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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:20:51 UTC

Update Date

2022-03-07 02:54:07 UTC

HMDB ID

HMDB0034500

Secondary Accession Numbers

HMDB34500

Metabolite Identification

Common Name

Protobassic acid

Description

Protobassic acid, also known as protobassate, 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 Protobassic acid.

Structure

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


  Mrv0541 02241217262D          

 36 40  0  0  0  0            999 V2000
   -3.5719   -1.6752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569   -1.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719   -0.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285    0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -2.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -1.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0109   -1.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124   -1.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -1.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127   -2.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    2.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    1.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    0.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6585    0.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6585    0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583    2.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583    1.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -0.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6727   -2.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127    3.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6740    3.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583   -0.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583    0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719    0.7994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3908   -3.0817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 27  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 34  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 36  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
M  END

HMDB0034500
     RDKit          3D
Protobassic acid
 84 88  0  0  0  0  0  0  0  0999 V2000
    6.0552    2.2431    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9262    1.3476    0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6079    1.9342    1.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -0.0056    0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5496   -1.1210    0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7969   -1.1072   -0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8880   -1.0937   -1.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191   -0.1736   -2.3515 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7877   -2.1405   -1.5312 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9975   -2.3373   -0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5393   -2.3225   -0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8452   -1.0148   -0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238   -1.0244   -2.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908   -0.0242   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2844    0.6054    0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0866    0.3044    1.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602    0.2729    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3452    0.6937    0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4373    2.2075    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8415    0.6082    1.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3063    0.8655    1.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6746    0.4121    3.2672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1909    0.1707    1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1042   -1.2144    1.2865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7244    0.3120   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4682   -0.8431   -1.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1955    1.5232   -1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6201    1.4569   -1.0607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2999   -0.0824   -0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351   -0.3666   -1.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8376    0.7892   -2.6010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3827   -0.9678   -1.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182   -1.0078   -0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1261   -2.2455    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482    0.1895   -0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272    1.4145   -0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1059    2.1742   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7739    3.2904    0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0045    2.0305    0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4923    2.3682    2.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0471    1.2240    2.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9104    2.7983    1.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0968   -0.0283    1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2796   -0.2223    0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1097   -2.0792    0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8623   -1.1391    1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7464   -2.9348   -0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2373   -2.8579   -1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4431   -3.0972    0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0911   -3.1126   -0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4339   -2.4135    0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1222   -0.0534   -2.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5087   -1.8188   -2.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1672   -1.4191   -2.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8333    1.3369    1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207   -0.6983    1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4229    0.9970    2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849    1.0408   -0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4096    2.6238    0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5752    2.4124   -0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1055    2.7388    0.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5494   -0.2812    2.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708    1.4702    2.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5527    1.9603    1.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4929    0.8328    3.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2129    0.5218    1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8100   -1.7248    0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5276   -0.8565   -0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9446   -1.7916   -1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4469   -0.6192   -2.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9971    1.4664   -2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9563    2.4932   -0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0006    2.1883   -1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3671   -1.0942    0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4471   -1.0900   -2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8994    1.0422   -2.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8416   -0.3889   -2.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047   -2.0222   -2.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818   -3.0415    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5222   -2.0680    1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8763   -2.8228   -0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8747    0.2666   -1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0606    1.9899   -1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693    2.1504    0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 25 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 14 35  1  0
 35 36  1  0
 36  2  1  0
 35  6  1  0
 33 12  1  0
 33 17  1  0
 29 18  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 13 52  1  0
 13 53  1  0
 13 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 19 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 22 65  1  0
 23 66  1  0
 24 67  1  0
 26 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  0
 29 74  1  0
 30 75  1  0
 31 76  1  0
 32 77  1  0
 32 78  1  0
 34 79  1  0
 34 80  1  0
 34 81  1  0
 35 82  1  0
 36 83  1  0
 36 84  1  0
M  END


  Mrv0541 02241217262D          

 36 40  0  0  0  0            999 V2000
   -3.5719   -1.6752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569   -1.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719   -0.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285    0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -2.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -1.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0109   -1.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124   -1.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6127   -2.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    2.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    1.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    0.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6585    0.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6585    0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583    2.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583    1.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7149   -0.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6127    3.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6740    3.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583   -0.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583    0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719    0.7994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3908   -3.0817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 27  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 34  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 36  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034500

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC34C)C2C1)C(O)=O

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

> <INCHI_KEY>
IDQVFXZQPGAVAM-UHFFFAOYSA-N

> <FORMULA>
C30H48O6

> <MOLECULAR_WEIGHT>
504.6985

> <EXACT_MASS>
504.345089268

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
57.689521776703785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,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>
3.51

> <JCHEM_LOGP>
2.9303938726666665

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.530807290816668

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6448773358814535

> <JCHEM_PKA_STRONGEST_BASIC>
-2.789446682069287

> <JCHEM_POLAR_SURFACE_AREA>
118.22

> <JCHEM_REFRACTIVITY>
138.35320000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.43e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034500
     RDKit          3D
Protobassic acid
 84 88  0  0  0  0  0  0  0  0999 V2000
    6.0552    2.2431    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9262    1.3476    0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6079    1.9342    1.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -0.0056    0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5496   -1.1210    0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7969   -1.1072   -0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8880   -1.0937   -1.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191   -0.1736   -2.3515 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7877   -2.1405   -1.5312 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9975   -2.3373   -0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5393   -2.3225   -0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8452   -1.0148   -0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238   -1.0244   -2.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908   -0.0242   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2844    0.6054    0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0866    0.3044    1.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602    0.2729    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3452    0.6937    0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4373    2.2075    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8415    0.6082    1.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3063    0.8655    1.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6746    0.4121    3.2672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1909    0.1707    1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1042   -1.2144    1.2865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7244    0.3120   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4682   -0.8431   -1.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1955    1.5232   -1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6201    1.4569   -1.0607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2999   -0.0824   -0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351   -0.3666   -1.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8376    0.7892   -2.6010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3827   -0.9678   -1.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182   -1.0078   -0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1261   -2.2455    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482    0.1895   -0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272    1.4145   -0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1059    2.1742   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7739    3.2904    0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0045    2.0305    0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4923    2.3682    2.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0471    1.2240    2.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9104    2.7983    1.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0968   -0.0283    1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2796   -0.2223    0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1097   -2.0792    0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8623   -1.1391    1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7464   -2.9348   -0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2373   -2.8579   -1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4431   -3.0972    0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0911   -3.1126   -0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4339   -2.4135    0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1222   -0.0534   -2.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5087   -1.8188   -2.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1672   -1.4191   -2.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8333    1.3369    1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207   -0.6983    1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4229    0.9970    2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849    1.0408   -0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4096    2.6238    0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5752    2.4124   -0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1055    2.7388    0.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5494   -0.2812    2.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708    1.4702    2.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5527    1.9603    1.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4929    0.8328    3.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2129    0.5218    1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8100   -1.7248    0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5276   -0.8565   -0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9446   -1.7916   -1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4469   -0.6192   -2.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9971    1.4664   -2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9563    2.4932   -0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0006    2.1883   -1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3671   -1.0942    0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4471   -1.0900   -2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8994    1.0422   -2.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8416   -0.3889   -2.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047   -2.0222   -2.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818   -3.0415    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5222   -2.0680    1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8763   -2.8228   -0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8747    0.2666   -1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0606    1.9899   -1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693    2.1504    0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 25 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 14 35  1  0
 35 36  1  0
 36  2  1  0
 35  6  1  0
 33 12  1  0
 33 17  1  0
 29 18  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 13 52  1  0
 13 53  1  0
 13 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 19 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 22 65  1  0
 23 66  1  0
 24 67  1  0
 26 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  0
 29 74  1  0
 30 75  1  0
 31 76  1  0
 32 77  1  0
 32 78  1  0
 34 79  1  0
 34 80  1  0
 34 81  1  0
 35 82  1  0
 36 83  1  0
 36 84  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -6.668  -3.127   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -5.333  -2.357   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.333  -0.817   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -6.668  -0.047   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.001  -0.047   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -0.817   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   0.722   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.332  -4.667   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.332  -3.127   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.020  -2.357   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -0.817   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.770  -2.152   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -2.357   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001  -3.127   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.010  -4.305   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   3.802   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   2.262   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   1.492   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   2.262   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.229   1.492   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.229   0.014   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   3.802   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335   2.262   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001   1.492   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -0.047   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667  -0.817   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334  -0.047   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334  -1.587   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.989  -4.305   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.010   5.753   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001   4.572   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.991   5.753   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.335  -0.817   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.335   0.722   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.668   1.492   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -4.463  -5.753   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   13   21                                             
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   21   27                                             
CONECT   12   11                                                            
CONECT   13    6    9   14                                                  
CONECT   14    2   13   15   29                                             
CONECT   15   14                                                            
CONECT   16   17   31                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21    6   11   20                                                  
CONECT   22   23   31                                                       
CONECT   23   22   24                                                       
CONECT   24   17   23   25   34                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   11   18   26   28                                             
CONECT   28   27                                                            
CONECT   29   14   36                                                       
CONECT   30   31                                                            
CONECT   31   16   22   30   32                                             
CONECT   32   31                                                            
CONECT   33   34                                                            
CONECT   34   24   33   35                                                  
CONECT   35   34                                                            
CONECT   36   29                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

COMPND    HMDB0034500
HETATM    1  C1  UNL     1       6.055   2.243   0.038  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.926   1.348   0.576  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.608   1.934   1.939  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.518  -0.006   0.793  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.550  -1.121   0.825  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.797  -1.107  -0.517  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.888  -1.094  -1.521  1.00  0.00           C  
HETATM    8  O1  UNL     1       5.019  -0.174  -2.352  1.00  0.00           O  
HETATM    9  O2  UNL     1       5.788  -2.141  -1.531  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.998  -2.337  -0.674  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.539  -2.323  -0.359  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.845  -1.015  -0.821  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.124  -1.024  -2.317  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.691  -0.024  -0.126  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.284   0.605   0.932  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.087   0.304   1.443  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.960   0.273   0.196  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.345   0.694   0.404  1.00  0.00           C  
HETATM   19  C17 UNL     1      -2.437   2.208   0.123  1.00  0.00           C  
HETATM   20  C18 UNL     1      -2.842   0.608   1.851  1.00  0.00           C  
HETATM   21  C19 UNL     1      -4.306   0.865   1.976  1.00  0.00           C  
HETATM   22  O3  UNL     1      -4.675   0.412   3.267  1.00  0.00           O  
HETATM   23  C20 UNL     1      -5.191   0.171   1.012  1.00  0.00           C  
HETATM   24  O4  UNL     1      -5.104  -1.214   1.287  1.00  0.00           O  
HETATM   25  C21 UNL     1      -4.724   0.312  -0.437  1.00  0.00           C  
HETATM   26  C22 UNL     1      -5.468  -0.843  -1.152  1.00  0.00           C  
HETATM   27  C23 UNL     1      -5.195   1.523  -1.094  1.00  0.00           C  
HETATM   28  O5  UNL     1      -6.620   1.457  -1.061  1.00  0.00           O  
HETATM   29  C24 UNL     1      -3.300  -0.082  -0.447  1.00  0.00           C  
HETATM   30  C25 UNL     1      -2.735  -0.367  -1.786  1.00  0.00           C  
HETATM   31  O6  UNL     1      -2.838   0.789  -2.601  1.00  0.00           O  
HETATM   32  C26 UNL     1      -1.383  -0.968  -1.848  1.00  0.00           C  
HETATM   33  C27 UNL     1      -0.618  -1.008  -0.507  1.00  0.00           C  
HETATM   34  C28 UNL     1      -1.126  -2.246   0.178  1.00  0.00           C  
HETATM   35  C29 UNL     1       3.048   0.189  -0.691  1.00  0.00           C  
HETATM   36  C30 UNL     1       3.727   1.414  -0.276  1.00  0.00           C  
HETATM   37  H1  UNL     1       6.106   2.174  -1.067  1.00  0.00           H  
HETATM   38  H2  UNL     1       5.774   3.290   0.275  1.00  0.00           H  
HETATM   39  H3  UNL     1       7.004   2.030   0.537  1.00  0.00           H  
HETATM   40  H4  UNL     1       5.492   2.368   2.435  1.00  0.00           H  
HETATM   41  H5  UNL     1       4.047   1.224   2.569  1.00  0.00           H  
HETATM   42  H6  UNL     1       3.910   2.798   1.761  1.00  0.00           H  
HETATM   43  H7  UNL     1       6.097  -0.028   1.763  1.00  0.00           H  
HETATM   44  H8  UNL     1       6.280  -0.222   0.011  1.00  0.00           H  
HETATM   45  H9  UNL     1       5.110  -2.079   0.828  1.00  0.00           H  
HETATM   46  H10 UNL     1       3.862  -1.139   1.676  1.00  0.00           H  
HETATM   47  H11 UNL     1       5.746  -2.935  -0.911  1.00  0.00           H  
HETATM   48  H12 UNL     1       3.237  -2.858  -1.643  1.00  0.00           H  
