NP-MRD: Showing NP-Card for Kijimicin (NP0011619)

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Record Information

Version

2.0

Created at

2021-01-05 21:15:04 UTC

Updated at

2021-07-15 17:09:27 UTC

NP-MRD ID

NP0011619

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kijimicin

Provided By

NPAtlas

Description

(2S,3S,4S)-4-[(2S,5S,7S,8S,9R,10R)-2-[(2S,5R)-5-[(2R,2'R,3'R,4R,5R,5'S)-2'-hydroxy-5'-[(1R)-1-hydroxypropyl]-3',4,5'-trimethyl-[2,2'-bioxolane]-5-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]Decan-7-yl]-3-methoxy-2-methylpentanoic acid belongs to the class of organic compounds known as heterocyclic fatty acids. These are fatty acids containing a heterocyclic attached to the acyl chain. Kijimicin is found in Actinomadura. Kijimicin was first documented in 1990 (PMID: 2351616). Based on a literature review very few articles have been published on (2S,3S,4S)-4-[(2S,5S,7S,8S,9R,10R)-2-[(2S,5R)-5-[(2R,2'R,3'R,4R,5R,5'S)-2'-hydroxy-5'-[(1R)-1-hydroxypropyl]-3',4,5'-trimethyl-[2,2'-bioxolane]-5-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]Decan-7-yl]-3-methoxy-2-methylpentanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121553D          

112116  0  0  0  0            999 V2000
   -6.9818    4.4820    1.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8137    2.9552    1.3712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5189    2.4685    0.1284 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8873    3.0772   -0.9541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5328    0.9865   -0.0198 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1935    0.6411   -1.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1567    0.2650    1.1398 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1108   -0.7812    1.4918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8584   -2.0771    1.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2639   -0.8182    0.2629 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8711   -1.5743   -0.7467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8668   -1.3165    0.4716 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1348   -1.1677   -0.8428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8390   -0.5245   -0.4858 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6540    0.8504   -1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8806   -0.4194    1.0062 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8124   -1.3135    1.5951 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8139   -1.1930    3.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0215   -2.7520    1.2242 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6355   -3.2079    0.8261 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2423   -1.9872    0.9628 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1182   -1.8264   -0.2917 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9939   -3.0236   -0.3967 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3733   -2.4022   -0.3959 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1674   -0.9629   -0.6875 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8665   -0.6917   -0.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0385   -0.2055    0.1129 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3603   -0.5370   -0.0667 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1738    0.3009    0.8952 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6406   -0.0324    0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8684    1.7639    0.8446 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0958    2.3751   -0.3658 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860    2.9112   -0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359    2.5568    1.9983 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0175    4.0169    1.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8889    2.5519    2.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4593    2.1432    3.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7000    2.9867    1.0854 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8336   -0.5212   -1.4663 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5953   -1.7855   -1.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7697   -0.3206   -2.5006 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0149   -1.0834   -3.6573 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3219   -0.3190   -4.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3705   -0.5127   -2.0857 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6255   -1.3639   -3.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6064   -0.9024    1.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1500   -0.6699    1.4364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2065    0.5305   -0.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0741    4.6687    1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7835    4.8706    2.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3535    4.9403    0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7293    2.7772    1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3172    2.6099    2.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5477    2.9026    0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6781    2.3839   -1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7774   -0.3001   -1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9070    1.4247   -1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4011    0.5400   -2.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3390    0.8693    2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0951   -0.2298    0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5577   -0.5249    2.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0035   -2.6459    0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8690   -1.8348    2.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3630   -2.7144    2.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3521   -2.3843   -0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9713   -2.4009    0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0573   -2.1015   -1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6772   -0.4484   -1.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0055   -1.1745   -0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9996    0.8615   -1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307    1.4724   -0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6216    1.3470   -1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6148    0.6275    1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4925   -2.1542    3.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650   -1.0382    3.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1580   -0.3859    3.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4138   -3.3120    2.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6714   -2.9181    0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471   -4.0171    1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6058   -3.5796   -0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8944   -2.0269    1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828   -1.8787   -1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8033   -3.6597   -1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8732   -3.7290    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7245   -2.4886    0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0684   -2.9434   -1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4944   -1.5945    0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8887   -0.0750    1.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1427    0.5631   -0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1268   -0.1032    1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6679   -1.0939    0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7359    1.8663    0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2461    3.3915   -1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    2.2194   -1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5319    3.7699   -0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9321    2.2537    2.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5156    4.5651    2.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4466    4.4413    0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9400    4.1668    1.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5400    2.4434    0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6103    0.2999   -1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651   -1.6261   -2.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2080   -2.2678   -2.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4364   -2.5990   -1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8929    0.7421   -2.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2569    0.2530   -4.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926    0.4486   -5.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6381   -0.9520   -5.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    0.4910   -2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8709   -2.4238   -3.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693   -1.0269   -4.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5443   -1.1278   -3.0751 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
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 28 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 21 46  1  0  0  0  0
 16 47  1  0  0  0  0
 10 48  1  0  0  0  0
 48  5  1  0  0  0  0
 47 12  1  0  0  0  0
 46 17  1  0  0  0  0
 26 22  1  0  0  0  0
 44 25  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  2 52  1  0  0  0  0
  2 53  1  0  0  0  0
  3 54  1  1  0  0  0
  4 55  1  0  0  0  0
  6 56  1  0  0  0  0
  6 57  1  0  0  0  0
  6 58  1  0  0  0  0
  7 59  1  0  0  0  0
  7 60  1  0  0  0  0
  8 61  1  1  0  0  0
  9 62  1  0  0  0  0
  9 63  1  0  0  0  0
  9 64  1  0  0  0  0
 11 65  1  0  0  0  0
 12 66  1  1  0  0  0
 13 67  1  0  0  0  0
 13 68  1  0  0  0  0
 14 69  1  1  0  0  0
 15 70  1  0  0  0  0
 15 71  1  0  0  0  0
 15 72  1  0  0  0  0
 16 73  1  6  0  0  0
 18 74  1  0  0  0  0
 18 75  1  0  0  0  0
 18 76  1  0  0  0  0
 19 77  1  0  0  0  0
 19 78  1  0  0  0  0
 20 79  1  0  0  0  0
 20 80  1  0  0  0  0
 21 81  1  1  0  0  0
 22 82  1  6  0  0  0
 23 83  1  0  0  0  0
 23 84  1  0  0  0  0
 24 85  1  0  0  0  0
 24 86  1  0  0  0  0
 28 87  1  1  0  0  0
 29 88  1  1  0  0  0
 30 89  1  0  0  0  0
 30 90  1  0  0  0  0
 30 91  1  0  0  0  0
 31 92  1  1  0  0  0
 33 93  1  0  0  0  0
 33 94  1  0  0  0  0
 33 95  1  0  0  0  0
 34 96  1  1  0  0  0
 35 97  1  0  0  0  0
 35 98  1  0  0  0  0
 35 99  1  0  0  0  0
 38100  1  0  0  0  0
 39101  1  1  0  0  0
 40102  1  0  0  0  0
 40103  1  0  0  0  0
 40104  1  0  0  0  0
 41105  1  6  0  0  0
 43106  1  0  0  0  0
 43107  1  0  0  0  0
 43108  1  0  0  0  0
 44109  1  1  0  0  0
 45110  1  0  0  0  0
 45111  1  0  0  0  0
 45112  1  0  0  0  0
M  END

     RDKit          3D

112116  0  0  0  0  0  0  0  0999 V2000
   -6.9818    4.4820    1.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8137    2.9552    1.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5189    2.4685    0.1284 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8873    3.0772   -0.9541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5328    0.9865   -0.0198 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1935    0.6411   -1.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1567    0.2650    1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1108   -0.7812    1.4918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8584   -2.0771    1.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2639   -0.8182    0.2629 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8711   -1.5743   -0.7467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8668   -1.3165    0.4716 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1348   -1.1677   -0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8390   -0.5245   -0.4858 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6540    0.8504   -1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8806   -0.4194    1.0062 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8124   -1.3135    1.5951 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8139   -1.1930    3.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0215   -2.7520    1.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355   -3.2079    0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423   -1.9872    0.9628 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012121553D          

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    1.5443   -1.1278   -3.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0011619

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])O[C@@]2(O[C@@]([H])(C([H])([H])C2([H])[H])[C@@]2([H])O[C@](C([H])([H])[H])(C([H])([H])C2([H])[H])[C@]2([H])O[C@]([H])(C([H])([H])[C@@]2([H])C([H])([H])[H])[C@]2(O[H])O[C@@](C([H])([H])[H])(C([H])([H])[C@@]2([H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@]1([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H64O11/c1-12-27(38)35(9)18-20(3)37(41,48-35)28-17-19(2)32(44-28)34(8)15-13-25(45-34)26-14-16-36(46-26)24(7)31(43-11)22(5)30(47-36)21(4)29(42-10)23(6)33(39)40/h19-32,38,41H,12-18H2,1-11H3,(H,39,40)/t19-,20-,21+,22-,23+,24-,25+,26+,27-,28-,29+,30-,31-,32-,34-,35+,36-,37-/m1/s1

> <INCHI_KEY>
DQQFPJYHEYSNAS-PISFWFNFSA-N

> <FORMULA>
C37H64O11

> <MOLECULAR_WEIGHT>
684.908

> <EXACT_MASS>
684.444862881

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
76.65188257674978

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S)-4-[(2S,5S,7S,8S,9R,10R)-2-[(2R,2'R,3'R,5S,5'R)-5'-[(2R,3R,5S)-2-hydroxy-5-[(1R)-1-hydroxypropyl]-3,5-dimethyloxolan-2-yl]-2,3'-dimethyl-[2,2'-bioxolane]-5-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
5.440579114

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.937358081484945

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.423386046286682

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2338451831764425

> <JCHEM_POLAR_SURFACE_AREA>
142.37

> <JCHEM_REFRACTIVITY>
177.10040000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S)-4-[(2S,5S,7S,8S,9R,10R)-2-[(2R,2'R,3'R,5S,5'R)-5'-[(2R,3R,5S)-2-hydroxy-5-[(1R)-1-hydroxypropyl]-3,5-dimethyloxolan-2-yl]-2,3'-dimethyl-[2,2'-bioxolane]-5-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

112116  0  0  0  0  0  0  0  0999 V2000
   -6.9818    4.4820    1.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8137    2.9552    1.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1935    0.6411   -1.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1567    0.2650    1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1108   -0.7812    1.4918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8584   -2.0771    1.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2639   -0.8182    0.2629 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8711   -1.5743   -0.7467 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1348   -1.1677   -0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8390   -0.5245   -0.4858 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6540    0.8504   -1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8806   -0.4194    1.0062 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8124   -1.3135    1.5951 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.2423   -1.9872    0.9628 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1182   -1.8264   -0.2917 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9939   -3.0236   -0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3733   -2.4022   -0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8684    1.7639    0.8446 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0958    2.3751   -0.3658 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860    2.9112   -0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359    2.5568    1.9983 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0175    4.0169    1.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8889    2.5519    2.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4593    2.1432    3.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8336   -0.5212   -1.4663 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5953   -1.7855   -1.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7697   -0.3206   -2.5006 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0149   -1.0834   -3.6573 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3219   -0.3190   -4.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3705   -0.5127   -2.0857 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6255   -1.3639   -3.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6064   -0.9024    1.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1500   -0.6699    1.4364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2065    0.5305   -0.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0741    4.6687    1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7835    4.8706    2.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3535    4.9403    0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7293    2.7772    1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3172    2.6099    2.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6781    2.3839   -1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7774   -0.3001   -1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9070    1.4247   -1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4011    0.5400   -2.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3390    0.8693    2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0951   -0.2298    0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5577   -0.5249    2.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0035   -2.6459    0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8690   -1.8348    2.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3630   -2.7144    2.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3521   -2.3843   -0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9713   -2.4009    0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0573   -2.1015   -1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6772   -0.4484   -1.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0055   -1.1745   -0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9996    0.8615   -1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307    1.4724   -0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6148    0.6275    1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8650   -1.0382    3.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1580   -0.3859    3.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4138   -3.3120    2.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6714   -2.9181    0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471   -4.0171    1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6058   -3.5796   -0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8944   -2.0269    1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828   -1.8787   -1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8033   -3.6597   -1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8732   -3.7290    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7245   -2.4886    0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0684   -2.9434   -1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4944   -1.5945    0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8887   -0.0750    1.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1427    0.5631   -0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1268   -0.1032    1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6679   -1.0939    0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7359    1.8663    0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2461    3.3915   -1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    2.2194   -1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5319    3.7699   -0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9321    2.2537    2.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5156    4.5651    2.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4466    4.4413    0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9400    4.1668    1.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5400    2.4434    0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6103    0.2999   -1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651   -1.6261   -2.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2080   -2.2678   -2.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4364   -2.5990   -1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8929    0.7421   -2.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2569    0.2530   -4.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926    0.4486   -5.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6381   -0.9520   -5.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    0.4910   -2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8709   -2.4238   -3.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693   -1.0269   -4.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5443   -1.1278   -3.0751 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
  3  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 36 38  1  0
 28 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  1  0
 44 45  1  0
 21 46  1  0
 16 47  1  0
 10 48  1  0
 48  5  1  0
 47 12  1  0
 46 17  1  0
 26 22  1  0
 44 25  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  1
  4 55  1  0
  6 56  1  0
  6 57  1  0
  6 58  1  0
  7 59  1  0
  7 60  1  0
  8 61  1  1
  9 62  1  0
  9 63  1  0
  9 64  1  0
 11 65  1  0
 12 66  1  1
 13 67  1  0
 13 68  1  0
 14 69  1  1
 15 70  1  0
 15 71  1  0
 15 72  1  0
 16 73  1  6
 18 74  1  0
 18 75  1  0
 18 76  1  0
 19 77  1  0
 19 78  1  0
 20 79  1  0
 20 80  1  0
 21 81  1  1
 22 82  1  6
 23 83  1  0
 23 84  1  0
 24 85  1  0
 24 86  1  0
 28 87  1  1
 29 88  1  1
 30 89  1  0
 30 90  1  0
 30 91  1  0
 31 92  1  1
 33 93  1  0
 33 94  1  0
 33 95  1  0
 34 96  1  1
 35 97  1  0
 35 98  1  0
 35 99  1  0
 38100  1  0
 39101  1  1
 40102  1  0
 40103  1  0
 40104  1  0
 41105  1  6
 43106  1  0
 43107  1  0
 43108  1  0
 44109  1  1
 45110  1  0
 45111  1  0
 45112  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -6.982   4.482   1.372  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.814   2.955   1.371  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.519   2.469   0.128  0.00  0.00           C+0
HETATM    4  O   UNK     0      -6.887   3.077  -0.954  0.00  0.00           O+0
HETATM    5  C   UNK     0      -7.533   0.987  -0.020  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.194   0.641  -1.334  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.157   0.265   1.140  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.111  -0.781   1.492  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.858  -2.077   1.726  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.264  -0.818   0.263  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.871  -1.574  -0.747  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.867  -1.317   0.472  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.135  -1.168  -0.843  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.839  -0.525  -0.486  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.654   0.850  -1.084  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.881  -0.419   1.006  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.812  -1.313   1.595  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.814  -1.193   3.096  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.022  -2.752   1.224  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.636  -3.208   0.826  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.242  -1.987   0.963  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.118  -1.826  -0.292  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.994  -3.024  -0.397  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.373  -2.402  -0.396  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.167  -0.963  -0.688  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.867  -0.692  -0.252  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.038  -0.206   0.113  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.360  -0.537  -0.067  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.174   0.301   0.895  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.641  -0.032   0.729  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.868   1.764   0.845  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.096   2.375  -0.366  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.986   2.911  -0.973  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.436   2.557   1.998  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.018   4.017   1.780  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.889   2.552   2.113  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.459   2.143   3.176  0.00  0.00           O+0
HETATM   38  O   UNK     0       8.700   2.987   1.085  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.834  -0.521  -1.466  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.595  -1.786  -1.816  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.770  -0.321  -2.501  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.015  -1.083  -3.657  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.322  -0.319  -4.764  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.370  -0.513  -2.086  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.626  -1.364  -3.099  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.606  -0.902   1.036  0.00  0.00           O+0
HETATM   47  O   UNK     0      -4.150  -0.670   1.436  0.00  0.00           O+0
HETATM   48  O   UNK     0      -6.207   0.531  -0.091  0.00  0.00           O+0
HETATM   49  H   UNK     0      -8.074   4.669   1.182  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.784   4.871   2.394  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.354   4.940   0.604  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.729   2.777   1.361  0.00  0.00           H+0
HETATM   53  H   UNK     0      -7.317   2.610   2.297  0.00  0.00           H+0
HETATM   54  H   UNK     0      -8.548   2.903   0.166  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.678   2.384  -1.629  0.00  0.00           H+0
HETATM   56  H   UNK     0      -8.777  -0.300  -1.274  0.00  0.00           H+0
HETATM   57  H   UNK     0      -8.907   1.425  -1.662  0.00  0.00           H+0
HETATM   58  H   UNK     0      -7.401   0.540  -2.100  0.00  0.00           H+0
HETATM   59  H   UNK     0      -8.339   0.869   2.024  0.00  0.00           H+0
HETATM   60  H   UNK     0      -9.095  -0.230   0.774  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.558  -0.525   2.400  0.00  0.00           H+0
HETATM   62  H   UNK     0      -8.004  -2.646   0.794  0.00  0.00           H+0
HETATM   63  H   UNK     0      -8.869  -1.835   2.131  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.363  -2.714   2.485  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.352  -2.384  -0.963  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.971  -2.401   0.772  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.057  -2.102  -1.411  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.677  -0.448  -1.525  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.006  -1.175  -0.816  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.000   0.862  -1.963  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.131   1.472  -0.300  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.622   1.347  -1.252  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.615   0.628   1.323  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.492  -2.154   3.558  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.865  -1.038   3.445  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.158  -0.386   3.430  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.414  -3.312   2.099  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.671  -2.918   0.366  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.347  -4.017   1.540  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.606  -3.580  -0.240  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.894  -2.027   1.859  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.383  -1.879  -1.128  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.803  -3.660  -1.288  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.873  -3.729   0.474  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.724  -2.489   0.675  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.068  -2.943  -1.026  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.494  -1.595   0.315  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.889  -0.075   1.923  0.00  0.00           H+0
HETATM   89  H   UNK     0       8.143   0.563  -0.035  0.00  0.00           H+0
HETATM   90  H   UNK     0       8.127  -0.103   1.703  0.00  0.00           H+0
HETATM   91  H   UNK     0       7.668  -1.094   0.329  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.736   1.866   0.996  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.246   3.392  -1.958  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.150   2.219  -1.140  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.532   3.770  -0.395  0.00  0.00           H+0
HETATM   96  H   UNK     0       5.932   2.254   2.938  0.00  0.00           H+0
HETATM   97  H   UNK     0       6.516   4.565   2.635  0.00  0.00           H+0
HETATM   98  H   UNK     0       6.447   4.441   0.874  0.00  0.00           H+0
HETATM   99  H   UNK     0       4.940   4.167   1.932  0.00  0.00           H+0
HETATM  100  H   UNK     0       9.540   2.443   0.892  0.00  0.00           H+0
HETATM  101  H   UNK     0       6.610   0.300  -1.528  0.00  0.00           H+0
HETATM  102  H   UNK     0       7.665  -1.626  -2.005  0.00  0.00           H+0
HETATM  103  H   UNK     0       6.208  -2.268  -2.761  0.00  0.00           H+0
HETATM  104  H   UNK     0       6.436  -2.599  -1.049  0.00  0.00           H+0
HETATM  105  H   UNK     0       4.893   0.742  -2.870  0.00  0.00           H+0
HETATM  106  H   UNK     0       6.257   0.253  -4.481  0.00  0.00           H+0
HETATM  107  H   UNK     0       4.593   0.449  -5.033  0.00  0.00           H+0
HETATM  108  H   UNK     0       5.638  -0.952  -5.617  0.00  0.00           H+0
HETATM  109  H   UNK     0       2.842   0.491  -2.155  0.00  0.00           H+0
HETATM  110  H   UNK     0       2.871  -2.424  -3.035  0.00  0.00           H+0
HETATM  111  H   UNK     0       2.969  -1.027  -4.105  0.00  0.00           H+0
HETATM  112  H   UNK     0       1.544  -1.128  -3.075  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    1    3   52   53                                             
CONECT    3    2    4    5   54                                             
CONECT    4    3   55                                                       
CONECT    5    3    6    7   48                                             
CONECT    6    5   56   57   58                                             
CONECT    7    5    8   59   60                                             
CONECT    8    7    9   10   61                                             
CONECT    9    8   62   63   64                                             
CONECT   10    8   11   12   48                                             
CONECT   11   10   65                                                       
CONECT   12   10   13   47   66                                             
CONECT   13   12   14   67   68                                             
CONECT   14   13   15   16   69                                             
CONECT   15   14   70   71   72                                             
CONECT   16   14   17   47   73                                             
CONECT   17   16   18   19   46                                             
CONECT   18   17   74   75   76                                             
CONECT   19   17   20   77   78                                             
CONECT   20   19   21   79   80                                             
CONECT   21   20   22   46   81                                             
CONECT   22   21   23   26   82                                             
CONECT   23   22   24   83   84                                             
CONECT   24   23   25   85   86                                             
CONECT   25   24   26   27   44                                             
CONECT   26   25   22                                                       
CONECT   27   25   28                                                       
CONECT   28   27   29   39   87                                             
CONECT   29   28   30   31   88                                             
CONECT   30   29   89   90   91                                             
CONECT   31   29   32   34   92                                             
CONECT   32   31   33                                                       
CONECT   33   32   93   94   95                                             
CONECT   34   31   35   36   96                                             
CONECT   35   34   97   98   99                                             
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36  100                                                       
CONECT   39   28   40   41  101                                             
CONECT   40   39  102  103  104                                             
CONECT   41   39   42   44  105                                             
CONECT   42   41   43                                                       
CONECT   43   42  106  107  108                                             
CONECT   44   41   45   25  109                                             
CONECT   45   44  110  111  112                                             
CONECT   46   21   17                                                       
CONECT   47   16   12                                                       
CONECT   48   10    5                                                       
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    2                                                            
CONECT   53    2                                                            
CONECT   54    3                                                            
CONECT   55    4                                                            
CONECT   56    6                                                            
CONECT   57    6                                                            
CONECT   58    6                                                            
CONECT   59    7                                                            
CONECT   60    7                                                            
CONECT   61    8                                                            
CONECT   62    9                                                            
CONECT   63    9                                                            
CONECT   64    9                                                            
CONECT   65   11                                                            
CONECT   66   12                                                            
CONECT   67   13                                                            
CONECT   68   13                                                            
CONECT   69   14                                                            
CONECT   70   15                                                            
CONECT   71   15                                                            
CONECT   72   15                                                            
CONECT   73   16                                                            
CONECT   74   18                                                            
CONECT   75   18                                                            
CONECT   76   18                                                            
CONECT   77   19                                                            
CONECT   78   19                                                            
CONECT   79   20                                                            
CONECT   80   20                                                            
CONECT   81   21                                                            
CONECT   82   22                                                            
CONECT   83   23                                                            
CONECT   84   23                                                            
CONECT   85   24                                                            
CONECT   86   24                                                            
CONECT   87   28                                                            
CONECT   88   29                                                            
CONECT   89   30                                                            
CONECT   90   30                                                            
CONECT   91   30                                                            
CONECT   92   31                                                            
CONECT   93   33                                                            
CONECT   94   33                                                            
CONECT   95   33                                                            
CONECT   96   34                                                            
CONECT   97   35                                                            
CONECT   98   35                                                            
CONECT   99   35                                                            
CONECT  100   38                                                            
CONECT  101   39                                                            
CONECT  102   40                                                            
CONECT  103   40                                                            
CONECT  104   40                                                            
CONECT  105   41                                                            
CONECT  106   43                                                            
CONECT  107   43                                                            
CONECT  108   43                                                            
CONECT  109   44                                                            
CONECT  110   45                                                            
CONECT  111   45                                                            
CONECT  112   45                                                            
MASTER        0    0    0    0    0    0    0    0  112    0  232    0
END

RDKit          3D

112116  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,3S,4S)-4-[(2S,5S,7S,8S,9R,10R)-2-[(2S,5R)-5-[(2R,2'r,3'r,4R,5R,5's)-2'-Hydroxy-5'-[(1R)-1-hydroxypropyl]-3',4,5'-trimethyl-[2,2'-bioxolane]-5-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoate	Generator
Kijimycin	MeSH

Chemical Formula

C₃₇H₆₄O₁₁

Average Mass

684.9080 Da

Monoisotopic Mass

684.44486 Da

IUPAC Name

(2S,3S,4S)-4-[(2S,5S,7S,8S,9R,10R)-2-[(2R,2'R,3'R,5S,5'R)-5'-[(2R,3R,5S)-2-hydroxy-5-[(1R)-1-hydroxypropyl]-3,5-dimethyloxolan-2-yl]-2,3'-dimethyl-[2,2'-bioxolane]-5-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@H](O)[C@]1(C)C[C@@H](C)[C@@](O)(O1)[C@H]1C[C@@H](C)[C@@H](O1)[C@@]1(C)CC[C@H](O1)[C@@H]1CC[C@@]2(O1)O[C@H]([C@@H](C)[C@H](OC)[C@H](C)C(O)=O)[C@@H](C)[C@@H](OC)[C@H]2C

InChI Identifier

InChI=1S/C37H64O11/c1-12-27(38)35(9)18-20(3)37(41,48-35)28-17-19(2)32(44-28)34(8)15-13-25(45-34)26-14-16-36(46-26)24(7)31(43-11)22(5)30(47-36)21(4)29(42-10)23(6)33(39)40/h19-32,38,41H,12-18H2,1-11H3,(H,39,40)/t19-,20-,21+,22-,23+,24-,25+,26+,27-,28-,29+,30-,31-,32-,34-,35+,36-,37-/m1/s1

InChI Key

DQQFPJYHEYSNAS-PISFWFNFSA-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
Actinomadura	NPAtlas	2351616

Species Where Detected

Species Name	Source	Reference
Actinomadura sp. MI215-NF3	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as heterocyclic fatty acids. These are fatty acids containing a heterocyclic attached to the acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Heterocyclic fatty acids

Alternative Parents

Substituents

Ketal
Methyl-branched fatty acid
Hydroxy fatty acid
Heterocyclic fatty acid
Branched fatty acid
Oxane
Tetrahydrofuran
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	3.47	ALOGPS
logP	5.44	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	4.42	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	142.37 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	177.1 m³·mol⁻¹	ChemAxon
Polarizability	76.65 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA020700

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78442932

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588928

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Takahashi Y, Nakamura H, Ogata R, Matsuda N, Hamada M, Naganawa H, Takita T, Iitaka Y, Sato K, Takeuchi T: Kijimicin, a polyether antibiotic. J Antibiot (Tokyo). 1990 Apr;43(4):441-3. doi: 10.7164/antibiotics.43.441. [PubMed:2351616 ]

Showing NP-Card for Kijimicin (NP0011619)

MOL for NP0011619 (Kijimicin)

3D MOL for NP0011619 (Kijimicin)

3D SDF for NP0011619 (Kijimicin)

3D-SDF for NP0011619 (Kijimicin)

PDB for NP0011619 (Kijimicin)

3D PDB for NP0011619 (Kijimicin)

SMILES for NP0011619 (Kijimicin)

INCHI for NP0011619 (Kijimicin)

Structure for NP0011619 (Kijimicin)

3D Structure for NP0011619 (Kijimicin)