NP-MRD: Showing NP-Card for 29-hydroxydehydrotumulosic acid (NP0010477)

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Record Information

Version

1.0

Created at

2021-01-05 19:59:02 UTC

Updated at

2021-07-15 17:06:12 UTC

NP-MRD ID

NP0010477

Secondary Accession Numbers

None

Natural Product Identification

Common Name

29-hydroxydehydrotumulosic acid

Provided By

NPAtlas

Description

29-hydroxydehydrotumulosic acid is found in Pisolithus arhizus and Pisolithus tinctorius. It was first documented in 2011 (PMID: 22083926). Based on a literature review very few articles have been published on 29-hydroxydehydrotumulosic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121323D          

 84 87  0  0  0  0            999 V2000
    6.6129   -1.5654   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6838   -0.4026    0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4516    0.4413    0.7936 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2660   -0.2846    0.2646 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9786    0.5394    0.4513 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1284    1.8162   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0684    2.9425    0.3047 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3407    1.8206   -1.6307 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669   -0.2598   -0.1684 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7895   -1.5915    0.5590 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3287   -2.5627   -0.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3038   -1.8573    0.7956 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3597   -0.9275   -0.1410 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3379   -1.4293   -1.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7235   -0.5011    0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4195   -1.0738    1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7863   -0.5143    1.4651 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3972   -0.2879    0.0840 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7497    0.8626   -0.6015 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9851    2.2055   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1406    0.8161   -2.0636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3013   -0.0886   -2.3255 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3969    0.0389   -1.2634 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9984    1.2908   -1.3335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8804   -0.3147    0.0903 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2932   -1.7727    0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5038    0.4844    1.2113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8996    0.4208    1.1664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2603    0.6189   -0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4073    1.4072   -1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699    1.2442   -1.1154 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5154    0.3283   -0.0065 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2662    1.0102    1.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0117    0.0913    1.0451 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3791    1.4074    0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0607   -0.9303    0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6458   -1.9402   -0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4518   -2.2137   -0.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5724    1.4569    0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3423    0.4810    1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3634   -0.4408   -0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1403   -1.2775    0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8770    0.6811    1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1057    2.5768   -2.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1294   -0.3993   -1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2890   -1.5485    1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055   -3.4563   -0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0934   -2.8965    0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0386   -1.7504    1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2566   -2.5365   -1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4539   -1.0438   -2.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6703    0.3956    2.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4010   -1.2184    2.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0801   -1.2009   -0.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8629    2.7474   -0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1092    2.8558   -0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2966    0.4714   -2.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4108    1.8293   -2.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0105   -1.1631   -2.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7762    0.1653   -3.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1947   -0.6847   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8030    1.3172   -1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4525   -2.4656    0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6095   -1.9305    1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1351   -2.0625   -0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2518    1.5567    1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2054    0.0349    2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2261    0.0755    0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7797    2.2460   -1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4803    2.2667   -0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4960    0.9907   -2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0198    0.2424    2.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9563    1.5602   -0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4915    1.4256    0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0752   -0.5878    1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1245   -1.1058   -0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8665   -1.9021    1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
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 27 28  1  0  0  0  0
 19 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
  2 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 32  9  1  0  0  0  0
 32 13  1  0  0  0  0
 29 15  1  0  0  0  0
 25 18  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
  5 43  1  1  0  0  0
  8 44  1  0  0  0  0
  9 45  1  6  0  0  0
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M  END

     RDKit          3D

 84 87  0  0  0  0  0  0  0  0999 V2000
    6.6129   -1.5654   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6838   -0.4026    0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4516    0.4413    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660   -0.2846    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9786    0.5394    0.4513 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1284    1.8162   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0684    2.9425    0.3047 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3407    1.8206   -1.6307 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669   -0.2598   -0.1684 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7895   -1.5915    0.5590 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3287   -2.5627   -0.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3038   -1.8573    0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6095   -1.9305    1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1351   -2.0625   -0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2518    1.5567    1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2054    0.0349    2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2261    0.0755    0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7797    2.2460   -1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4803    2.2667   -0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4960    0.9907   -2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7900    0.7964    1.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9251    0.7266    2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3371    2.1030    1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0198    0.2424    2.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9563    1.5602   -0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0974    2.2462    1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4915    1.4256    0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0752   -0.5878    1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1245   -1.1058   -0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8665   -1.9021    1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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
 10 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 19 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  1
  2 34  1  0
 34 35  1  0
 34 36  1  0
 32  9  1  0
 32 13  1  0
 29 15  1  0
 25 18  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  1
  8 44  1  0
  9 45  1  6
 10 46  1  1
 11 47  1  0
 12 48  1  0
 12 49  1  0
 14 50  1  0
 14 51  1  0
 14 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  6
 20 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  6
 24 65  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 28 71  1  0
 30 72  1  0
 31 73  1  0
 31 74  1  0
 33 75  1  0
 33 76  1  0
 33 77  1  0
 34 78  1  1
 35 79  1  0
 35 80  1  0
 35 81  1  0
 36 82  1  0
 36 83  1  0
 36 84  1  0
M  END


  Mrv1652307012121323D          

 84 87  0  0  0  0            999 V2000
    6.6129   -1.5654   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6838   -0.4026    0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4516    0.4413    0.7936 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2660   -0.2846    0.2646 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9786    0.5394    0.4513 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1284    1.8162   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0684    2.9425    0.3047 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3407    1.8206   -1.6307 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669   -0.2598   -0.1684 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7895   -1.5915    0.5590 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3287   -2.5627   -0.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3038   -1.8573    0.7956 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3597   -0.9275   -0.1410 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3379   -1.4293   -1.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7235   -0.5011    0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4195   -1.0738    1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7863   -0.5143    1.4651 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3972   -0.2879    0.0840 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7497    0.8626   -0.6015 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9851    2.2055   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1406    0.8161   -2.0636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3013   -0.0886   -2.3255 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3969    0.0389   -1.2634 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9984    1.2908   -1.3335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8804   -0.3147    0.0903 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2932   -1.7727    0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5038    0.4844    1.2113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8996    0.4208    1.1664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2603    0.6189   -0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4073    1.4072   -1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699    1.2442   -1.1154 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5154    0.3283   -0.0065 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2662    1.0102    1.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0117    0.0913    1.0451 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3791    1.4074    0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0607   -0.9303    0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6458   -1.9402   -0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4518   -2.2137   -0.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5724    1.4569    0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3423    0.4810    1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3634   -0.4408   -0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1403   -1.2775    0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8770    0.6811    1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1057    2.5768   -2.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1294   -0.3993   -1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2890   -1.5485    1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055   -3.4563   -0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0934   -2.8965    0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0386   -1.7504    1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2566   -2.5365   -1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4539   -1.0438   -2.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3077   -1.1297   -2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9923   -1.8844    1.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6703    0.3956    2.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4010   -1.2184    2.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0801   -1.2009   -0.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8629    2.7474   -0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1092    2.8558   -0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9377    2.1674    1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2966    0.4714   -2.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4108    1.8293   -2.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0105   -1.1631   -2.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7762    0.1653   -3.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1947   -0.6847   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8030    1.3172   -1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4525   -2.4656    0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6095   -1.9305    1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1351   -2.0625   -0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2518    1.5567    1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2054    0.0349    2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2261    0.0755    0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7797    2.2460   -1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4803    2.2667   -0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4960    0.9907   -2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7900    0.7964    1.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9251    0.7266    2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3371    2.1030    1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0198    0.2424    2.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9563    1.5602   -0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0974    2.2462    1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4915    1.4256    0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0752   -0.5878    1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1245   -1.1058   -0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8665   -1.9021    1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 19 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
  2 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 32  9  1  0  0  0  0
 32 13  1  0  0  0  0
 29 15  1  0  0  0  0
 25 18  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
  5 43  1  1  0  0  0
  8 44  1  0  0  0  0
  9 45  1  6  0  0  0
 10 46  1  1  0  0  0
 11 47  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 16 53  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 18 56  1  6  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 64  1  6  0  0  0
 24 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 71  1  0  0  0  0
 30 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
 34 78  1  1  0  0  0
 35 79  1  0  0  0  0
 35 80  1  0  0  0  0
 35 81  1  0  0  0  0
 36 82  1  0  0  0  0
 36 83  1  0  0  0  0
 36 84  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010477