HETATM   49  H13 UNL     1       3.443  -3.097   0.055  1.00  0.00           H  
HETATM   50  H14 UNL     1       1.091  -3.113  -0.985  1.00  0.00           H  
HETATM   51  H15 UNL     1       1.434  -2.414   0.718  1.00  0.00           H  
HETATM   52  H16 UNL     1       1.122  -0.053  -2.798  1.00  0.00           H  
HETATM   53  H17 UNL     1       0.509  -1.819  -2.786  1.00  0.00           H  
HETATM   54  H18 UNL     1       2.167  -1.419  -2.475  1.00  0.00           H  
HETATM   55  H19 UNL     1       1.833   1.337   1.507  1.00  0.00           H  
HETATM   56  H20 UNL     1      -0.021  -0.698   1.914  1.00  0.00           H  
HETATM   57  H21 UNL     1      -0.423   0.997   2.210  1.00  0.00           H  
HETATM   58  H22 UNL     1      -0.485   1.041  -0.498  1.00  0.00           H  
HETATM   59  H23 UNL     1      -1.410   2.624   0.361  1.00  0.00           H  
HETATM   60  H24 UNL     1      -2.575   2.412  -0.947  1.00  0.00           H  
HETATM   61  H25 UNL     1      -3.106   2.739   0.793  1.00  0.00           H  
HETATM   62  H26 UNL     1      -2.549  -0.281   2.383  1.00  0.00           H  
HETATM   63  H27 UNL     1      -2.371   1.470   2.420  1.00  0.00           H  
HETATM   64  H28 UNL     1      -4.553   1.960   1.997  1.00  0.00           H  
HETATM   65  H29 UNL     1      -5.493   0.833   3.578  1.00  0.00           H  
HETATM   66  H30 UNL     1      -6.213   0.522   1.141  1.00  0.00           H  
HETATM   67  H31 UNL     1      -5.810  -1.725   0.849  1.00  0.00           H  
HETATM   68  H32 UNL     1      -6.528  -0.856  -0.861  1.00  0.00           H  
HETATM   69  H33 UNL     1      -4.945  -1.792  -1.011  1.00  0.00           H  
HETATM   70  H34 UNL     1      -5.447  -0.619  -2.247  1.00  0.00           H  
HETATM   71  H35 UNL     1      -4.997   1.466  -2.193  1.00  0.00           H  
HETATM   72  H36 UNL     1      -4.956   2.493  -0.690  1.00  0.00           H  
HETATM   73  H37 UNL     1      -7.001   2.188  -1.607  1.00  0.00           H  
HETATM   74  H38 UNL     1      -3.367  -1.094   0.075  1.00  0.00           H  
HETATM   75  H39 UNL     1      -3.447  -1.090  -2.289  1.00  0.00           H  
HETATM   76  H40 UNL     1      -1.899   1.042  -2.806  1.00  0.00           H  
HETATM   77  H41 UNL     1      -0.842  -0.389  -2.609  1.00  0.00           H  
HETATM   78  H42 UNL     1      -1.405  -2.022  -2.203  1.00  0.00           H  
HETATM   79  H43 UNL     1      -0.382  -3.042   0.366  1.00  0.00           H  
HETATM   80  H44 UNL     1      -1.522  -2.068   1.207  1.00  0.00           H  
HETATM   81  H45 UNL     1      -1.876  -2.823  -0.450  1.00  0.00           H  
HETATM   82  H46 UNL     1       2.875   0.267  -1.812  1.00  0.00           H  
HETATM   83  H47 UNL     1       4.061   1.990  -1.209  1.00  0.00           H  
HETATM   84  H48 UNL     1       2.969   2.150   0.124  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    4   36
CONECT    3   40   41   42
CONECT    4    5   43   44
CONECT    5    6   45   46
CONECT    6    7   10   35
CONECT    7    8    8    9
CONECT    9   47
CONECT   10   11   48   49
CONECT   11   12   50   51
CONECT   12   13   14   33
CONECT   13   52   53   54
CONECT   14   15   15   35
CONECT   15   16   55
CONECT   16   17   56   57
CONECT   17   18   33   58
CONECT   18   19   20   29
CONECT   19   59   60   61
CONECT   20   21   62   63
CONECT   21   22   23   64
CONECT   22   65
CONECT   23   24   25   66
CONECT   24   67
CONECT   25   26   27   29
CONECT   26   68   69   70
CONECT   27   28   71   72
CONECT   28   73
CONECT   29   30   74
CONECT   30   31   32   75
CONECT   31   76
CONECT   32   33   77   78
CONECT   33   34
CONECT   34   79   80   81
CONECT   35   36   82
CONECT   36   83   84
END

