NP-MRD: Showing NP-Card for tandyukisin (NP0042882)

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Record Information

Version

1.0

Created at

2021-06-21 00:26:11 UTC

Updated at

2021-06-30 00:18:15 UTC

NP-MRD ID

NP0042882

Secondary Accession Numbers

None

Natural Product Identification

Common Name

tandyukisin

Provided By

JEOL Database JEOL Logo

Description

Tandyukisin A belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. tandyukisin is found in Trichoderma harzianum. It was first documented in 2021 (PMID: 34125202). Based on a literature review a significant number of articles have been published on tandyukisin A (PMID: 34122252) (PMID: 34100190) (PMID: 34098671) (PMID: 34098168) (PMID: 34092268) (PMID: 34077866).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102263D          

 71 72  0  0  0  0            999 V2000
    0.2738   -7.5862    4.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9209   -7.4084    2.7518 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1467   -6.1018    2.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8399   -5.1447    3.1202 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8451   -6.0424    1.0709 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0362   -4.6247    0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748   -3.9284    0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2731   -4.0916    0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6714   -2.7317    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7771   -2.4950   -0.4012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180   -1.8119    0.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0753   -0.4323    0.0839 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2570    0.4183    1.0560 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7463    0.4560    0.7138 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0346    1.1973    1.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5754    1.0178   -0.7412 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2867   -0.0204   -1.6811 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9629    0.1373   -3.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044    0.9359   -3.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8182    1.8595   -2.7691 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2977    3.3224   -2.9403 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2830    3.9700   -4.3480 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5669    3.7325   -5.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9549    3.6256   -5.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8811    1.3615   -1.2563 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7717    0.0976   -1.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032    2.5313   -0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059    3.3765    0.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9865    2.7168   -0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5674    3.6788    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9186    4.5895    1.0810 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8069   -0.0460   -1.3895 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4599   -0.9587   -2.2825 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401   -8.6590    4.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7122   -7.1110    4.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8940   -7.1870    4.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8118   -6.5485    1.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2524   -6.6087    0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -4.6506   -0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9563   -3.2236   -0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3156   -3.3980    0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1394   -4.6917    0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1387   -0.2911    0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6539    1.4417    1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855    0.0171    2.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3620   -0.5727    0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3819    2.2307    1.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2397    0.7098    2.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0508    1.1829    1.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1489    1.9554   -0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9078   -1.0241   -1.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074   -0.5035   -3.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1937    0.9221   -4.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463    1.8327   -3.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9439    3.9818   -2.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7040    3.4152   -2.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213    5.0535   -4.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6722    2.6884   -5.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5758    4.3458   -6.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4458    4.0055   -4.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8691    3.7444   -4.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9302    2.6086   -5.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299    4.3000   -6.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0222   -0.1199   -0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7157    0.2131   -1.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982   -0.7955   -1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6011    2.0618   -1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6385    3.8382    0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9502    4.4377    0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2309    0.9470   -1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3054   -1.2367   -1.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0  0  0  0
 21 22  1  0  0  0  0
 18 19  2  0  0  0  0
 22 23  1  0  0  0  0
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 11  9  1  0  0  0  0
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  9  8  1  0  0  0  0
 12 11  1  0  0  0  0
  8  6  2  0  0  0  0
  6  5  1  0  0  0  0
 25 27  1  1  0  0  0
  5  3  1  0  0  0  0
 13 12  1  0  0  0  0
  3  2  1  0  0  0  0
 27 28  2  0  0  0  0
  9 10  2  0  0  0  0
 13 14  1  0  0  0  0
  6  7  1  0  0  0  0
 27 29  1  0  0  0  0
  2  1  1  0  0  0  0
 12 32  1  0  0  0  0
 25 26  1  0  0  0  0
 29 30  2  0  0  0  0
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 17 51  1  1  0  0  0
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 32 33  1  0  0  0  0
 16 14  1  0  0  0  0
 12 43  1  1  0  0  0
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 14 15  1  0  0  0  0
 16 25  1  0  0  0  0
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 20 21  1  0  0  0  0
  3  4  2  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 32 70  1  1  0  0  0
 14 46  1  6  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 29 67  1  0  0  0  0
 31 69  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  1  0  0  0
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 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
  8 42  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 33 71  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
M  END

     RDKit          3D

 71 72  0  0  0  0  0  0  0  0999 V2000
    0.2738   -7.5862    4.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9209   -7.4084    2.7518 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1467   -6.1018    2.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8399   -5.1447    3.1202 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8451   -6.0424    1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0362   -4.6247    0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748   -3.9284    0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2731   -4.0916    0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6714   -2.7317    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7771   -2.4950   -0.4012 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5669    3.7325   -5.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9549    3.6256   -5.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8811    1.3615   -1.2563 C   0  0  1  0  0  0  0  0  0  0  0  0
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 15 47  1  0
 15 48  1  0
 15 49  1  0
M  END


  Mrv1652306212102263D          

 71 72  0  0  0  0            999 V2000
    0.2738   -7.5862    4.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9209   -7.4084    2.7518 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1467   -6.1018    2.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8399   -5.1447    3.1202 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8451   -6.0424    1.0709 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0362   -4.6247    0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748   -3.9284    0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2731   -4.0916    0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6714   -2.7317    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7771   -2.4950   -0.4012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180   -1.8119    0.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0753   -0.4323    0.0839 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2570    0.4183    1.0560 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7463    0.4560    0.7138 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0346    1.1973    1.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5754    1.0178   -0.7412 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2867   -0.0204   -1.6811 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9629    0.1373   -3.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044    0.9359   -3.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8182    1.8595   -2.7691 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2977    3.3224   -2.9403 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2830    3.9700   -4.3480 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5669    3.7325   -5.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9549    3.6256   -5.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8811    1.3615   -1.2563 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7717    0.0976   -1.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032    2.5313   -0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059    3.3765    0.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9865    2.7168   -0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5674    3.6788    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9186    4.5895    1.0810 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8069   -0.0460   -1.3895 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4599   -0.9587   -2.2825 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401   -8.6590    4.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7122   -7.1110    4.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8940   -7.1870    4.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8118   -6.5485    1.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2524   -6.6087    0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -4.6506   -0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9563   -3.2236   -0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3156   -3.3980    0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1394   -4.6917    0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1387   -0.2911    0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6539    1.4417    1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855    0.0171    2.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3620   -0.5727    0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3819    2.2307    1.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2397    0.7098    2.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0508    1.1829    1.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1489    1.9554   -0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9078   -1.0241   -1.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074   -0.5035   -3.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1937    0.9221   -4.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463    1.8327   -3.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9439    3.9818   -2.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7040    3.4152   -2.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213    5.0535   -4.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6722    2.6884   -5.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5758    4.3458   -6.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4458    4.0055   -4.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8691    3.7444   -4.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9302    2.6086   -5.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299    4.3000   -6.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0222   -0.1199   -0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7157    0.2131   -1.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982   -0.7955   -1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6011    2.0618   -1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6385    3.8382    0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9502    4.4377    0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2309    0.9470   -1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3054   -1.2367   -1.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0  0  0  0
 21 22  1  0  0  0  0
 18 19  2  0  0  0  0
 22 23  1  0  0  0  0
 19 20  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 11  9  1  0  0  0  0
 16 17  1  0  0  0  0
  9  8  1  0  0  0  0
 12 11  1  0  0  0  0
  8  6  2  0  0  0  0
  6  5  1  0  0  0  0
 25 27  1  1  0  0  0
  5  3  1  0  0  0  0
 13 12  1  0  0  0  0
  3  2  1  0  0  0  0
 27 28  2  0  0  0  0
  9 10  2  0  0  0  0
 13 14  1  0  0  0  0
  6  7  1  0  0  0  0
 27 29  1  0  0  0  0
  2  1  1  0  0  0  0
 12 32  1  0  0  0  0
 25 26  1  0  0  0  0
 29 30  2  0  0  0  0
 20 54  1  6  0  0  0
 32 17  1  0  0  0  0
 17 51  1  1  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 16 14  1  0  0  0  0
 12 43  1  1  0  0  0
 30 68  1  0  0  0  0
 14 15  1  0  0  0  0
 16 25  1  0  0  0  0
 16 50  1  1  0  0  0
 20 21  1  0  0  0  0
  3  4  2  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 32 70  1  1  0  0  0
 14 46  1  6  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 29 67  1  0  0  0  0
 31 69  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  1  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
  8 42  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 33 71  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042882

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H38O7/c1-15(2)11-18-7-8-19-24(26(18,5)21(28)9-10-27)17(4)14-20(25(19)31)33-23(30)13-16(3)12-22(29)32-6/h7-10,13,15,17-20,24-25,27,31H,11-12,14H2,1-6H3/b10-9-,16-13+/t17-,18-,19-,20-,24+,25+,26-/m1/s1

> <INCHI_KEY>
VSNXRBQFJBRKCU-AZKUIIKHSA-N

> <FORMULA>
C26H38O7

> <MOLECULAR_WEIGHT>
462.583

> <EXACT_MASS>
462.261753564

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
50.91663655723187

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4R,4aS,5S,6S,8aR)-1-hydroxy-5-[(2Z)-3-hydroxyprop-2-enoyl]-4,5-dimethyl-6-(2-methylpropyl)-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl 5-methyl (2E)-3-methylpent-2-enedioate

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
4.276700015333333

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.862808189184474

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.998408512019568

> <JCHEM_PKA_STRONGEST_BASIC>
-3.296598903123238

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000002

> <JCHEM_REFRACTIVITY>
126.72899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4R,4aS,5S,6S,8aR)-1-hydroxy-5-[(2Z)-3-hydroxyprop-2-enoyl]-4,5-dimethyl-6-(2-methylpropyl)-2,3,4,4a,6,8a-hexahydro-1H-naphthalen-2-yl 5-methyl (2E)-3-methylpent-2-enedioate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 71 72  0  0  0  0  0  0  0  0999 V2000
    0.2738   -7.5862    4.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9209   -7.4084    2.7518 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1467   -6.1018    2.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8399   -5.1447    3.1202 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8451   -6.0424    1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0362   -4.6247    0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748   -3.9284    0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2731   -4.0916    0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6714   -2.7317    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7771   -2.4950   -0.4012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180   -1.8119    0.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0753   -0.4323    0.0839 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2570    0.4183    1.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7463    0.4560    0.7138 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0346    1.1973    1.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5754    1.0178   -0.7412 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2867   -0.0204   -1.6811 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9629    0.1373   -3.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044    0.9359   -3.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8182    1.8595   -2.7691 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2977    3.3224   -2.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2830    3.9700   -4.3480 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5669    3.7325   -5.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9549    3.6256   -5.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8811    1.3615   -1.2563 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7717    0.0976   -1.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032    2.5313   -0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059    3.3765    0.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9865    2.7168   -0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5674    3.6788    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9186    4.5895    1.0810 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8069   -0.0460   -1.3895 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4599   -0.9587   -2.2825 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401   -8.6590    4.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7122   -7.1110    4.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8940   -7.1870    4.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8118   -6.5485    1.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2524   -6.6087    0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -4.6506   -0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9563   -3.2236   -0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3156   -3.3980    0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1394   -4.6917    0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1387   -0.2911    0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6539    1.4417    1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855    0.0171    2.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3620   -0.5727    0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3819    2.2307    1.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2397    0.7098    2.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0508    1.1829    1.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1489    1.9554   -0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9078   -1.0241   -1.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074   -0.5035   -3.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1937    0.9221   -4.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463    1.8327   -3.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9439    3.9818   -2.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7040    3.4152   -2.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213    5.0535   -4.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6722    2.6884   -5.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5758    4.3458   -6.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4458    4.0055   -4.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8691    3.7444   -4.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9302    2.6086   -5.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299    4.3000   -6.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0222   -0.1199   -0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7157    0.2131   -1.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982   -0.7955   -1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6011    2.0618   -1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6385    3.8382    0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9502    4.4377    0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2309    0.9470   -1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3054   -1.2367   -1.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 21 22  1  0
 18 19  2  0
 22 23  1  0
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 11  9  1  0
 16 17  1  0
  9  8  1  0
 12 11  1  0
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 25 27  1  1
  5  3  1  0
 13 12  1  0
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 27 28  2  0
  9 10  2  0
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  6  7  1  0
 27 29  1  0
  2  1  1  0
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 15 47  1  0
 15 48  1  0
 15 49  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       0.274  -7.586   4.013  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.921  -7.408   2.752  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.147  -6.102   2.423  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.840  -5.145   3.120  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.845  -6.042   1.071  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.036  -4.625   0.565  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.775  -3.928   0.128  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.273  -4.092   0.491  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.671  -2.732   0.067  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.777  -2.495  -0.401  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.718  -1.812   0.339  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.075  -0.432   0.084  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.257   0.418   1.056  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.746   0.456   0.714  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.035   1.197   1.845  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.575   1.018  -0.741  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.287  -0.020  -1.681  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.963   0.137  -3.142  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.004   0.936  -3.621  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.818   1.859  -2.769  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.298   3.322  -2.940  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.283   3.970  -4.348  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.567   3.732  -5.140  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.955   3.626  -5.177  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.881   1.361  -1.256  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.772   0.098  -1.143  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.503   2.531  -0.451  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.806   3.377   0.120  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.986   2.717  -0.437  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.567   3.679   0.291  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.919   4.590   1.081  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.807  -0.046  -1.389  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.460  -0.959  -2.283  0.00  0.00           O+0
HETATM   34  H   UNK     0       0.140  -8.659   4.176  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.712  -7.111   4.008  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.894  -7.187   4.822  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.812  -6.548   1.181  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.252  -6.609   0.343  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.047  -4.651  -0.258  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.956  -3.224  -0.687  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.316  -3.398   0.968  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.139  -4.692   0.758  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.139  -0.291   0.316  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.654   1.442   1.061  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.385   0.017   2.070  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.362  -0.573   0.735  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.382   2.231   1.932  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.240   0.710   2.805  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.051   1.183   1.723  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.149   1.955  -0.785  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.908  -1.024  -1.445  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.507  -0.503  -3.835  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.194   0.922  -4.690  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.846   1.833  -3.155  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.944   3.982  -2.349  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.704   3.415  -2.502  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.221   5.053  -4.170  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.672   2.688  -5.449  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.576   4.346  -6.048  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.446   4.005  -4.547  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.869   3.744  -4.586  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.930   2.609  -5.573  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.030   4.300  -6.038  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.022  -0.120  -0.099  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.716   0.213  -1.686  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.298  -0.796  -1.559  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.601   2.062  -1.038  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.638   3.838   0.325  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.950   4.438   0.983  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.231   0.947  -1.584  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.305  -1.237  -1.875  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    6    3   37   38                                             
CONECT    6    8    5    7                                                  
CONECT    7    6   39   40   41                                             
CONECT    8    9    6   42                                                  
CONECT    9   11    8   10                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   32   43                                             
CONECT   13   12   14   44   45                                             
CONECT   14   13   16   15   46                                             
CONECT   15   14   47   48   49                                             
CONECT   16   17   14   25   50                                             
CONECT   17   18   16   32   51                                             
CONECT   18   17   19   52                                                  
CONECT   19   18   20   53                                                  
CONECT   20   19   25   54   21                                             
CONECT   21   22   20   55   56                                             
CONECT   22   21   23   24   57                                             
CONECT   23   22   58   59   60                                             
CONECT   24   22   61   62   63                                             
CONECT   25   20   27   26   16                                             
CONECT   26   25   64   65   66                                             
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   67                                                  
CONECT   30   29   31   68                                                  
CONECT   31   30   69                                                       
CONECT   32   12   17   33   70                                             
CONECT   33   32   71                                                       
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    5                                                            
CONECT   38    5                                                            
CONECT   39    7                                                            
CONECT   40    7                                                            
CONECT   41    7                                                            
CONECT   42    8                                                            
CONECT   43   12                                                            
CONECT   44   13                                                            
CONECT   45   13                                                            
CONECT   46   14                                                            
CONECT   47   15                                                            
CONECT   48   15                                                            
CONECT   49   15                                                            
CONECT   50   16                                                            
CONECT   51   17                                                            
CONECT   52   18                                                            
CONECT   53   19                                                            
CONECT   54   20                                                            
CONECT   55   21                                                            
CONECT   56   21                                                            
CONECT   57   22                                                            
CONECT   58   23                                                            
CONECT   59   23                                                            
CONECT   60   23                                                            
CONECT   61   24                                                            
CONECT   62   24                                                            
CONECT   63   24                                                            
CONECT   64   26                                                            
CONECT   65   26                                                            
CONECT   66   26                                                            
CONECT   67   29                                                            
CONECT   68   30                                                            
CONECT   69   31                                                            
CONECT   70   32                                                            
CONECT   71   33                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  144    0
END

RDKit          3D

71 72  0  0  0  0  0  0  0  0999 V2000
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    3.6714   -2.7317    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7771   -2.4950   -0.4012 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7463    0.4560    0.7138 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0346    1.1973    1.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9  8  1  0
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  2  1  1  0
 12 32  1  0
 25 26  1  0
 29 30  2  0
 20 54  1  6
 32 17  1  0
 17 51  1  1
 30 31  1  0
 32 33  1  0
 16 14  1  0
 12 43  1  1
 30 68  1  0
 14 15  1  0
 16 25  1  0
 16 50  1  1
 20 21  1  0
  3  4  2  0
 13 44  1  0
 13 45  1  0
 32 70  1  1
 14 46  1  6
 18 52  1  0
 19 53  1  0
 29 67  1  0
 31 69  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  1
 23 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 24 62  1  0
 24 63  1  0
  8 42  1  0
  5 37  1  0
  5 38  1  0
  7 39  1  0
  7 40  1  0
  7 41  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
 26 64  1  0
 26 65  1  0
 26 66  1  0
 33 71  1  0
 15 47  1  0
 15 48  1  0
 15 49  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₆H₃₈O₇

Average Mass

462.5830 Da

Monoisotopic Mass

462.26175 Da

IUPAC Name

(1S,2R,4R,4aS,5S,6S,8aR)-1-hydroxy-5-[(2Z)-3-hydroxyprop-2-enoyl]-4,5-dimethyl-6-(2-methylpropyl)-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl 5-methyl (2E)-3-methylpent-2-enedioate

Traditional Name

(1S,2R,4R,4aS,5S,6S,8aR)-1-hydroxy-5-[(2Z)-3-hydroxyprop-2-enoyl]-4,5-dimethyl-6-(2-methylpropyl)-2,3,4,4a,6,8a-hexahydro-1H-naphthalen-2-yl 5-methyl (2E)-3-methylpent-2-enedioate

CAS Registry Number

Not Available

SMILES

[H]O\C([H])=C(\[H])C(=O)[C@@]1(C([H])([H])[H])[C@]([H])(C([H])=C([H])[C@@]2([H])[C@]([H])(O[H])[C@]([H])(OC(=O)C(\[H])=C(/C([H])([H])[H])C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]12[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C26H38O7/c1-15(2)11-18-7-8-19-24(26(18,5)21(28)9-10-27)17(4)14-20(25(19)31)33-23(30)13-16(3)12-22(29)32-6/h7-10,13,15,17-20,24-25,27,31H,11-12,14H2,1-6H3/b10-9-,16-13+/t17-,18-,19-,20-,24+,25+,26-/m1/s1

InChI Key

VSNXRBQFJBRKCU-AZKUIIKHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Trichoderma harzianum	JEOL database	Yamada, T., et al. J. Tetrahedron Lett. 55, 662 (2014)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid methyl esters

Alternative Parents

Substituents

Fatty acid methyl ester
Dicarboxylic acid or derivatives
Vinylogous acid
Alpha,beta-unsaturated ketone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Enone
Cyclic alcohol
Acryloyl-group
Secondary alcohol
Ketone
Carboxylic acid ester
Enol
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

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	2.91	ALOGPS
logP	4.28	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	9	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	126.73 m³·mol⁻¹	ChemAxon
Polarizability	50.92 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

Not Available

Chemspider ID

32033858

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76853358

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Stevens D, Harrison SL, Kolamunnage-Dona R, Lip GYH, Lane DA: The Atrial Fibrillation Better Care pathway for managing atrial fibrillation: a review. Europace. 2021 Jun 14. pii: 6298528. doi: 10.1093/europace/euab092. [PubMed:34125202 ]
Goldberg AE, Lee C: Accessibility and Historical Change: An Emergent Cluster Led Uncles and Aunts to Become Aunts and Uncles. Front Psychol. 2021 May 26;12:662884. doi: 10.3389/fpsyg.2021.662884. eCollection 2021. [PubMed:34122252 ]
Arumugam S, Abul Asan Sathali MS, Ramaiah S, Krishnan G: Diversification of Dawkinsia filamentosa (Valenciennes, 1844) and their growth conditions by the impact of toxic metals in the river Tamiraparani. Ecotoxicology. 2021 Aug;30(6):1043-1055. doi: 10.1007/s10646-021-02427-0. Epub 2021 Jun 7. [PubMed:34100190 ]
Wang C, Li H, Zhao Y, Cheng R, Shi XX, Gao JH, Ren XY: [Study on the effect of antibiotics application in perioperative period on carotid artery and serum interleukin-6 in periodontitis rats with hyperlipidemia or diabetes]. Zhonghua Kou Qiang Yi Xue Za Zhi. 2021 Jun 9;56(6):557-564. doi: 10.3760/cma.j.cn112144-20210131-00051. [PubMed:34098671 ]
Somfai T, Hirao Y: Vitrification of immature bovine oocytes in protein-free media: The impact of the cryoprotectant treatment protocol, base medium, and ovary storage. Theriogenology. 2021 May 28;172:47-54. doi: 10.1016/j.theriogenology.2021.05.029. [PubMed:34098168 ]
Nehgme V, Rios P, Acevedo V, Alvarez P: Cardiac abnormalities determined by tissue Doppler imaging and arrhythmias in adolescents with anorexia nervosa. Cardiol Young. 2021 Jun 7:1-4. doi: 10.1017/S1047951121001852. [PubMed:34092268 ]
Baker S, Xiang W, Atkinson I: A hybrid neural network for continuous and non-invasive estimation of blood pressure from raw electrocardiogram and photoplethysmogram waveforms. Comput Methods Programs Biomed. 2021 Aug;207:106191. doi: 10.1016/j.cmpb.2021.106191. Epub 2021 May 21. [PubMed:34077866 ]
Cohen CD, De Blasio MJ, Lee MKS, Farrugia GE, Prakoso D, Krstevski C, Deo M, Donner DG, Kiriazis H, Flynn MC, Gaynor TL, Murphy AJ, Drummond GR, Pinto AR, Ritchie RH: Diastolic dysfunction in a pre-clinical model of diabetes is associated with changes in the cardiac non-myocyte cellular composition. Cardiovasc Diabetol. 2021 Jun 1;20(1):116. doi: 10.1186/s12933-021-01303-9. [PubMed:34074290 ]
Lee JH, Kim J, Sun BJ, Jee SJ, Park JH: Effect of Cardiac Rehabilitation on Left Ventricular Diastolic Function in Patients with Acute Myocardial Infarction. J Clin Med. 2021 May 13;10(10). pii: jcm10102088. doi: 10.3390/jcm10102088. [PubMed:34068028 ]
Torres E, Levy PT, El-Khuffash A, Gu H, Hamvas A, Singh GK: Left Ventricle Phenotyping Utilizing Tissue Doppler Imaging in Premature Infants with Varying Severity of Bronchopulmonary Dysplasia. J Clin Med. 2021 May 20;10(10). pii: jcm10102211. doi: 10.3390/jcm10102211. [PubMed:34065264 ]
Yamada, T., et al. (2014). Yamada, T., et al. J. Tetrahedron Lett. 55, 662 (2014). J. Tetrahedron Lett..

Showing NP-Card for tandyukisin (NP0042882)

MOL for NP0042882 (tandyukisin)

3D MOL for NP0042882 (tandyukisin)

3D SDF for NP0042882 (tandyukisin)

3D-SDF for NP0042882 (tandyukisin)

PDB for NP0042882 (tandyukisin)

3D PDB for NP0042882 (tandyukisin)

SMILES for NP0042882 (tandyukisin)

INCHI for NP0042882 (tandyukisin)

Structure for NP0042882 (tandyukisin)

3D Structure for NP0042882 (tandyukisin)