NP-MRD: Showing NP-Card for Thailandamide (NP0010753)

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Record Information

Version

2.0

Created at

2021-01-05 20:36:34 UTC

Updated at

2021-07-15 17:06:59 UTC

NP-MRD ID

NP0010753

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Thailandamide

Provided By

NPAtlas

Description

(4E,6E,8E,10E,16E,18E,20E)-22-{[(4E)-1,7-dihydroxy-8-(4-hydroxyphenyl)-2-methyloct-4-en-1-ylidene]amino}-13-hydroxy-3-methoxy-2,4,9,19-tetramethyl-15-oxotricosa-4,6,8,10,16,18,20-heptaenoic acid belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. Thailandamide is found in Burkholderia thailandensis. Based on a literature review very few articles have been published on (4E,6E,8E,10E,16E,18E,20E)-22-{[(4E)-1,7-dihydroxy-8-(4-hydroxyphenyl)-2-methyloct-4-en-1-ylidene]amino}-13-hydroxy-3-methoxy-2,4,9,19-tetramethyl-15-oxotricosa-4,6,8,10,16,18,20-heptaenoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121343D          

111111  0  0  0  0            999 V2000
  -13.1020    3.2702   -3.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9691    3.2657   -2.4003 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4339    1.9862   -1.9317 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.2135    1.2149   -1.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9169   -0.0296   -2.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3306    1.5637   -0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1767    0.7133   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2605    1.0330    0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1049    0.1436    0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1620    0.3022    1.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1231    1.4303    2.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9153   -0.5506    1.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9526   -0.4392    2.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6943   -1.1357    2.4047 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2507   -2.0552    3.4304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2735   -1.7592    4.7579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657   -3.5302    3.0902 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2045   -3.5144    1.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6084   -3.8850    0.7728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8700   -3.0277    2.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0383   -2.8107    1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871   -2.3113    1.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306   -2.0040    0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9656   -2.1669   -0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924   -1.5271    1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5284   -1.1323    0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7806   -0.6504    0.8828 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1458   -1.4187    2.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7658   -0.7028   -0.2380 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5236    0.1366   -1.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4047    0.8618   -1.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2307    0.3905   -2.5194 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2716    1.5001   -2.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8903   -0.7003   -3.2425 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9639   -1.3843   -2.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1988   -1.1866   -2.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3629   -1.8060   -2.2860 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2462   -0.7401   -1.7016 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6163    0.1677   -2.6402 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6101   -0.2547   -0.4335 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3589    0.8236    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4627    0.5213    1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0912    1.6160    1.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7283    2.9144    1.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3654    3.9961    2.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6339    3.1700    0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9921    2.1303    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4154    2.2068   -0.8718 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.9461    0.8478   -0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5719    2.9706   -1.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9528    4.0663   -0.8885 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2901    2.4751   -2.4599 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8252    4.2285   -4.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3864    2.5032   -4.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1357    2.9767   -4.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8647    1.4876   -2.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3796    0.1726   -3.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8354   -0.0841   -2.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3784   -0.9186   -1.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5032    2.5055   -0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0436   -0.2551   -0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2761    1.9805    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0544   -0.7478    0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8152    2.2699    2.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4374    1.0586    3.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0856    1.8419    2.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8556   -1.2464    0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1749    0.2869    3.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6469   -1.7052    1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8598   -0.3639    2.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9952   -1.8491    3.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2789   -2.5944    5.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0977   -4.0063    2.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6632   -4.0462    3.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4992   -2.8746    3.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339   -3.0426    0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5624   -2.1625    2.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122   -1.1446   -1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7306   -2.8588   -1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9335   -2.4791   -1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6844   -1.4245    2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4112   -1.2188   -0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6525    0.4481    1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4018   -2.2222    2.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0959   -1.9842    1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2391   -0.8014    3.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5253   -1.3797   -0.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5047    0.9247   -3.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9544    2.4086   -2.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2617    1.7236   -1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    1.1315   -2.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0816   -1.5052   -3.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2222   -0.3679   -4.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8438   -2.0292   -1.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3820   -0.5438   -3.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9620   -2.3761   -3.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0447   -2.4922   -1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2117   -1.3202   -1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6925    1.0961   -2.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5776    0.0967   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5572   -1.1043    0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7392   -0.4798    1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9370    1.3480    2.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1373    4.4640    1.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3054    4.1695    0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1352    2.3023   -0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0054    2.7729    0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8029    0.9638    0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3246    0.3191   -1.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1879    0.2234    0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5146    2.9297   -3.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
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 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
  3 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 47 41  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  3 56  1  6  0  0  0
  5 57  1  0  0  0  0
  5 58  1  0  0  0  0
  5 59  1  0  0  0  0
  6 60  1  0  0  0  0
  7 61  1  0  0  0  0
  8 62  1  0  0  0  0
  9 63  1  0  0  0  0
 11 64  1  0  0  0  0
 11 65  1  0  0  0  0
 11 66  1  0  0  0  0
 12 67  1  0  0  0  0
 13 68  1  0  0  0  0
 14 69  1  0  0  0  0
 14 70  1  0  0  0  0
 15 71  1  6  0  0  0
 16 72  1  0  0  0  0
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 17 74  1  0  0  0  0
 20 75  1  0  0  0  0
 21 76  1  0  0  0  0
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 27 83  1  1  0  0  0
 28 84  1  0  0  0  0
 28 85  1  0  0  0  0
 28 86  1  0  0  0  0
 29 87  1  0  0  0  0
 32 88  1  6  0  0  0
 33 89  1  0  0  0  0
 33 90  1  0  0  0  0
 33 91  1  0  0  0  0
 34 92  1  0  0  0  0
 34 93  1  0  0  0  0
 35 94  1  0  0  0  0
 36 95  1  0  0  0  0
 37 96  1  0  0  0  0
 37 97  1  0  0  0  0
 38 98  1  1  0  0  0
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 40100  1  0  0  0  0
 40101  1  0  0  0  0
 42102  1  0  0  0  0
 43103  1  0  0  0  0
 45104  1  0  0  0  0
 46105  1  0  0  0  0
 47106  1  0  0  0  0
 48107  1  1  0  0  0
 49108  1  0  0  0  0
 49109  1  0  0  0  0
 49110  1  0  0  0  0
 52111  1  0  0  0  0
M  END