HMDB0034500
     RDKit          3D
Protobassic acid
 84 88  0  0  0  0  0  0  0  0999 V2000
    6.0552    2.2431    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9262    1.3476    0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6079    1.9342    1.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -0.0056    0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5496   -1.1210    0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7969   -1.1072   -0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8880   -1.0937   -1.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191   -0.1736   -2.3515 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7877   -2.1405   -1.5312 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9975   -2.3373   -0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5393   -2.3225   -0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8452   -1.0148   -0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238   -1.0244   -2.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908   -0.0242   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2844    0.6054    0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0866    0.3044    1.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602    0.2729    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3452    0.6937    0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4373    2.2075    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8415    0.6082    1.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3063    0.8655    1.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6746    0.4121    3.2672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1909    0.1707    1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1042   -1.2144    1.2865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7244    0.3120   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4682   -0.8431   -1.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1955    1.5232   -1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6201    1.4569   -1.0607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2999   -0.0824   -0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351   -0.3666   -1.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8376    0.7892   -2.6010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3827   -0.9678   -1.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182   -1.0078   -0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1261   -2.2455    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482    0.1895   -0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272    1.4145   -0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1059    2.1742   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7739    3.2904    0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0045    2.0305    0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4923    2.3682    2.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0471    1.2240    2.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9104    2.7983    1.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0968   -0.0283    1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2796   -0.2223    0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1097   -2.0792    0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8623   -1.1391    1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7464   -2.9348   -0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2373   -2.8579   -1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4431   -3.0972    0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0911   -3.1126   -0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4339   -2.4135    0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1222   -0.0534   -2.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5087   -1.8188   -2.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1672   -1.4191   -2.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8333    1.3369    1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207   -0.6983    1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4229    0.9970    2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849    1.0408   -0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4096    2.6238    0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5752    2.4124   -0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1055    2.7388    0.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5494   -0.2812    2.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708    1.4702    2.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5527    1.9603    1.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4929    0.8328    3.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2129    0.5218    1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8100   -1.7248    0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5276   -0.8565   -0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9446   -1.7916   -1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4469   -0.6192   -2.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9971    1.4664   -2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9563    2.4932   -0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0006    2.1883   -1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3671   -1.0942    0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4471   -1.0900   -2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8994    1.0422   -2.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8416   -0.3889   -2.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047   -2.0222   -2.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818   -3.0415    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5222   -2.0680    1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8763   -2.8228   -0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8747    0.2666   -1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0606    1.9899   -1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693    2.1504    0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 25 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 14 35  1  0
 35 36  1  0
 36  2  1  0
 35  6  1  0
 33 12  1  0
 33 17  1  0
 29 18  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 13 52  1  0
 13 53  1  0
 13 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 19 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 22 65  1  0
 23 66  1  0
 24 67  1  0
 26 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  0
 29 74  1  0
 30 75  1  0
 31 76  1  0
 32 77  1  0
 32 78  1  0
 34 79  1  0
 34 80  1  0
 34 81  1  0
 35 82  1  0
 36 83  1  0
 36 84  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Protobassate	Generator
8,10,11-Trihydroxy-9-(hydroxymethyl)-2,2,6a,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