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])(C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])[C@]([H])(O[H])C([H])([H])[C@]2(C3=C([H])C([H])([H])[C@]4([H])[C@](C3=C([H])C([H])([H])[C@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@]4(C([H])([H])[H])C([H])([H])O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H48O5/c1-18(2)19(3)8-9-20(27(35)36)26-23(33)16-31(7)22-10-11-24-28(4,21(22)12-15-30(26,31)6)14-13-25(34)29(24,5)17-32/h10,12,18,20,23-26,32-34H,3,8-9,11,13-17H2,1-2,4-7H3,(H,35,36)/t20-,23-,24-,25+,26+,28-,29-,30-,31+/m1/s1

> <INCHI_KEY>
CMXFXKFVGJVYQB-IJANAQHQSA-N

> <FORMULA>
C31H48O5

> <MOLECULAR_WEIGHT>
500.72

> <EXACT_MASS>
500.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
58.29092934213669

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2S,5S,6S,7R,11R,13R,14R,15R)-5,13-dihydroxy-6-(hydroxymethyl)-2,6,11,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-6-methyl-5-methylideneheptanoic acid

> <ALOGPS_LOGP>
5.36

> <JCHEM_LOGP>
4.035893094333334

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.34343755506336

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.749322250403933

> <JCHEM_PKA_STRONGEST_BASIC>
-2.785915081059115

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
144.19590000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S,5S,6S,7R,11R,13R,14R,15R)-5,13-dihydroxy-6-(hydroxymethyl)-2,6,11,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-6-methyl-5-methylideneheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 84 87  0  0  0  0  0  0  0  0999 V2000
    6.6129   -1.5654   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6838   -0.4026    0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4516    0.4413    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660   -0.2846    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9786    0.5394    0.4513 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1284    1.8162   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0684    2.9425    0.3047 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3407    1.8206   -1.6307 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669   -0.2598   -0.1684 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7895   -1.5915    0.5590 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3287   -2.5627   -0.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3038   -1.8573    0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3597   -0.9275   -0.1410 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3379   -1.4293   -1.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7235   -0.5011    0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4195   -1.0738    1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7863   -0.5143    1.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3972   -0.2879    0.0840 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7497    0.8626   -0.6015 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9851    2.2055   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1406    0.8161   -2.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3013   -0.0886   -2.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3969    0.0389   -1.2634 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9984    1.2908   -1.3335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8804   -0.3147    0.0903 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2932   -1.7727    0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5038    0.4844    1.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8996    0.4208    1.1664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2603    0.6189   -0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4073    1.4072   -1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699    1.2442   -1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154    0.3283   -0.0065 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2662    1.0102    1.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0117    0.0913    1.0451 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3791    1.4074    0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0607   -0.9303    0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6458   -1.9402   -0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4518   -2.2137   -0.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5724    1.4569    0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3423    0.4810    1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3634   -0.4408   -0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1403   -1.2775    0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8770    0.6811    1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1057    2.5768   -2.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1294   -0.3993   -1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2890   -1.5485    1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055   -3.4563   -0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0934   -2.8965    0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0386   -1.7504    1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2566   -2.5365   -1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4539   -1.0438   -2.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3077   -1.1297   -2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9923   -1.8844    1.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6703    0.3956    2.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4010   -1.2184    2.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0801   -1.2009   -0.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8629    2.7474   -0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1092    2.8558   -0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9377    2.1674    1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2966    0.4714   -2.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4108    1.8293   -2.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0105   -1.1631   -2.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7762    0.1653   -3.