NP-MRD: Showing NP-Card for queretaroic acid (NP0042473)

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Record Information

Version

2.0

Created at

2021-06-21 00:07:39 UTC

Updated at

2021-06-30 00:17:34 UTC

NP-MRD ID

NP0042473

Secondary Accession Numbers

None

Natural Product Identification

Common Name

queretaroic acid

Provided By

JEOL Database JEOL Logo

Description

Queretaroic acid is also known as queretaroate. queretaroic acid is found in Chenopodium quinoa, Lemaireocereus beneckei, Lemaireocereus queretaroensis, Machaerocereus eruca and Rhizomucor miehei. queretaroic acid was first documented in 2006 (PMID: 16960364). Based on a literature review a small amount of articles have been published on Queretaroic acid (PMID: 23790643) (PMID: 20672341) (PMID: 18239310).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102073D          

 82 86  0  0  0  0            999 V2000
    0.3198    1.7699    5.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7592    0.4849    4.4040 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2889    0.3547    4.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0766   -0.7776    5.0134 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1383   -0.7781    6.4394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3916   -0.9312    4.6299 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6079   -0.9046    3.1195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0203    0.3536    2.4122 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8939    1.5676    2.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830    0.5034    2.8530 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1619    1.6541    2.0809 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1874    1.3617    0.5785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2027    1.0887   -0.0614 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9306    2.4664   -0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0253    0.0907    0.8390 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4247   -0.1767    0.2372 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4767   -0.2035   -1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521    0.0668   -2.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7060    0.0054   -3.6080 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4389   -1.4197   -4.1499 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6665   -1.5727   -5.6704 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1770   -2.9714   -6.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1720   -1.4504   -6.0087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3885   -1.5910   -7.4077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8218   -0.5142   -6.4083 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1041    0.9085   -5.9330 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9669    1.1135   -4.4025 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5749    2.4981   -4.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9721    3.5594   -4.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9191    2.5053   -4.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5246    1.1241   -3.9978 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7231    1.3828   -2.5000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0548    0.4248   -1.5502 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7497   -0.9120   -1.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7058    2.6665    4.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010    1.7890    6.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7635    1.8653    5.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8332    1.2515    4.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075   -0.5008    4.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5175    0.2149    5.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6049   -1.6771    4.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594   -0.9435    6.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9989   -0.1725    5.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649   -1.8849    5.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6843   -0.9831    2.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7523    1.7132    2.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3285    1.4576    3.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3404    2.5075    2.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9792   -0.4133    2.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847    2.6183    2.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2032    1.7708    2.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8507    0.5032    0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6841    2.1957    0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8724    2.4119   -0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3110    3.2218   -0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1579    2.8972    0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -0.8692    0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7956   -1.1424    0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1504    0.5747    0.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4529   -0.4543   -1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7833    0.1653   -3.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0736   -2.1382   -3.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096   -1.7166   -3.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7521   -3.7613   -5.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2739   -3.1140   -7.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1217   -3.1205   -5.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5867   -0.4848   -5.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7442   -2.2330   -5.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3471   -1.5221   -7.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9954   -0.5690   -7.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2455   -0.7291   -6.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1131    1.1914   -6.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4310    1.5971   -6.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1343    3.4515   -3.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0095    0.1809   -4.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619    1.9046   -4.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7978    1.3268   -2.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4571    2.4245   -2.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079   -1.2609   -2.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1952   -1.7271   -1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7094   -0.8174   -1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 32  1  0  0  0  0
 32 31  1  0  0  0  0
 31 27  1  0  0  0  0
  4  5  1  0  0  0  0
 19 27  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 10  1  0  0  0  0
  8  7  1  0  0  0  0
 15 13  1  0  0  0  0
 13 33  1  0  0  0  0
 19 20  1  0  0  0  0
 27 26  1  0  0  0  0
 26 25  1  0  0  0  0
 25 21  1  0  0  0  0
 21 20  1  0  0  0  0
  8 10  1  0  0  0  0
 27 28  1  1  0  0  0
 18 17  2  0  0  0  0
 21 22  1  6  0  0  0
  8  9  1  6  0  0  0
 17 16  1  0  0  0  0
 13 14  1  6  0  0  0
 16 15  1  0  0  0  0
 21 23  1  0  0  0  0
  6  4  1  0  0  0  0
  2  3  1  6  0  0  0
  2  1  1  0  0  0  0
 33 34  1  1  0  0  0
 18 33  1  0  0  0  0
 15 58  1  1  0  0  0
  6  7  1  0  0  0  0
 19 62  1  1  0  0  0
  4  2  1  0  0  0  0
 10 50  1  6  0  0  0
  8 15  1  0  0  0  0
 28 29  2  0  0  0  0
 10 11  1  0  0  0  0
 28 30  1  0  0  0  0
 18 19  1  0  0  0  0
 23 24  1  0  0  0  0
  5 42  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  4 41  1  6  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
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 12 54  1  0  0  0  0
 17 61  1  0  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
 32 78  1  0  0  0  0
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 26 73  1  0  0  0  0
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 23 68  1  0  0  0  0
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  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
 34 80  1  0  0  0  0
 34 81  1  0  0  0  0
 34 82  1  0  0  0  0
 30 75  1  0  0  0  0
 24 70  1  0  0  0  0
M  END

     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
    0.3198    1.7699    5.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7592    0.4849    4.4040 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2889    0.3547    4.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0766   -0.7776    5.0134 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1383   -0.7781    6.4394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3916   -0.9312    4.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6079   -0.9046    3.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203    0.3536    2.4122 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8939    1.5676    2.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830    0.5034    2.8530 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1619    1.6541    2.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874    1.3617    0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2027    1.0887   -0.0614 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9306    2.4664   -0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0253    0.0907    0.8390 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4247   -0.1767    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4767   -0.2035   -1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521    0.0668   -2.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7060    0.0054   -3.6080 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4389   -1.4197   -4.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6665   -1.5727   -5.6704 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1770   -2.9714   -6.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1720   -1.4504   -6.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3885   -1.5910   -7.4077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8218   -0.5142   -6.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9669    1.1135   -4.4025 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5749    2.4981   -4.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9721    3.5594   -4.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9191    2.5053   -4.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5246    1.1241   -3.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7231    1.3828   -2.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0548    0.4248   -1.5502 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7497   -0.9120   -1.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7523    1.7132    2.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1579    2.8972    0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -0.8692    0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7956   -1.1424    0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1504    0.5747    0.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4529   -0.4543   -1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7833    0.1653   -3.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0736   -2.1382   -3.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096   -1.7166   -3.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7521   -3.7613   -5.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2739   -3.1140   -7.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1217   -3.1205   -5.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5867   -0.4848   -5.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7442   -2.2330   -5.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3471   -1.5221   -7.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9954   -0.5690   -7.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2455   -0.7291   -6.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1131    1.1914   -6.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4310    1.5971   -6.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1343    3.4515   -3.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0095    0.1809   -4.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619    1.9046   -4.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7978    1.3268   -2.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4571    2.4245   -2.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079   -1.2609   -2.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1952   -1.7271   -1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7094   -0.8174   -1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 32  1  0
 32 31  1  0
 31 27  1  0
  4  5  1  0
 19 27  1  0
 11 12  1  0
 12 13  1  0
  2 10  1  0
  8  7  1  0
 15 13  1  0
 13 33  1  0
 19 20  1  0
 27 26  1  0
 26 25  1  0
 25 21  1  0
 21 20  1  0
  8 10  1  0
 27 28  1  1
 18 17  2  0
 21 22  1  6
  8  9  1  6
 17 16  1  0
 13 14  1  6
 16 15  1  0
 21 23  1  0
  6  4  1  0
  2  3  1  6
  2  1  1  0
 33 34  1  1
 18 33  1  0
 15 58  1  1
  6  7  1  0
 19 62  1  1
  4  2  1  0
 10 50  1  6
  8 15  1  0
 28 29  2  0
 10 11  1  0
 28 30  1  0
 18 19  1  0
 23 24  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  4 41  1  6
  7 45  1  0
  7 46  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 17 61  1  0
 16 59  1  0
 16 60  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 32 78  1  0
 32 79  1  0
 31 76  1  0
 31 77  1  0
 26 73  1  0
 26 74  1  0
 25 71  1  0
 25 72  1  0
 20 63  1  0
 20 64  1  0
 22 65  1  0
 22 66  1  0
 22 67  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 14 55  1  0
 14 56  1  0
 14 57  1  0
 23 68  1  0
 23 69  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
 30 75  1  0
 24 70  1  0
M  END


  Mrv1652306212102073D          

 82 86  0  0  0  0            999 V2000
    0.3198    1.7699    5.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7592    0.4849    4.4040 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2889    0.3547    4.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0766   -0.7776    5.0134 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1383   -0.7781    6.4394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3916   -0.9312    4.6299 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6079   -0.9046    3.1195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0203    0.3536    2.4122 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8939    1.5676    2.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830    0.5034    2.8530 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1619    1.6541    2.0809 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1874    1.3617    0.5785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2027    1.0887   -0.0614 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9306    2.4664   -0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0253    0.0907    0.8390 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4247   -0.1767    0.2372 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4767   -0.2035   -1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521    0.0668   -2.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7060    0.0054   -3.6080 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4389   -1.4197   -4.1499 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6665   -1.5727   -5.6704 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1770   -2.9714   -6.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1720   -1.4504   -6.0087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3885   -1.5910   -7.4077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8218   -0.5142   -6.4083 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1041    0.9085   -5.9330 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9669    1.1135   -4.4025 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5749    2.4981   -4.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9721    3.5594   -4.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9191    2.5053   -4.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5246    1.1241   -3.9978 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7231    1.3828   -2.5000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0548    0.4248   -1.5502 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7497   -0.9120   -1.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7058    2.6665    4.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010    1.7890    6.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7635    1.8653    5.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8332    1.2515    4.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075   -0.5008    4.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5175    0.2149    5.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6049   -1.6771    4.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594   -0.9435    6.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9989   -0.1725    5.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649   -1.8849    5.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6843   -0.9831    2.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511   -1.8104    2.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7523    1.7132    2.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3285    1.4576    3.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3404    2.5075    2.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9792   -0.4133    2.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847    2.6183    2.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2032    1.7708    2.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8507    0.5032    0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6841    2.1957    0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8724    2.4119   -0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3110    3.2218   -0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1579    2.8972    0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -0.8692    0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7956   -1.1424    0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1504    0.5747    0.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4529   -0.4543   -1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7833    0.1653   -3.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0736   -2.1382   -3.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096   -1.7166   -3.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7521   -3.7613   -5.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2739   -3.1140   -7.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1217   -3.1205   -5.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5867   -0.4848   -5.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7442   -2.2330   -5.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3471   -1.5221   -7.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9954   -0.5690   -7.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2455   -0.7291   -6.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1131    1.1914   -6.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4310    1.5971   -6.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1343    3.4515   -3.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0095    0.1809   -4.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619    1.9046   -4.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7978    1.3268   -2.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4571    2.4245   -2.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079   -1.2609   -2.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1952   -1.7271   -1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7094   -0.8174   -1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 32  1  0  0  0  0
 32 31  1  0  0  0  0
 31 27  1  0  0  0  0
  4  5  1  0  0  0  0
 19 27  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 10  1  0  0  0  0
  8  7  1  0  0  0  0
 15 13  1  0  0  0  0
 13 33  1  0  0  0  0
 19 20  1  0  0  0  0
 27 26  1  0  0  0  0
 26 25  1  0  0  0  0
 25 21  1  0  0  0  0
 21 20  1  0  0  0  0
  8 10  1  0  0  0  0
 27 28  1  1  0  0  0
 18 17  2  0  0  0  0
 21 22  1  6  0  0  0
  8  9  1  6  0  0  0
 17 16  1  0  0  0  0
 13 14  1  6  0  0  0
 16 15  1  0  0  0  0
 21 23  1  0  0  0  0
  6  4  1  0  0  0  0
  2  3  1  6  0  0  0
  2  1  1  0  0  0  0
 33 34  1  1  0  0  0
 18 33  1  0  0  0  0
 15 58  1  1  0  0  0
  6  7  1  0  0  0  0
 19 62  1  1  0  0  0
  4  2  1  0  0  0  0
 10 50  1  6  0  0  0
  8 15  1  0  0  0  0
 28 29  2  0  0  0  0
 10 11  1  0  0  0  0
 28 30  1  0  0  0  0
 18 19  1  0  0  0  0
 23 24  1  0  0  0  0
  5 42  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  4 41  1  6  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 17 61  1  0  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 26 73  1  0  0  0  0
 26 74  1  0  0  0  0
 25 71  1  0  0  0  0
 25 72  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
 34 80  1  0  0  0  0
 34 81  1  0  0  0  0
 34 82  1  0  0  0  0
 30 75  1  0  0  0  0
 24 70  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042473

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]12C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]1([H])C([H])([H])[C@@](C([H])([H])[H])(C([H])([H])O[H])C([H])([H])C2([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O4/c1-25(2)21-9-12-29(6)22(27(21,4)11-10-23(25)32)8-7-19-20-17-26(3,18-31)13-15-30(20,24(33)34)16-14-28(19,29)5/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21-,22+,23-,26-,27-,28+,29+,30-/m0/s1

> <INCHI_KEY>
CZWBKSDPBWNHGO-AHJCBHEUSA-N

> <FORMULA>
C30H48O4

> <MOLECULAR_WEIGHT>
472.71

> <EXACT_MASS>
472.355260026

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
55.70861900599895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4aR,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,9,12a-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>
5.98

> <JCHEM_LOGP>
5.314062276666666

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.285194899054087

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.644878908319913

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7220666805556876

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
135.39919999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
    0.3198    1.7699    5.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7592    0.4849    4.4040 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2889    0.3547    4.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0766   -0.7776    5.0134 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1383   -0.7781    6.4394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3916   -0.9312    4.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6079   -0.9046    3.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203    0.3536    2.4122 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8939    1.5676    2.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830    0.5034    2.8530 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1619    1.6541    2.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874    1.3617    0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2027    1.0887   -0.0614 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9306    2.4664   -0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0253    0.0907    0.8390 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.6049   -1.6771    4.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594   -0.9435    6.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9989   -0.1725    5.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649   -1.8849    5.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6843   -0.9831    2.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511   -1.8104    2.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7523    1.7132    2.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3285    1.4576    3.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3404    2.5075    2.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9792   -0.4133    2.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847    2.6183    2.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2032    1.7708    2.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8507    0.5032    0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6841    2.1957    0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8724    2.4119   -0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3110    3.2218   -0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1579    2.8972    0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -0.8692    0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7956   -1.1424    0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1504    0.5747    0.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4529   -0.4543   -1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7833    0.1653   -3.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0736   -2.1382   -3.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096   -1.7166   -3.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7521   -3.7613   -5.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2739   -3.1140   -7.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1217   -3.1205   -5.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5867   -0.4848   -5.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7442   -2.2330   -5.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3471   -1.5221   -7.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9954   -0.5690   -7.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2455   -0.7291   -6.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1131    1.1914   -6.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4310    1.5971   -6.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1343    3.4515   -3.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0095    0.1809   -4.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619    1.9046   -4.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7978    1.3268   -2.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4571    2.4245   -2.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079   -1.2609   -2.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1952   -1.7271   -1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7094   -0.8174   -1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 32  1  0
 32 31  1  0
 31 27  1  0
  4  5  1  0
 19 27  1  0
 11 12  1  0
 12 13  1  0
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 27 26  1  0
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 25 21  1  0
 21 20  1  0
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 27 28  1  1
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  6  4  1  0
  2  3  1  6
  2  1  1  0
 33 34  1  1
 18 33  1  0
 15 58  1  1
  6  7  1  0
 19 62  1  1
  4  2  1  0
 10 50  1  6
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 14 55  1  0
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 34 80  1  0
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 34 82  1  0
 30 75  1  0
 24 70  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       0.320   1.770   5.133  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.759   0.485   4.404  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.289   0.355   4.653  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.077  -0.778   5.013  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.138  -0.778   6.439  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.392  -0.931   4.630  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.608  -0.905   3.119  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.020   0.354   2.412  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.894   1.568   2.820  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.483   0.503   2.853  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.162   1.654   2.081  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.187   1.362   0.579  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.203   1.089  -0.061  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.931   2.466  -0.167  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.025   0.091   0.839  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.425  -0.177   0.237  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.477  -0.204  -1.262  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.452   0.067  -2.097  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.706   0.005  -3.608  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.439  -1.420  -4.150  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.667  -1.573  -5.670  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.177  -2.971  -6.106  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.172  -1.450  -6.009  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.389  -1.591  -7.408  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.822  -0.514  -6.408  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.104   0.909  -5.933  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.967   1.113  -4.402  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.575   2.498  -4.140  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.972   3.559  -4.090  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.919   2.505  -4.046  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.525   1.124  -3.998  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.723   1.383  -2.500  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.055   0.425  -1.550  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.750  -0.912  -1.514  0.00  0.00           C+0
HETATM   35  H   UNK     0       0.706   2.667   4.638  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.701   1.789   6.162  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.764   1.865   5.211  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.833   1.252   4.342  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.708  -0.501   4.112  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.518   0.215   5.715  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.605  -1.677   4.670  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.059  -0.944   6.700  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.999  -0.173   5.135  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.765  -1.885   5.026  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.684  -0.983   2.923  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.151  -1.810   2.699  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.752   1.713   2.162  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.329   1.458   3.816  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.340   2.507   2.839  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.979  -0.413   2.491  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.685   2.618   2.273  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.203   1.771   2.395  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.851   0.503   0.452  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.684   2.196   0.067  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.872   2.412  -0.719  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.311   3.222  -0.659  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.158   2.897   0.806  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.498  -0.869   0.752  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.796  -1.142   0.600  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.150   0.575   0.557  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.453  -0.454  -1.675  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.783   0.165  -3.749  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.074  -2.138  -3.613  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.410  -1.717  -3.932  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.752  -3.761  -5.609  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.274  -3.114  -7.187  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.122  -3.120  -5.850  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.587  -0.485  -5.707  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.744  -2.233  -5.497  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.347  -1.522  -7.557  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.995  -0.569  -7.490  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.246  -0.729  -6.269  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.113   1.191  -6.261  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.431   1.597  -6.462  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.134   3.451  -3.907  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.010   0.181  -4.271  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.062   1.905  -4.553  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.798   1.327  -2.281  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.457   2.425  -2.320  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.008  -1.261  -2.517  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.195  -1.727  -1.038  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.709  -0.817  -1.003  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2   10    3    1    4                                             
CONECT    3    2   38   39   40                                             
CONECT    4    5    6    2   41                                             
CONECT    5    4   42                                                       
CONECT    6    4    7   43   44                                             
CONECT    7    8    6   45   46                                             
CONECT    8    7   10    9   15                                             
CONECT    9    8   47   48   49                                             
CONECT   10    2    8   50   11                                             
CONECT   11   12   10   51   52                                             
CONECT   12   11   13   53   54                                             
CONECT   13   12   15   33   14                                             
CONECT   14   13   55   56   57                                             
CONECT   15   13   16   58    8                                             
CONECT   16   17   15   59   60                                             
CONECT   17   18   16   61                                                  
CONECT   18   17   33   19                                                  
CONECT   19   27   20   62   18                                             
CONECT   20   19   21   63   64                                             
CONECT   21   25   20   22   23                                             
CONECT   22   21   65   66   67                                             
CONECT   23   21   24   68   69                                             
CONECT   24   23   70                                                       
CONECT   25   26   21   71   72                                             
CONECT   26   27   25   73   74                                             
CONECT   27   31   19   26   28                                             
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   75                                                       
CONECT   31   32   27   76   77                                             
CONECT   32   33   31   78   79                                             
CONECT   33   32   13   34   18                                             
CONECT   34   33   80   81   82                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    6                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   12                                                            
CONECT   55   14                                                            
CONECT   56   14                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   16                                                            
CONECT   60   16                                                            
CONECT   61   17                                                            
CONECT   62   19                                                            
CONECT   63   20                                                            
CONECT   64   20                                                            
CONECT   65   22                                                            
CONECT   66   22                                                            
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   24                                                            
CONECT   71   25                                                            
CONECT   72   25                                                            
CONECT   73   26                                                            
CONECT   74   26                                                            
CONECT   75   30                                                            
CONECT   76   31                                                            
CONECT   77   31                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   34                                                            
CONECT   81   34                                                            
CONECT   82   34                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  172    0
END

RDKit          3D

82 86  0  0  0  0  0  0  0  0999 V2000
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   -3.7442   -2.2330   -5.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3471   -1.5221   -7.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7094   -0.8174   -1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 32  1  0
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 24 70  1  0
M  END

View in JSmol

Synonyms

Value	Source
Queretaroate	Generator

Chemical Formula

C₃₀H₄₈O₄

Average Mass

472.7100 Da

Monoisotopic Mass

472.35526 Da

IUPAC Name

(2S,4aR,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,9,12a-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

(2S,4aR,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@@]12C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]1([H])C([H])([H])[C@@](C([H])([H])[H])(C([H])([H])O[H])C([H])([H])C2([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H48O4/c1-25(2)21-9-12-29(6)22(27(21,4)11-10-23(25)32)8-7-19-20-17-26(3,18-31)13-15-30(20,24(33)34)16-14-28(19,29)5/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21-,22+,23-,26-,27-,28+,29+,30-/m0/s1

InChI Key

CZWBKSDPBWNHGO-AHJCBHEUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Chenopodium quinoa	LOTUS Database	35616633
Clerodendron serratum	KNApSAcK Database	22123792
Drypetes inaequalis	KNApSAcK Database	22123792
Lemaireocereus beneckei	-	KNApSAcK
Lemaireocereus queretaroensis	-	KNApSAcK
Machaerocereus eruca	-	KNApSAcK
Medicago truncatula	KNApSAcK Database	22123792
Rhizomucor miehei	JEOL database	Martinez, A., et al, Phytochem. 94, 229 (2013)
Stenocereus eruca	KNApSAcK Database	22123792

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	5.98	ALOGPS
logP	5.31	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	4.64	ChemAxon
pKa (Strongest Basic)	-0.72	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	135.4 m³·mol⁻¹	ChemAxon
Polarizability	55.71 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00031116

Chemspider ID

10237120

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Martinez A, Rivas F, Perojil A, Parra A, Garcia-Granados A, Fernandez-Vivas A: Biotransformation of oleanolic and maslinic acids by Rhizomucor miehei. Phytochemistry. 2013 Oct;94:229-37. doi: 10.1016/j.phytochem.2013.05.011. Epub 2013 Jun 18. [PubMed:23790643 ]
Pecetti L, Biazzi E, Tava A: Variation in saponin content during the growing season of spotted medic [Medicago arabica (L.) Huds.]. J Sci Food Agric. 2010 Nov;90(14):2405-10. doi: 10.1002/jsfa.4099. [PubMed:20672341 ]
Jung DY, Ha H, Lee HY, Kim C, Lee JH, Bae K, Kim JS, Kang SS: Triterpenoid saponins from the seeds of Pharbitis nil. Chem Pharm Bull (Tokyo). 2008 Feb;56(2):203-6. doi: 10.1248/cpb.56.203. [PubMed:18239310 ]
Fujii Y, Hirosue S, Fujii T, Matsumoto N, Agematu H, Arisawa A: Hydroxylation of oleanolic acid to queretaroic acid by cytochrome P450 from Nonomuraea recticatena. Biosci Biotechnol Biochem. 2006 Sep;70(9):2299-302. doi: 10.1271/bbb.60126. Epub 2006 Sep 7. [PubMed:16960364 ]
Martinez, A., et al. (2013). Martinez, A., et al, Phytochem. 94, 229 (2013). Phytochem..

Showing NP-Card for queretaroic acid (NP0042473)

MOL for NP0042473 (queretaroic acid)

3D MOL for NP0042473 (queretaroic acid)

3D SDF for NP0042473 (queretaroic acid)

3D-SDF for NP0042473 (queretaroic acid)

PDB for NP0042473 (queretaroic acid)

3D PDB for NP0042473 (queretaroic acid)

SMILES for NP0042473 (queretaroic acid)

INCHI for NP0042473 (queretaroic acid)

Structure for NP0042473 (queretaroic acid)

3D Structure for NP0042473 (queretaroic acid)