8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,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

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

CAS Registry Number

37905-13-8

SMILES

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC34C)C2C1)C(O)=O

InChI Identifier

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

InChI Key

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

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034500)

Source

Endogenous

Endogenous (HMDB: HMDB0034500)

Plant

Plant (HMDB: HMDB0034500)

Animal

Animal (HMDB: HMDB0034500)

Exogenous

Food

Food (HMDB: HMDB0034500)

Fruit

Tropical fruit

Guava (FooDB: FOOD00150)

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0034500)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034500)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034500)

Lipid metabolism pathway (HMDB: HMDB0034500)

Cellular process

Cell signaling (HMDB: HMDB0034500)

Biochemical process

Lipid transport (HMDB: HMDB0034500)

Role

Biological role

Energy source (HMDB: HMDB0034500)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034500)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	310 - 312 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.91 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	0.034 g/L	ALOGPS
logP	3.51	ALOGPS
logP	2.93	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	4.64	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	138.35 m³·mol⁻¹	ChemAxon
Polarizability	57.69 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]+	213.819	31661259
DarkChem	[M-H]-	207.143	31661259
DeepCCS	[M-2H]-	251.843	30932474
DeepCCS	[M+Na]+	227.268	30932474
AllCCS	[M+H]+	219.8	32859911
AllCCS	[M+H-H2O]+	218.4	32859911
AllCCS	[M+NH4]+	221.1	32859911
AllCCS	[M+Na]+	221.5	32859911
AllCCS	[M-H]-	215.4	32859911
AllCCS	[M+Na-2H]-	217.8	32859911
AllCCS	[M+HCOO]-	220.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.27 minutes	32390414
Predicted by Siyang on May 30, 2022	14.316 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.02 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2881.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	164.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	213.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	163.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	288.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	626.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	724.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	124.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1122.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	562.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1691.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	417.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	475.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	240.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	234.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Protobassic acid	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC34C)C2C1)C(O)=O	3147.8	Standard polar	33892256
Protobassic acid	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC34C)C2C1)C(O)=O	3621.1	Standard non polar	33892256
Protobassic acid	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC34C)C2C1)C(O)=O	4384.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Protobassic acid,1TMS,isomer #1	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO)C5C(O)CC43C)C2C1	4283.7	Semi standard non polar	33892256
Protobassic acid,1TMS,isomer #2	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO)C5C(O)CC43C)C2C1	4282.3	Semi standard non polar	33892256
Protobassic acid,1TMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C1	4269.9	Semi standard non polar	33892256
Protobassic acid,1TMS,isomer #4	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C1	4299.1	Semi standard non polar	33892256
Protobassic acid,1TMS,isomer #5	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C1	4195.7	Semi standard non polar	33892256
Protobassic acid,2TMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO)C5C(O)CC43C)C2C1	4151.6	Semi standard non polar	33892256
Protobassic acid,2TMS,isomer #10	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C1	4184.1	Semi standard non polar	33892256
Protobassic acid,2TMS,isomer #2	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO)C5C(O)CC43C)C2C1	4284.6	Semi standard non polar	33892256
Protobassic acid,2TMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C1	4267.6	Semi standard non polar	33892256
Protobassic acid,2TMS,isomer #4	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C1	4208.4	Semi standard non polar	33892256
Protobassic acid,2TMS,isomer #5	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO)C5C(O)CC43C)C2C1	4148.0	Semi standard non polar	33892256
Protobassic acid,2TMS,isomer #6	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C1	4265.2	Semi standard non polar	33892256
Protobassic acid,2TMS,isomer #7	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C1	4219.4	Semi standard non polar	33892256
Protobassic acid,2TMS,isomer #8	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C1	4184.1	Semi standard non polar	33892256
Protobassic acid,2TMS,isomer #9	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C)C5C(O[Si](C)(C)C)CC43C)C2C1	4281.8	Semi standard non polar	33892256
Protobassic acid,3TMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO)C5C(O)CC43C)C2C1	4072.6	Semi standard non polar	33892256
Protobassic acid,3TMS,isomer #10	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C)C5C(O[Si](C)(C)C)CC43C)C2C1	4065.3	Semi standard non polar	33892256
Protobassic acid,3TMS,isomer #2	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C1	4049.8	Semi standard non polar	33892256
Protobassic acid,3TMS,isomer #3	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C1	4005.4	Semi standard non polar	33892256
Protobassic acid,3TMS,isomer #4	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C1	4216.5	Semi standard non polar	33892256
Protobassic acid,3TMS,isomer #5	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C1	4128.0	Semi standard non polar	33892256
Protobassic acid,3TMS,isomer #6	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO[Si](C)(C)C)C5C(O[Si](C)(C)C)CC43C)C2C1	4136.2	Semi standard non polar	33892256
Protobassic acid,3TMS,isomer #7	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C1	4044.5	Semi standard non polar	33892256
Protobassic acid,3TMS,isomer #8	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C1	4009.4	Semi standard non polar	33892256
Protobassic acid,3TMS,isomer #9	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5C(O[Si](C)(C)C)CC43C)C2C1	4126.9	Semi standard non polar	33892256
Protobassic acid,4TMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C1	3983.4	Semi standard non polar	33892256
Protobassic acid,4TMS,isomer #2	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C1	3934.9	Semi standard non polar	33892256
Protobassic acid,4TMS,isomer #3	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO[Si](C)(C)C)C5C(O[Si](C)(C)C)CC43C)C2C1	3934.3	Semi standard non polar	33892256
Protobassic acid,4TMS,isomer #4	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5C(O[Si](C)(C)C)CC43C)C2C1	4052.2	Semi standard non polar	33892256
Protobassic acid,4TMS,isomer #5	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5C(O[Si](C)(C)C)CC43C)C2C1	3923.8	Semi standard non polar	33892256
Protobassic acid,5TMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5C(O[Si](C)(C)C)CC43C)C2C1	3891.4	Semi standard non polar	33892256
Protobassic acid,1TBDMS,isomer #1	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO)C5C(O)CC43C)C2C1	4506.5	Semi standard non polar	33892256
Protobassic acid,1TBDMS,isomer #2	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5C(O)CC43C)C2C1	4507.0	Semi standard non polar	33892256
Protobassic acid,1TBDMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5C(O)CC43C)C2C1	4500.8	Semi standard non polar	33892256
Protobassic acid,1TBDMS,isomer #4	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C1	4516.9	Semi standard non polar	33892256
Protobassic acid,1TBDMS,isomer #5	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C1	4440.9	Semi standard non polar	33892256
Protobassic acid,2TBDMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO)C5C(O)CC43C)C2C1	4597.9	Semi standard non polar	33892256
Protobassic acid,2TBDMS,isomer #10	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C1	4619.0	Semi standard non polar	33892256
Protobassic acid,2TBDMS,isomer #2	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5C(O)CC43C)C2C1	4715.4	Semi standard non polar	33892256
Protobassic acid,2TBDMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5C(O)CC43C)C2C1	4693.2	Semi standard non polar	33892256
Protobassic acid,2TBDMS,isomer #4	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C1	4627.5	Semi standard non polar	33892256
Protobassic acid,2TBDMS,isomer #5	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5C(O)CC43C)C2C1	4603.5	Semi standard non polar	33892256
Protobassic acid,2TBDMS,isomer #6	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5C(O)CC43C)C2C1	4694.3	Semi standard non polar	33892256
Protobassic acid,2TBDMS,isomer #7	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C1	4646.1	Semi standard non polar	33892256
Protobassic acid,2TBDMS,isomer #8	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5C(O)CC43C)C2C1	4643.0	Semi standard non polar	33892256
Protobassic acid,2TBDMS,isomer #9	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C1	4702.6	Semi standard non polar	33892256
Protobassic acid,3TBDMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5C(O)CC43C)C2C1	4746.2	Semi standard non polar	33892256
Protobassic acid,3TBDMS,isomer #10	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C1	4726.2	Semi standard non polar	33892256
Protobassic acid,3TBDMS,isomer #2	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5C(O)CC43C)C2C1	4719.8	Semi standard non polar	33892256
Protobassic acid,3TBDMS,isomer #3	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C1	4633.7	Semi standard non polar	33892256
Protobassic acid,3TBDMS,isomer #4	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5C(O)CC43C)C2C1	4868.2	Semi standard non polar	33892256
Protobassic acid,3TBDMS,isomer #5	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C1	4781.9	Semi standard non polar	33892256
Protobassic acid,3TBDMS,isomer #6	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C1	4775.1	Semi standard non polar	33892256
Protobassic acid,3TBDMS,isomer #7	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5C(O)CC43C)C2C1	4722.7	Semi standard non polar	33892256
Protobassic acid,3TBDMS,isomer #8	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C1	4657.7	Semi standard non polar	33892256
Protobassic acid,3TBDMS,isomer #9	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C1	4780.0	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 - Protobassic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-0011900000-d0de34f91e7bcc644059	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Protobassic acid GC-MS (2 TMS) - 70eV, Positive	splash10-001i-2011129000-f6ebe350786d7af1267c	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 - Protobassic acid 10V, Positive-QTOF	splash10-05n0-0000910000-bcf5c86163d3f88f25a9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Protobassic acid 20V, Positive-QTOF	splash10-014u-0000900000-016b63969acc4f474003	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Protobassic acid 40V, Positive-QTOF	splash10-0006-2222900000-622d9394b0eb15ec99c6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Protobassic acid 10V, Negative-QTOF	splash10-0udi-0000960000-73054ef444a2204f2c4e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Protobassic acid 20V, Negative-QTOF	splash10-0pbl-0000910000-6b2de43426cf364d144b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Protobassic acid 40V, Negative-QTOF	splash10-0a6r-2000900000-e9bbc25903d4dd7dc481	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Protobassic acid 10V, Positive-QTOF	splash10-0a4i-0000970000-c8cab1b92b92b2027abc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Protobassic acid 20V, Positive-QTOF	splash10-0a4u-1000910000-522e943e7a55d2bdbc6c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Protobassic acid 40V, Positive-QTOF	splash10-00yi-0903000000-b31a577c1eade6273b44	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Protobassic acid 10V, Negative-QTOF	splash10-0udi-0000090000-34c89fbdc51389a93028	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Protobassic acid 20V, Negative-QTOF	splash10-0zmr-0000930000-545387c9a6015d8e7a76	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Protobassic acid 40V, Negative-QTOF	splash10-0a4i-1000900000-febe95d8265744b97682	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012996

KNApSAcK ID

C00057377

Chemspider ID

16161152

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12314614

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1843491

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 Protobassic acid (HMDB0034500)

MOL for HMDB0034500 (Protobassic acid)

3D MOL for HMDB0034500 (Protobassic acid)

3D SDF for HMDB0034500 (Protobassic acid)

3D-SDF for HMDB0034500 (Protobassic acid)

PDB for HMDB0034500 (Protobassic acid)

3D PDB for HMDB0034500 (Protobassic acid)

SMILES for HMDB0034500 (Protobassic acid)

INCHI for HMDB0034500 (Protobassic acid)

Structure for HMDB0034500 (Protobassic acid)

3D Structure for HMDB0034500 (Protobassic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra