NP-MRD: Showing NP-Card for 58-amino-13,15,29,33,35,39,41,43,47,49,53,55-dodecahydroxy-2,12,14,30-tetramethyl-31-oxooctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid (NP0242980)

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Record Information

Version

2.0

Created at

2022-09-07 03:26:10 UTC

Updated at

2022-09-07 03:26:10 UTC

NP-MRD ID

NP0242980

Secondary Accession Numbers

None

Natural Product Identification

Common Name

58-amino-13,15,29,33,35,39,41,43,47,49,53,55-dodecahydroxy-2,12,14,30-tetramethyl-31-oxooctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid

Description

58-Amino-13,15,29,33,35,39,41,43,47,49,53,55-dodecahydroxy-2,12,14,30-tetramethyl-31-oxooctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic 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. 58-amino-13,15,29,33,35,39,41,43,47,49,53,55-dodecahydroxy-2,12,14,30-tetramethyl-31-oxooctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid is found in Kitasatospora mediocidica. 58-Amino-13,15,29,33,35,39,41,43,47,49,53,55-dodecahydroxy-2,12,14,30-tetramethyl-31-oxooctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241503082D          

 78 77  0  0  0  0            999 V2000
   -8.4335    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4335    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1480    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8624    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5769    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2914    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0059    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7203    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4348    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1493    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8637    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5782    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5782    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2927    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0072    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2927    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7190    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7190    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0046    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0046    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2901    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2901    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5756    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8612    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1467    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7151    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7151    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4296    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1440    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8585    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5730    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5730    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2874    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0019    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0019    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7164    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4309    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1453    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1453    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4309    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8598    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8598    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1453    5.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5743    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5743    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2887    6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2887    7.0934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 21  1  4  0  0  0
 23 24  2  0  0  0  0
 25 24  1  4  0  0  0
 25 26  2  0  0  0  0
 27 26  1  4  0  0  0
 27 28  2  0  0  0  0
 29 28  1  4  0  0  0
 29 30  2  0  0  0  0
 31 30  1  4  0  0  0
 31 32  2  0  0  0  0
 33 32  1  4  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 48 46  1  4  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 59 57  1  4  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 67 65  1  4  0  0  0
 67 68  2  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 73 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
M  END

     RDKit          3D

175174  0  0  0  0  0  0  0  0999 V2000
    7.2963    3.9271    7.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1520    4.3924    6.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3073    3.6199    6.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2591    2.1977    5.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    1.4943    5.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3624    2.2768    4.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729    1.7380    3.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4758    2.8177    3.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638    2.5418    3.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8298    3.7161    3.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4193    4.8537    2.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3519    6.0252    2.7245 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0631    6.9500    3.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050    6.4129    1.3612 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6900    5.2882    0.5868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6482    7.3852    0.5892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7735    8.8373    0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9125    7.1318    0.4845 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4499    7.3086    1.8270 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1402    5.8733   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0549    4.9063   -0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6714    3.7279   -0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227    2.5257   -1.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987    2.2768   -1.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929    1.0527   -2.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354    0.2510   -2.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0236   -0.8896   -2.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6941   -2.0853   -3.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1476   -2.9430   -4.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263   -4.1964   -4.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0346   -4.8282   -5.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4042   -4.2095   -5.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -3.6688   -6.5596 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8307   -4.5860   -7.5874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5061   -2.2546   -6.9063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9646   -2.0988   -8.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3063   -1.2077   -6.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0770   -0.5292   -6.9476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3652   -0.8002   -4.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4883    0.2131   -4.5166 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7111   -0.3367   -4.8669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4381    0.8060   -3.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5526   -0.0671   -1.9720 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5291   -1.0488   -1.8728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6337    0.7385   -0.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8235    0.5678    0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9424    1.3962    1.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2338    0.8092    2.8362 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3791    2.0636    3.6934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2769    0.0589    3.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5543   -1.1832    3.3622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7400   -1.3297    4.5924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2192   -2.4837    3.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2219   -2.8790    2.2833 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3513   -2.0811    2.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5899   -3.1928    0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7691   -4.3204    0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0277   -4.4762   -1.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1179   -5.6909   -1.0470 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3904   -5.8374   -2.1650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3975   -5.8753    0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4043   -7.0043    0.2200 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0668   -8.1704   -0.1269 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8665   -6.7015   -0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0661   -6.3989   -0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0609   -6.1662   -1.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6597   -4.7826   -1.2289 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2238   -4.7549    0.0691 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9039   -4.7635   -2.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241503082D          