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1947   -0.6847   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8030    1.3172   -1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4525   -2.4656    0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6095   -1.9305    1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1351   -2.0625   -0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2518    1.5567    1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2054    0.0349    2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2261    0.0755    0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7797    2.2460   -1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4803    2.2667   -0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4960    0.9907   -2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7900    0.7964    1.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9251    0.7266    2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3371    2.1030    1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0198    0.2424    2.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9563    1.5602   -0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0974    2.2462    1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4915    1.4256    0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0752   -0.5878    1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1245   -1.1058   -0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8665   -1.9021    1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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
 10 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 19 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  1
  2 34  1  0
 34 35  1  0
 34 36  1  0
 32  9  1  0
 32 13  1  0
 29 15  1  0
 25 18  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  1
  8 44  1  0
  9 45  1  6
 10 46  1  1
 11 47  1  0
 12 48  1  0
 12 49  1  0
 14 50  1  0
 14 51  1  0
 14 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  6
 20 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  6
 24 65  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 28 71  1  0
 30 72  1  0
 31 73  1  0
 31 74  1  0
 33 75  1  0
 33 76  1  0
 33 77  1  0
 34 78  1  1
 35 79  1  0
 35 80  1  0
 35 81  1  0
 36 82  1  0
 36 83  1  0
 36 84  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       6.613  -1.565  -0.024  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.684  -0.403   0.574  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.452   0.441   0.794  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.266  -0.285   0.265  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.979   0.539   0.451  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.128   1.816  -0.278  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.068   2.942   0.305  0.00  0.00           O+0
HETATM    8  O   UNK     0       3.341   1.821  -1.631  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.867  -0.260  -0.168  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.790  -1.591   0.559  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.329  -2.563  -0.266  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.304  -1.857   0.796  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.360  -0.928  -0.141  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.338  -1.429  -1.544  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.724  -0.501   0.245  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.420  -1.074   1.207  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.786  -0.514   1.465  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.397  -0.288   0.084  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.750   0.863  -0.602  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.985   2.205  -0.002  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.141   0.816  -2.064  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.301  -0.089  -2.325  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.397   0.039  -1.263  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.998   1.291  -1.333  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.880  -0.315   0.090  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.293  -1.773   0.352  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.504   0.484   1.211  0.00  0.00           C+0
HETATM   28  O   UNK     0      -7.900   0.421   1.166  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.260   0.619  -0.524  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.407   1.407  -1.141  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.070   1.244  -1.115  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.515   0.328  -0.007  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.266   1.010   1.295  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.012   0.091   1.045  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.379   1.407   0.415  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.061  -0.930   0.704  0.00  0.00           C+0
HETATM   37  H   UNK     0       5.646  -1.940  -0.375  0.00  0.00           H+0
HETATM   38  H   UNK     0       7.452  -2.214  -0.210  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.572   1.457   0.422  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.342   0.481   1.914  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.363  -0.441  -0.825  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.140  -1.278   0.749  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.877   0.681   1.533  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.106   2.577  -2.253  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.129  -0.399  -1.235  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.289  -1.549   1.552  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.906  -3.456  -0.155  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.093  -2.897   0.487  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.039  -1.750   1.857  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.257  -2.537  -1.546  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.454  -1.044  -2.187  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.308  -1.130  -2.039  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.992  -1.884   1.742  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.670   0.396   2.051  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.401  -1.218   2.059  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.080  -1.201  -0.510  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.863   2.747  -0.407  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.109   2.856  -0.304  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.938   2.167   1.089  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.297   0.471  -2.691  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.411   1.829  -2.443  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.011  -1.163  -2.389  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.776   0.165  -3.291  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.195  -0.685  -1.608  0.00  0.00           H+0
HETATM   65  H   UNK     0      -7.803   1.317  -1.884  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.452  -2.466   0.146  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.609  -1.931   1.382  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.135  -2.063  -0.317  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.252   1.557   1.138  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.205   0.035   2.176  0.00  0.00           H+0
HETATM   71  H   UNK     0      -8.226   0.076   0.299  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.780   2.246  -1.720  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.480   2.267  -0.867  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.496   0.991  -2.104  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.790   0.796   1.589  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.925   0.727   2.114  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.337   2.103   1.152  0.00  0.00           H+0
HETATM   78  H   UNK     0       8.020   0.242   2.145  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.956   1.560  -0.585  0.00  0.00           H+0
HETATM   80  H   UNK     0       8.097   2.246   1.106  0.00  0.00           H+0
HETATM   81  H   UNK     0       9.492   1.426   0.309  0.00  0.00           H+0
HETATM   82  H   UNK     0      10.075  -0.588   1.028  0.00  0.00           H+0
HETATM   83  H   UNK     0       9.124  -1.106  -0.394  0.00  0.00           H+0
HETATM   84  H   UNK     0       8.867  -1.902   1.189  0.00  0.00           H+0
CONECT    1    2   37   38                                                  
CONECT    2    1    3   34                                                  
CONECT    3    2    4   39   40                                             
CONECT    4    3    5   41   42                                             
CONECT    5    4    6    9   43                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6   44                                                       
CONECT    9    5   10   32   45                                             
CONECT   10    9   11   12   46                                             
CONECT   11   10   47                                                       
CONECT   12   10   13   48   49                                             
CONECT   13   12   14   15   32                                             
CONECT   14   13   50   51   52                                             
CONECT   15   13   16   29                                                  
CONECT   16   15   17   53                                                  
CONECT   17   16   18   54   55                                             
CONECT   18   17   19   25   56                                             
CONECT   19   18   20   21   29                                             
CONECT   20   19   57   58   59                                             
CONECT   21   19   22   60   61                                             
CONECT   22   21   23   62   63                                             
CONECT   23   22   24   25   64                                             
CONECT   24   23   65                                                       
CONECT   25   23   26   27   18                                             
CONECT   26   25   66   67   68                                             
CONECT   27   25   28   69   70                                             
CONECT   28   27   71                                                       
CONECT   29   19   30   15                                                  
CONECT   30   29   31   72                                                  
CONECT   31   30   32   73   74                                             
CONECT   32   31   33    9   13                                             
CONECT   33   32   75   76   77                                             
CONECT   34    2   35   36   78                                             
CONECT   35   34   79   80   81                                             
CONECT   36   34   82   83   84                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   12                                                            
CONECT   49   12                                                            
CONECT   50   14                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   16                                                            
CONECT   54   17                                                            
CONECT   55   17                                                            
CONECT   56   18                                                            
CONECT   57   20                                                            
CONECT   58   20                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   24                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   27                                                            
CONECT   71   28                                                            
CONECT   72   30                                                            
CONECT   73   31                                                            
CONECT   74   31                                                            
CONECT   75   33                                                            
CONECT   76   33                                                            
CONECT   77   33                                                            
CONECT   78   34                                                            
CONECT   79   35                                                            
CONECT   80   35                                                            
CONECT   81   35                                                            
CONECT   82   36                                                            
CONECT   83   36                                                            
CONECT   84   36                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  174    0
END

RDKit          3D

84 87  0  0  0  0  0  0  0  0999 V2000
    6.6129   -1.5654   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6838   -0.4026    0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4516    0.4413    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660   -0.2846    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9786    0.5394    0.4513 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1284    1.8162   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0684    2.9425    0.3047 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3407    1.8206   -1.6307 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669   -0.2598   -0.1684 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7895   -1.5915    0.5590 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3287   -2.5627   -0.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3038   -1.8573    0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3597   -0.9275   -0.1410 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3379   -1.4293   -1.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7235   -0.5011    0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4195   -1.0738    1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7863   -0.5143    1.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3972   -0.2879    0.0840 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7497    0.8626   -0.6015 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9851    2.2055   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1406    0.8161   -2.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3013   -0.0886   -2.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3969    0.0389   -1.2634 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9984    1.2908   -1.3335 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6703    0.3956    2.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0801   -1.2009   -0.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8629    2.7474   -0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9377    2.1674    1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2966    0.4714   -2.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4108    1.8293   -2.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0105   -1.1631   -2.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7762    0.1653   -3.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1947   -0.6847   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8030    1.3172   -1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4525   -2.4656    0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6095   -1.9305    1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1351   -2.0625   -0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2518    1.5567    1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2054    0.0349    2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2261    0.0755    0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7797    2.2460   -1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4803    2.2667   -0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4960    0.9907   -2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4915    1.4256    0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0752   -0.5878    1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1245   -1.1058   -0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8665   -1.9021    1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
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  2 34  1  0
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 35 81  1  0
 36 82  1  0
 36 83  1  0
 36 84  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
29-Hydroxydehydrotumulosate	Generator
(2R)-2-[(2S,5S,6S,7R,11R,13R,14R,15R)-5,13-Dihydroxy-6-(hydroxymethyl)-2,6,11,15-tetramethyltetracyclo[8.7.0.0,.0,]heptadeca-1(17),9-dien-14-yl]-6-methyl-5-methylideneheptanoate	Generator

Chemical Formula

C₃₁H₄₈O₅

Average Mass

500.7200 Da

Monoisotopic Mass

500.35017 Da

IUPAC Name

(2R)-2-[(2S,5S,6S,7R,11R,13R,14R,15R)-5,13-dihydroxy-6-(hydroxymethyl)-2,6,11,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-6-methyl-5-methylideneheptanoic acid

Traditional Name

(2R)-2-[(2S,5S,6S,7R,11R,13R,14R,15R)-5,13-dihydroxy-6-(hydroxymethyl)-2,6,11,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-6-methyl-5-methylideneheptanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(=C)CC[C@H]([C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@H]4[C@@](C)(CO)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)C(O)=O

InChI Identifier

InChI=1S/C31H48O5/c1-18(2)19(3)8-9-20(27(35)36)26-23(33)16-31(7)22-10-11-24-28(4,21(22)12-15-30(26,31)6)14-13-25(34)29(24,5)17-32/h10,12,18,20,23-26,32-34H,3,8-9,11,13-17H2,1-2,4-7H3,(H,35,36)/t20-,23-,24-,25+,26+,28-,29-,30-,31+/m1/s1

InChI Key

CMXFXKFVGJVYQB-IJANAQHQSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pisolithus arhizus	LOTUS Database	35616633
Pisolithus tinctorius	NPAtlas	22083926

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.36	ALOGPS
logP	4.04	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	4.75	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	144.2 m³·mol⁻¹	ChemAxon
Polarizability	58.29 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA010210

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78437474

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56838283

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cai TG, Cai Y: Triterpenes from the fungus Poria cocos and their inhibitory activity on nitric oxide production in mouse macrophages via blockade of activating protein-1 pathway. Chem Biodivers. 2011 Nov;8(11):2135-43. doi: 10.1002/cbdv.201100013. [PubMed:22083926 ]

Showing NP-Card for 29-hydroxydehydrotumulosic acid (NP0010477)

MOL for NP0010477 (29-hydroxydehydrotumulosic acid)

3D MOL for NP0010477 (29-hydroxydehydrotumulosic acid)

3D SDF for NP0010477 (29-hydroxydehydrotumulosic acid)

3D-SDF for NP0010477 (29-hydroxydehydrotumulosic acid)

PDB for NP0010477 (29-hydroxydehydrotumulosic acid)

3D PDB for NP0010477 (29-hydroxydehydrotumulosic acid)

SMILES for NP0010477 (29-hydroxydehydrotumulosic acid)

INCHI for NP0010477 (29-hydroxydehydrotumulosic acid)

Structure for NP0010477 (29-hydroxydehydrotumulosic acid)

3D Structure for NP0010477 (29-hydroxydehydrotumulosic acid)