     RDKit          3D

111111  0  0  0  0  0  0  0  0999 V2000
  -13.1020    3.2702   -3.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9691    3.2657   -2.4003 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4339    1.9862   -1.9317 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.2135    1.2149   -1.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9169   -0.0296   -2.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3306    1.5637   -0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1767    0.7133   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2605    1.0330    0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1049    0.1436    0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1620    0.3022    1.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1231    1.4303    2.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9153   -0.5506    1.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9526   -0.4392    2.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6943   -1.1357    2.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2507   -2.0552    3.4304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2735   -1.7592    4.7579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657   -3.5302    3.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2045   -3.5144    1.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6084   -3.8850    0.7728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8700   -3.0277    2.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0383   -2.8107    1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871   -2.3113    1.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306   -2.0040    0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9656   -2.1669   -0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924   -1.5271    1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5284   -1.1323    0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7806   -0.6504    0.8828 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012121343D          

111111  0  0  0  0            999 V2000
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   10.5776    0.0967   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5572   -1.1043    0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7392   -0.4798    1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9370    1.3480    2.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1373    4.4640    1.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3054    4.1695    0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1352    2.3023   -0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0054    2.7729    0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.3246    0.3191   -1.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1879    0.2234    0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5146    2.9297   -3.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  3 56  1  6  0  0  0
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  6 60  1  0  0  0  0
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 49110  1  0  0  0  0
 52111  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010753

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C(=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(\C(\[H])=C(/[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C(=O)C(\[H])=C(/[H])\C(\[H])=C(\C(\[H])=C(/[H])[C@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C(\[H])=C(/[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])[H])/C([H])([H])[H])/C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H59NO8/c1-30(14-8-9-17-32(3)41(52-7)35(6)43(50)51)15-12-20-39(47)29-40(48)21-13-16-31(2)22-23-34(5)44-42(49)33(4)18-10-11-19-38(46)28-36-24-26-37(45)27-25-36/h8-17,21-27,33-35,38-39,41,45-47H,18-20,28-29H2,1-7H3,(H,44,49)(H,50,51)/b9-8+,11-10+,15-12+,21-13+,23-22+,30-14+,31-16+,32-17+/t33-,34+,35-,38+,39+,41-/m0/s1

> <INCHI_KEY>
OLQJTQUNKZJRHG-SIMXWEICSA-N

> <FORMULA>
C43H59NO8

> <MOLECULAR_WEIGHT>
717.944

> <EXACT_MASS>
717.424067864

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
85.50606829152869

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4E,6E,8E,10E,16E,18E,20E,22R)-13-hydroxy-22-[(2S,4E,7R)-7-hydroxy-8-(4-hydroxyphenyl)-2-methyloct-4-enamido]-3-methoxy-2,4,9,19-tetramethyl-15-oxotricosa-4,6,8,10,16,18,20-heptaenoic acid

> <ALOGPS_LOGP>
6.46

> <JCHEM_LOGP>
7.021853771999999

> <ALOGPS_LOGS>
-6.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.189944480822009

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.530766693656126

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7422319807895502

> <JCHEM_POLAR_SURFACE_AREA>
153.39

> <JCHEM_REFRACTIVITY>
217.13680000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.47e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4E,6E,8E,10E,16E,18E,20E,22R)-13-hydroxy-22-[(2S,4E,7R)-7-hydroxy-8-(4-hydroxyphenyl)-2-methyloct-4-enamido]-3-methoxy-2,4,9,19-tetramethyl-15-oxotricosa-4,6,8,10,16,18,20-heptaenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

111111  0  0  0  0  0  0  0  0999 V2000
  -13.1020    3.2702   -3.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9691    3.2657   -2.4003 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4339    1.9862   -1.9317 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.2135    1.2149   -1.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9169   -0.0296   -2.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3306    1.5637   -0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1767    0.7133   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2605    1.0330    0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1049    0.1436    0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1620    0.3022    1.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1231    1.4303    2.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9153   -0.5506    1.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9526   -0.4392    2.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6943   -1.1357    2.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2507   -2.0552    3.4304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2735   -1.7592    4.7579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657   -3.5302    3.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2045   -3.5144    1.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6084   -3.8850    0.7728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8700   -3.0277    2.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0383   -2.8107    1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871   -2.3113    1.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306   -2.0040    0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9656   -2.1669   -0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924   -1.5271    1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5284   -1.1323    0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7806   -0.6504    0.8828 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1458   -1.4187    2.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7658   -0.7028   -0.2380 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5236    0.1366   -1.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4047    0.8618   -1.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2307    0.3905   -2.5194 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2716    1.5001   -2.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8903   -0.7003   -3.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9639   -1.3843   -2.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1988   -1.1866   -2.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3629   -1.8060   -2.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2462   -0.7401   -1.7016 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6163    0.1677   -2.6402 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6101   -0.2547   -0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3589    0.8236    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4627    0.5213    1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0912    1.6160    1.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7283    2.9144    1.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3654    3.9961    2.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6339    3.1700    0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9921    2.1303    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4154    2.2068   -0.8718 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.9461    0.8478   -0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5719    2.9706   -1.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9528    4.0663   -0.8885 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2901    2.4751   -2.4599 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8252    4.2285   -4.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3864    2.5032   -4.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1357    2.9767   -4.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8647    1.4876   -2.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3796    0.1726   -3.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8354   -0.0841   -2.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3784   -0.9186   -1.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5032    2.5055   -0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0436   -0.2551   -0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2761    1.9805    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0544   -0.7478    0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8152    2.2699    2.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4374    1.0586    3.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0856    1.8419    2.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8556   -1.2464    0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1749    0.2869    3.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6469   -1.7052    1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8598   -0.3639    2.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9952   -1.8491    3.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2789   -2.5944    5.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0977   -4.0063    2.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6632   -4.0462    3.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4992   -2.8746    3.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339   -3.0426    0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5624   -2.1625    2.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122   -1.1446   -1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7306   -2.8588   -1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9335   -2.4791   -1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6844   -1.4245    2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4112   -1.2188   -0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6525    0.4481    1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4018   -2.2222    2.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0959   -1.9842    1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2391   -0.8014    3.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5253   -1.3797   -0.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5047    0.9247   -3.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9544    2.4086   -2.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2617    1.7236   -1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    1.1315   -2.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0816   -1.5052   -3.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2222   -0.3679   -4.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8438   -2.0292   -1.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3820   -0.5438   -3.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9620   -2.3761   -3.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0447   -2.4922   -1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2117   -1.3202   -1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6925    1.0961   -2.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5776    0.0967   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5572   -1.1043    0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7392   -0.4798    1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9370    1.3480    2.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1373    4.4640    1.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3054    4.1695    0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1352    2.3023   -0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0054    2.7729    0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8029    0.9638    0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3246    0.3191   -1.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1879    0.2234    0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5146    2.9297   -3.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
  3 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  2  0
 50 52  1  0
 47 41  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  3 56  1  6
  5 57  1  0
  5 58  1  0
  5 59  1  0
  6 60  1  0
  7 61  1  0
  8 62  1  0
  9 63  1  0
 11 64  1  0
 11 65  1  0
 11 66  1  0
 12 67  1  0
 13 68  1  0
 14 69  1  0
 14 70  1  0
 15 71  1  6
 16 72  1  0
 17 73  1  0
 17 74  1  0
 20 75  1  0
 21 76  1  0
 22 77  1  0
 24 78  1  0
 24 79  1  0
 24 80  1  0
 25 81  1  0
 26 82  1  0
 27 83  1  1
 28 84  1  0
 28 85  1  0
 28 86  1  0
 29 87  1  0
 32 88  1  6
 33 89  1  0
 33 90  1  0
 33 91  1  0
 34 92  1  0
 34 93  1  0
 35 94  1  0
 36 95  1  0
 37 96  1  0
 37 97  1  0
 38 98  1  1
 39 99  1  0
 40100  1  0
 40101  1  0
 42102  1  0
 43103  1  0
 45104  1  0
 46105  1  0
 47106  1  0
 48107  1  1
 49108  1  0
 49109  1  0
 49110  1  0
 52111  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0     -13.102   3.270  -3.805  0.00  0.00           C+0
HETATM    2  O   UNK     0     -12.969   3.266  -2.400  0.00  0.00           O+0
HETATM    3  C   UNK     0     -13.434   1.986  -1.932  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.213   1.215  -1.548  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.917  -0.030  -2.346  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.331   1.564  -0.638  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.177   0.713  -0.362  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.261   1.033   0.501  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.105   0.144   0.740  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.162   0.302   1.600  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.123   1.430   2.524  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.915  -0.551   1.490  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.953  -0.439   2.364  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.694  -1.136   2.405  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.251  -2.055   3.430  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.273  -1.759   4.758  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.166  -3.530   3.090  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.204  -3.514   1.891  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.608  -3.885   0.773  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.870  -3.028   2.153  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.038  -2.811   1.114  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.287  -2.311   1.423  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.231  -2.004   0.542  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.966  -2.167  -0.889  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.492  -1.527   1.033  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.528  -1.132   0.244  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.781  -0.650   0.883  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.146  -1.419   2.076  0.00  0.00           C+0
HETATM   29  N   UNK     0       6.766  -0.703  -0.238  0.00  0.00           N+0
HETATM   30  C   UNK     0       6.524   0.137  -1.295  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.405   0.862  -1.142  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.231   0.391  -2.519  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.272   1.500  -2.221  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.890  -0.700  -3.243  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.964  -1.384  -2.478  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.199  -1.187  -2.937  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.363  -1.806  -2.286  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.246  -0.740  -1.702  0.00  0.00           C+0
HETATM   39  O   UNK     0      12.616   0.168  -2.640  0.00  0.00           O+0
HETATM   40  C   UNK     0      11.610  -0.255  -0.434  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.359   0.824   0.229  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.463   0.521   1.074  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.091   1.616   1.676  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.728   2.914   1.514  0.00  0.00           C+0
HETATM   45  O   UNK     0      14.365   3.996   2.125  0.00  0.00           O+0
HETATM   46  C   UNK     0      12.634   3.170   0.672  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.992   2.130   0.064  0.00  0.00           C+0
HETATM   48  C   UNK     0     -14.415   2.207  -0.872  0.00  0.00           C+0
HETATM   49  C   UNK     0     -14.946   0.848  -0.396  0.00  0.00           C+0
HETATM   50  C   UNK     0     -15.572   2.971  -1.383  0.00  0.00           C+0
HETATM   51  O   UNK     0     -15.953   4.066  -0.889  0.00  0.00           O+0
HETATM   52  O   UNK     0     -16.290   2.475  -2.460  0.00  0.00           O+0
HETATM   53  H   UNK     0     -12.825   4.229  -4.233  0.00  0.00           H+0
HETATM   54  H   UNK     0     -12.386   2.503  -4.224  0.00  0.00           H+0
HETATM   55  H   UNK     0     -14.136   2.977  -4.021  0.00  0.00           H+0
HETATM   56  H   UNK     0     -13.865   1.488  -2.820  0.00  0.00           H+0
HETATM   57  H   UNK     0     -12.380   0.173  -3.365  0.00  0.00           H+0
HETATM   58  H   UNK     0     -10.835  -0.084  -2.570  0.00  0.00           H+0
HETATM   59  H   UNK     0     -12.378  -0.919  -1.958  0.00  0.00           H+0
HETATM   60  H   UNK     0     -11.503   2.506  -0.102  0.00  0.00           H+0
HETATM   61  H   UNK     0     -10.044  -0.255  -0.836  0.00  0.00           H+0
HETATM   62  H   UNK     0      -9.276   1.980   1.057  0.00  0.00           H+0
HETATM   63  H   UNK     0      -8.054  -0.748   0.100  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.815   2.270   2.278  0.00  0.00           H+0
HETATM   65  H   UNK     0      -7.437   1.059   3.533  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.086   1.842   2.662  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.856  -1.246   0.688  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.175   0.287   3.187  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.647  -1.705   1.383  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.860  -0.364   2.192  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.995  -1.849   3.322  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.279  -2.594   5.329  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.098  -4.006   2.842  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.663  -4.046   3.910  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.499  -2.875   3.138  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.434  -3.043   0.149  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.562  -2.163   2.487  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.112  -1.145  -1.370  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.731  -2.859  -1.350  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.934  -2.479  -1.110  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.684  -1.425   2.084  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.411  -1.219  -0.794  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.652   0.448   1.141  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.402  -2.222   2.360  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.096  -1.984   1.918  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.239  -0.801   3.017  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.525  -1.380  -0.079  0.00  0.00           H+0
HETATM   88  H   UNK     0       6.505   0.925  -3.275  0.00  0.00           H+0
HETATM   89  H   UNK     0       7.954   2.409  -2.773  0.00  0.00           H+0
HETATM   90  H   UNK     0       8.262   1.724  -1.161  0.00  0.00           H+0
HETATM   91  H   UNK     0       9.257   1.131  -2.513  0.00  0.00           H+0
HETATM   92  H   UNK     0       7.082  -1.505  -3.408  0.00  0.00           H+0
HETATM   93  H   UNK     0       8.222  -0.368  -4.260  0.00  0.00           H+0
HETATM   94  H   UNK     0       8.844  -2.029  -1.643  0.00  0.00           H+0
HETATM   95  H   UNK     0      10.382  -0.544  -3.816  0.00  0.00           H+0
HETATM   96  H   UNK     0      11.962  -2.376  -3.032  0.00  0.00           H+0
HETATM   97  H   UNK     0      11.045  -2.492  -1.455  0.00  0.00           H+0
HETATM   98  H   UNK     0      13.212  -1.320  -1.400  0.00  0.00           H+0
HETATM   99  H   UNK     0      12.693   1.096  -2.263  0.00  0.00           H+0
HETATM  100  H   UNK     0      10.578   0.097  -0.690  0.00  0.00           H+0
HETATM  101  H   UNK     0      11.557  -1.104   0.280  0.00  0.00           H+0
HETATM  102  H   UNK     0      13.739  -0.480   1.211  0.00  0.00           H+0
HETATM  103  H   UNK     0      14.937   1.348   2.317  0.00  0.00           H+0
HETATM  104  H   UNK     0      15.137   4.464   1.663  0.00  0.00           H+0
HETATM  105  H   UNK     0      12.305   4.170   0.517  0.00  0.00           H+0
HETATM  106  H   UNK     0      11.135   2.302  -0.611  0.00  0.00           H+0
HETATM  107  H   UNK     0     -14.005   2.773   0.006  0.00  0.00           H+0
HETATM  108  H   UNK     0     -15.803   0.964   0.315  0.00  0.00           H+0
HETATM  109  H   UNK     0     -15.325   0.319  -1.324  0.00  0.00           H+0
HETATM  110  H   UNK     0     -14.188   0.223   0.065  0.00  0.00           H+0
HETATM  111  H   UNK     0     -16.515   2.930  -3.312  0.00  0.00           H+0
CONECT    1    2   53   54   55                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   48   56                                             
CONECT    4    3    5    6                                                  
CONECT    5    4   57   58   59                                             
CONECT    6    4    7   60                                                  
CONECT    7    6    8   61                                                  
CONECT    8    7    9   62                                                  
CONECT    9    8   10   63                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   64   65   66                                             
CONECT   12   10   13   67                                                  
CONECT   13   12   14   68                                                  
CONECT   14   13   15   69   70                                             
CONECT   15   14   16   17   71                                             
CONECT   16   15   72                                                       
CONECT   17   15   18   73   74                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   75                                                  
CONECT   21   20   22   76                                                  
CONECT   22   21   23   77                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   78   79   80                                             
CONECT   25   23   26   81                                                  
CONECT   26   25   27   82                                                  
CONECT   27   26   28   29   83                                             
CONECT   28   27   84   85   86                                             
CONECT   29   27   30   87                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34   88                                             
CONECT   33   32   89   90   91                                             
CONECT   34   32   35   92   93                                             
CONECT   35   34   36   94                                                  
CONECT   36   35   37   95                                                  
CONECT   37   36   38   96   97                                             
CONECT   38   37   39   40   98                                             
CONECT   39   38   99                                                       
CONECT   40   38   41  100  101                                             
CONECT   41   40   42   47                                                  
CONECT   42   41   43  102                                                  
CONECT   43   42   44  103                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44  104                                                       
CONECT   46   44   47  105                                                  
CONECT   47   46   41  106                                                  
CONECT   48    3   49   50  107                                             
CONECT   49   48  108  109  110                                             
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50  111                                                       
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    3                                                            
CONECT   57    5                                                            
CONECT   58    5                                                            
CONECT   59    5                                                            
CONECT   60    6                                                            
CONECT   61    7                                                            
CONECT   62    8                                                            
CONECT   63    9                                                            
CONECT   64   11                                                            
CONECT   65   11                                                            
CONECT   66   11                                                            
CONECT   67   12                                                            
CONECT   68   13                                                            
CONECT   69   14                                                            
CONECT   70   14                                                            
CONECT   71   15                                                            
CONECT   72   16                                                            
CONECT   73   17                                                            
CONECT   74   17                                                            
CONECT   75   20                                                            
CONECT   76   21                                                            
CONECT   77   22                                                            
CONECT   78   24                                                            
CONECT   79   24                                                            
CONECT   80   24                                                            
CONECT   81   25                                                            
CONECT   82   26                                                            
CONECT   83   27                                                            
CONECT   84   28                                                            
CONECT   85   28                                                            
CONECT   86   28                                                            
CONECT   87   29                                                            
CONECT   88   32                                                            
CONECT   89   33                                                            
CONECT   90   33                                                            
CONECT   91   33                                                            
CONECT   92   34                                                            
CONECT   93   34                                                            
CONECT   94   35                                                            
CONECT   95   36                                                            
CONECT   96   37                                                            
CONECT   97   37                                                            
CONECT   98   38                                                            
CONECT   99   39                                                            
CONECT  100   40                                                            
CONECT  101   40                                                            
CONECT  102   42                                                            
CONECT  103   43                                                            
CONECT  104   45                                                            
CONECT  105   46                                                            
CONECT  106   47                                                            
CONECT  107   48                                                            
CONECT  108   49                                                            
CONECT  109   49                                                            
CONECT  110   49                                                            
CONECT  111   52                                                            
MASTER        0    0    0    0    0    0    0    0  111    0  222    0
END

RDKit          3D

111111  0  0  0  0  0  0  0  0999 V2000
  -13.1020    3.2702   -3.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9691    3.2657   -2.4003 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4339    1.9862   -1.9317 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.2135    1.2149   -1.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9169   -0.0296   -2.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3306    1.5637   -0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1767    0.7133   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2605    1.0330    0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1049    0.1436    0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1620    0.3022    1.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1231    1.4303    2.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9153   -0.5506    1.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9526   -0.4392    2.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6943   -1.1357    2.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2507   -2.0552    3.4304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2735   -1.7592    4.7579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657   -3.5302    3.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2045   -3.5144    1.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6084   -3.8850    0.7728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8700   -3.0277    2.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0383   -2.8107    1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871   -2.3113    1.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306   -2.0040    0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9656   -2.1669   -0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924   -1.5271    1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5284   -1.1323    0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7806   -0.6504    0.8828 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1458   -1.4187    2.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7658   -0.7028   -0.2380 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5236    0.1366   -1.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4047    0.8618   -1.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2307    0.3905   -2.5194 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2716    1.5001   -2.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8903   -0.7003   -3.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9639   -1.3843   -2.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1988   -1.1866   -2.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3629   -1.8060   -2.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2462   -0.7401   -1.7016 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6163    0.1677   -2.6402 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6101   -0.2547   -0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3589    0.8236    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4627    0.5213    1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0912    1.6160    1.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7283    2.9144    1.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3654    3.9961    2.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6339    3.1700    0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9921    2.1303    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4154    2.2068   -0.8718 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.9461    0.8478   -0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5719    2.9706   -1.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9528    4.0663   -0.8885 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2901    2.4751   -2.4599 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8252    4.2285   -4.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3864    2.5032   -4.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1357    2.9767   -4.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8647    1.4876   -2.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3796    0.1726   -3.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8354   -0.0841   -2.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3784   -0.9186   -1.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5032    2.5055   -0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0436   -0.2551   -0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2761    1.9805    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0544   -0.7478    0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8152    2.2699    2.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4374    1.0586    3.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0856    1.8419    2.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8556   -1.2464    0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1749    0.2869    3.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6469   -1.7052    1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8598   -0.3639    2.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9952   -1.8491    3.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2789   -2.5944    5.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0977   -4.0063    2.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6632   -4.0462    3.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4992   -2.8746    3.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339   -3.0426    0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5624   -2.1625    2.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122   -1.1446   -1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7306   -2.8588   -1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9335   -2.4791   -1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6844   -1.4245    2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4112   -1.2188   -0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6525    0.4481    1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4018   -2.2222    2.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0959   -1.9842    1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2391   -0.8014    3.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5253   -1.3797   -0.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5047    0.9247   -3.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9544    2.4086   -2.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2617    1.7236   -1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    1.1315   -2.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0816   -1.5052   -3.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2222   -0.3679   -4.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8438   -2.0292   -1.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3820   -0.5438   -3.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9620   -2.3761   -3.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0447   -2.4922   -1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2117   -1.3202   -1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6925    1.0961   -2.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5776    0.0967   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5572   -1.1043    0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7392   -0.4798    1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9370    1.3480    2.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1373    4.4640    1.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3054    4.1695    0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1352    2.3023   -0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0054    2.7729    0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8029    0.9638    0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3246    0.3191   -1.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1879    0.2234    0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5146    2.9297   -3.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(4E,6E,8E,10E,16E,18E,20E)-22-{[(4E)-1,7-dihydroxy-8-(4-hydroxyphenyl)-2-methyloct-4-en-1-ylidene]amino}-13-hydroxy-3-methoxy-2,4,9,19-tetramethyl-15-oxotricosa-4,6,8,10,16,18,20-heptaenoate	Generator
Thailandamide a	MeSH

Chemical Formula

C₄₃H₅₉NO₈

Average Mass

717.9440 Da

Monoisotopic Mass

717.42407 Da

IUPAC Name

(2S,3R,4E,6E,8E,10E,16E,18E,20E,22R)-13-hydroxy-22-[(2S,4E,7R)-7-hydroxy-8-(4-hydroxyphenyl)-2-methyloct-4-enamido]-3-methoxy-2,4,9,19-tetramethyl-15-oxotricosa-4,6,8,10,16,18,20-heptaenoic acid

Traditional Name

(2S,3R,4E,6E,8E,10E,16E,18E,20E,22R)-13-hydroxy-22-[(2S,4E,7R)-7-hydroxy-8-(4-hydroxyphenyl)-2-methyloct-4-enamido]-3-methoxy-2,4,9,19-tetramethyl-15-oxotricosa-4,6,8,10,16,18,20-heptaenoic acid

CAS Registry Number

Not Available

SMILES

COC(C(C)C(O)=O)C(\C)=C\C=C\C=C(/C)\C=C\CC(O)CC(=O)\C=C\C=C(/C)\C=C\C(C)NC(=O)C(C)C\C=C\CC(O)CC1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C43H59NO8/c1-30(14-8-9-17-32(3)41(52-7)35(6)43(50)51)15-12-20-39(47)29-40(48)21-13-16-31(2)22-23-34(5)44-42(49)33(4)18-10-11-19-38(46)28-36-24-26-37(45)27-25-36/h8-17,21-27,33-35,38-39,41,45-47H,18-20,28-29H2,1-7H3,(H,44,49)(H,50,51)/b9-8+,11-10+,15-12+,21-13+,23-22+,30-14+,31-16+,32-17+

InChI Key

OLQJTQUNKZJRHG-SIMXWEICSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Burkholderia thailandensis	NPAtlas	22517609

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Very long-chain fatty acids

Alternative Parents

Substituents

Very long-chain fatty acid
Hydroxyeicosapolyenoic acid
Eicosanoid
1-hydroxy-2-unsubstituted benzenoid
Amino fatty acid
B'-hydroxy-alpha,beta-unsaturated-ketone
Hydroxy fatty acid
Methyl-branched fatty acid
Phenol
Branched fatty acid
Fatty amide
Monocyclic benzene moiety
Beta-hydroxy ketone
Benzenoid
Unsaturated fatty acid
N-acyl-amine
Enone
Acryloyl-group
Alpha,beta-unsaturated ketone
Ketone
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Monocarboxylic acid or derivatives
Ether
Organonitrogen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Alcohol
Organic oxygen compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	6.46	ALOGPS
logP	7.02	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	4.53	ChemAxon
pKa (Strongest Basic)	-0.74	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.39 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	217.14 m³·mol⁻¹	ChemAxon
Polarizability	85.51 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA008975

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444121

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101837164

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Thailandamide (NP0010753)

MOL for NP0010753 (Thailandamide)

3D MOL for NP0010753 (Thailandamide)

3D SDF for NP0010753 (Thailandamide)

3D-SDF for NP0010753 (Thailandamide)

PDB for NP0010753 (Thailandamide)

3D PDB for NP0010753 (Thailandamide)

SMILES for NP0010753 (Thailandamide)

INCHI for NP0010753 (Thailandamide)

Structure for NP0010753 (Thailandamide)

3D Structure for NP0010753 (Thailandamide)