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   10.8572    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7151    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7151    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4296    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1440    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8585    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5730    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5730    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2874    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0019    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0019    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7164    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4309    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1453    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1453    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4309    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8598    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8598    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1453    5.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5743    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5743    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2887    6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2887    7.0934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 21  1  4  0  0  0
 23 24  2  0  0  0  0
 25 24  1  4  0  0  0
 25 26  2  0  0  0  0
 27 26  1  4  0  0  0
 27 28  2  0  0  0  0
 29 28  1  4  0  0  0
 29 30  2  0  0  0  0
 31 30  1  4  0  0  0
 31 32  2  0  0  0  0
 33 32  1  4  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 48 46  1  4  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 59 57  1  4  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 67 65  1  4  0  0  0
 67 68  2  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 73 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0242980

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C=CCCC=CC=CC=C(C)C(O)=O)C(O)C(C)C(O)C=CC=CC=CC=CC=CC=CCC(O)C(C)C(=O)CC(O)CC(O)C=CCC(O)CC(O)CC(O)C=CCC(O)CC(O)C=CCC(O)CC(O)CCCN

> <INCHI_IDENTIFIER>
InChI=1S/C62H97NO15/c1-45(27-19-15-11-10-12-16-20-28-46(2)62(77)78)61(76)48(4)59(74)37-22-18-14-9-7-5-6-8-13-17-21-36-58(73)47(3)60(75)44-57(72)43-54(69)34-25-33-53(68)42-56(71)41-52(67)32-24-31-50(65)39-49(64)29-23-30-51(66)40-55(70)35-26-38-63/h5-10,12-14,16-25,27-29,32,34,37,45,47-59,61,64-74,76H,11,15,26,30-31,33,35-36,38-44,63H2,1-4H3,(H,77,78)

> <INCHI_KEY>
NVVJCDZZKMPNHL-UHFFFAOYSA-N

> <FORMULA>
C62H97NO15

> <MOLECULAR_WEIGHT>
1096.45

> <EXACT_MASS>
1095.685821427

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
175

> <JCHEM_AVERAGE_POLARIZABILITY>
132.1207187498174

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
58-amino-13,15,29,33,35,39,41,43,47,49,53,55-dodecahydroxy-2,12,14,30-tetramethyl-31-oxooctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
1.237084582388843

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.908233893470616

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.649123659570634

> <JCHEM_PKA_STRONGEST_BASIC>
9.902605501734364

> <JCHEM_POLAR_SURFACE_AREA>
323.15

> <JCHEM_REFRACTIVITY>
325.71369999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
58-amino-13,15,29,33,35,39,41,43,47,49,53,55-dodecahydroxy-2,12,14,30-tetramethyl-31-oxooctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0     -15.743   6.311   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -15.743   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -17.076   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -18.410   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -19.744   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -21.077   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -22.411   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -23.745   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -25.078   4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -26.412   4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -27.746   4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -29.079   4.771   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -29.079   6.311   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -30.413   4.001   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -31.747   4.771   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0     -30.413   2.461   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0     -14.409   4.001   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0     -14.409   2.461   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0     -13.075   4.771   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -13.075   6.311   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -11.742   4.001   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -11.742   2.461   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -10.408   4.771   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.074   4.001   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.740   4.771   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.407   4.001   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.073   4.771   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.739   4.001   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.406   4.771   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.072   4.001   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.262   4.771   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.595   4.001   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.929   4.771   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.263   4.001   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.930   2.461   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.264   6.311   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       9.597   2.461   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      12.265   2.461   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      14.932   2.461   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      17.599   4.001   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      18.933   4.771   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      20.267   4.001   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      20.267   2.461   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      21.600   4.771   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      22.934   4.001   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      22.934   2.461   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      24.268   4.771   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      25.602   4.001   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      25.602   2.461   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      26.935   4.771   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      28.269   4.001   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      29.603   4.771   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      30.936   4.001   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      30.936   2.461   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      32.270   4.771   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      33.604   4.001   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      33.604   2.461   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      34.937   4.771   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      36.271   4.001   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      37.605   4.771   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      37.605   6.311   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      36.271   7.081   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      38.938   7.081   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      38.938   8.621   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      37.605   9.391   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      40.272   9.391   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      40.272  10.931   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      41.606  11.701   0.000  0.00  0.00           C+0
HETATM   78  N   UNK     0      41.606  13.241   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    2   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   73                                                       
CONECT   73   72   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  154    0
END

View in JSmol

Synonyms

Value	Source
58-Amino-13,15,29,33,35,39,41,43,47,49,53,55-dodecahydroxy-2,12,14,30-tetramethyl-31-oxooctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoate	Generator

Chemical Formula

C₆₂H₉₇NO₁₅

Average Mass

1096.4500 Da

Monoisotopic Mass

1095.68582 Da

IUPAC Name

58-amino-13,15,29,33,35,39,41,43,47,49,53,55-dodecahydroxy-2,12,14,30-tetramethyl-31-oxooctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid

Traditional Name

58-amino-13,15,29,33,35,39,41,43,47,49,53,55-dodecahydroxy-2,12,14,30-tetramethyl-31-oxooctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid

CAS Registry Number

Not Available

SMILES

CC(C=CCCC=CC=CC=C(C)C(O)=O)C(O)C(C)C(O)C=CC=CC=CC=CC=CC=CCC(O)C(C)C(=O)CC(O)CC(O)C=CCC(O)CC(O)CC(O)C=CCC(O)CC(O)C=CCC(O)CC(O)CCCN

InChI Identifier

InChI=1S/C62H97NO15/c1-45(27-19-15-11-10-12-16-20-28-46(2)62(77)78)61(76)48(4)59(74)37-22-18-14-9-7-5-6-8-13-17-21-36-58(73)47(3)60(75)44-57(72)43-54(69)34-25-33-53(68)42-56(71)41-52(67)32-24-31-50(65)39-49(64)29-23-30-51(66)40-55(70)35-26-38-63/h5-10,12-14,16-25,27-29,32,34,37,45,47-59,61,64-74,76H,11,15,26,30-31,33,35-36,38-44,63H2,1-4H3,(H,77,78)

InChI Key

NVVJCDZZKMPNHL-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Kitasatospora mediocidica	LOTUS Database	35616633

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
Amino fatty acid
Branched fatty acid
Hydroxy fatty acid
Methyl-branched fatty acid
Beta-hydroxy ketone
Unsaturated fatty acid
Amino acid
Secondary alcohol
Amino acid or derivatives
Ketone
Polyol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Primary aliphatic amine
Organic oxide
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic oxygen compound
Alcohol
Organic nitrogen compound
Primary amine
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	0.56	ALOGPS
logP	1.24	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.65	ChemAxon
pKa (Strongest Basic)	9.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	323.15 Å²	ChemAxon
Rotatable Bond Count	44	ChemAxon
Refractivity	325.71 m³·mol⁻¹	ChemAxon
Polarizability	132.12 Å³	ChemAxon
Number of Rings	0	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 58-amino-13,15,29,33,35,39,41,43,47,49,53,55-dodecahydroxy-2,12,14,30-tetramethyl-31-oxooctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid (NP0242980)

MOL for NP0242980 (58-amino-13,15,29,33,35,39,41,43,47,49,53,55-dodecahydroxy-2,12,14,30-tetramethyl-31-oxooctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid)

3D MOL for NP0242980 (58-amino-13,15,29,33,35,39,41,43,47,49,53,55-dodecahydroxy-2,12,14,30-tetramethyl-31-oxooctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid)

3D SDF for NP0242980 (58-amino-13,15,29,33,35,39,41,43,47,49,53,55-dodecahydroxy-2,12,14,30-tetramethyl-31-oxooctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid)

3D-SDF for NP0242980 (58-amino-13,15,29,33,35,39,41,43,47,49,53,55-dodecahydroxy-2,12,14,30-tetramethyl-31-oxooctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid)

PDB for NP0242980 (58-amino-13,15,29,33,35,39,41,43,47,49,53,55-dodecahydroxy-2,12,14,30-tetramethyl-31-oxooctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid)

3D PDB for NP0242980 (58-amino-13,15,29,33,35,39,41,43,47,49,53,55-dodecahydroxy-2,12,14,30-tetramethyl-31-oxooctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid)

SMILES for NP0242980 (58-amino-13,15,29,33,35,39,41,43,47,49,53,55-dodecahydroxy-2,12,14,30-tetramethyl-31-oxooctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid)

INCHI for NP0242980 (58-amino-13,15,29,33,35,39,41,43,47,49,53,55-dodecahydroxy-2,12,14,30-tetramethyl-31-oxooctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid)

Structure for NP0242980 (58-amino-13,15,29,33,35,39,41,43,47,49,53,55-dodecahydroxy-2,12,14,30-tetramethyl-31-oxooctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid)

3D Structure for NP0242980 (58-amino-13,15,29,33,35,39,41,43,47,49,53,55-dodecahydroxy-2,12,14,30-tetramethyl-31-oxooctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid)