acid,2TBDMS,isomer #3	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C3(C)CC(O[Si](C)(C)C(C)(C)C)C3(O)C(C)(CO[Si](C)(C)C(C)(C)C)C(O)CCC43C)C2C1C	4813.1	Semi standard non polar	33892256
Isothankunic acid,2TBDMS,isomer #4	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C3(C)CC(O[Si](C)(C)C(C)(C)C)C3(O)C(C)(CO)C(O[Si](C)(C)C(C)(C)C)CCC43C)C2C1C	4813.9	Semi standard non polar	33892256
Isothankunic acid,2TBDMS,isomer #5	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C3(C)CC(O)C3(O[Si](C)(C)C(C)(C)C)C(C)(CO)C(O)CCC43C)C2C1C	4680.1	Semi standard non polar	33892256
Isothankunic acid,2TBDMS,isomer #6	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C3(C)CC(O)C3(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C(O)CCC43C)C2C1C	4784.8	Semi standard non polar	33892256
Isothankunic acid,2TBDMS,isomer #7	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C3(C)CC(O)C3(O[Si](C)(C)C(C)(C)C)C(C)(CO)C(O[Si](C)(C)C(C)(C)C)CCC43C)C2C1C	4770.2	Semi standard non polar	33892256
Isothankunic acid,2TBDMS,isomer #8	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C3(C)CC(O)C3(O)C(C)(CO[Si](C)(C)C(C)(C)C)C(O)CCC43C)C2C1C	4751.6	Semi standard non polar	33892256
Isothankunic acid,2TBDMS,isomer #9	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C3(C)CC(O)C3(O)C(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CCC43C)C2C1C	4835.2	Semi standard non polar	33892256
Isothankunic acid,3TBDMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C3(C)CC(O[Si](C)(C)C(C)(C)C)C3(O[Si](C)(C)C(C)(C)C)C(C)(CO)C(O)CCC43C)C2C1C	4833.0	Semi standard non polar	33892256
Isothankunic acid,3TBDMS,isomer #10	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C3(C)CC(O)C3(O)C(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CCC43C)C2C1C	4902.7	Semi standard non polar	33892256
Isothankunic acid,3TBDMS,isomer #2	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C3(C)CC(O[Si](C)(C)C(C)(C)C)C3(O)C(C)(CO[Si](C)(C)C(C)(C)C)C(O)CCC43C)C2C1C	4847.1	Semi standard non polar	33892256
Isothankunic acid,3TBDMS,isomer #3	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C3(C)CC(O[Si](C)(C)C(C)(C)C)C3(O)C(C)(CO)C(O[Si](C)(C)C(C)(C)C)CCC43C)C2C1C	4869.1	Semi standard non polar	33892256
Isothankunic acid,3TBDMS,isomer #4	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C3(C)CC(O[Si](C)(C)C(C)(C)C)C3(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C(O)CCC43C)C2C1C	4948.1	Semi standard non polar	33892256
Isothankunic acid,3TBDMS,isomer #5	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C3(C)CC(O[Si](C)(C)C(C)(C)C)C3(O[Si](C)(C)C(C)(C)C)C(C)(CO)C(O[Si](C)(C)C(C)(C)C)CCC43C)C2C1C	4930.1	Semi standard non polar	33892256
Isothankunic acid,3TBDMS,isomer #6	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C3(C)CC(O[Si](C)(C)C(C)(C)C)C3(O)C(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CCC43C)C2C1C	4959.4	Semi standard non polar	33892256
Isothankunic acid,3TBDMS,isomer #7	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C3(C)CC(O)C3(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C(O)CCC43C)C2C1C	4818.5	Semi standard non polar	33892256
Isothankunic acid,3TBDMS,isomer #8	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C3(C)CC(O)C3(O[Si](C)(C)C(C)(C)C)C(C)(CO)C(O[Si](C)(C)C(C)(C)C)CCC43C)C2C1C	4811.9	Semi standard non polar	33892256
Isothankunic acid,3TBDMS,isomer #9	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C3(C)CC(O)C3(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CCC43C)C2C1C	4917.2	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 - Isothankunic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-1213900000-0063e3ca0d1a578ad197	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isothankunic acid GC-MS (2 TMS) - 70eV, Positive	splash10-001i-3301069000-4a5e2c41ec0f21391381	2017-10-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isothankunic acid 10V, Positive-QTOF	splash10-00kr-0000910000-1b3638207c0c2c6929ce	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isothankunic acid 20V, Positive-QTOF	splash10-014r-0000900000-608fc8879150bd5a645d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isothankunic acid 40V, Positive-QTOF	splash10-002f-2022900000-afa868190bc1bcae4dae	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isothankunic acid 10V, Negative-QTOF	splash10-0udi-0000970000-e57c4d360c61fee53efc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isothankunic acid 20V, Negative-QTOF	splash10-0a6u-0000910000-837c70a9aa3983b3efc0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isothankunic acid 40V, Negative-QTOF	splash10-0a6u-2000900000-2ee7653732e7706398c5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isothankunic acid 10V, Negative-QTOF	splash10-0fk9-0000960000-8592f47c907108a07891	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isothankunic acid 20V, Negative-QTOF	splash10-0fk9-0000940000-87d5aa31771492ca25ff	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isothankunic acid 40V, Negative-QTOF	splash10-0zos-2000920000-6ba559a9e74f72d8ad1d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isothankunic acid 10V, Positive-QTOF	splash10-0a4i-0000590000-10d287cfc25ce8efa91c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isothankunic acid 20V, Positive-QTOF	splash10-0a4r-6305920000-20ee33b876f59bd45915	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isothankunic acid 40V, Positive-QTOF	splash10-06dr-6922000000-7632c1f411f628419116	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020588

KNApSAcK ID

C00051005

Chemspider ID

35015022

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12302703

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1886251

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 Isothankunic acid (HMDB0040772)

MOL for HMDB0040772 (Isothankunic acid)

3D MOL for HMDB0040772 (Isothankunic acid)

3D SDF for HMDB0040772 (Isothankunic acid)

3D-SDF for HMDB0040772 (Isothankunic acid)

PDB for HMDB0040772 (Isothankunic acid)

3D PDB for HMDB0040772 (Isothankunic acid)

SMILES for HMDB0040772 (Isothankunic acid)

INCHI for HMDB0040772 (Isothankunic acid)

Structure for HMDB0040772 (Isothankunic acid)

3D Structure for HMDB0040772 (Isothankunic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra