NP-MRD: Showing NP-Card for Trioxacarcin F (NP0005729)

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Record Information

Version

2.0

Created at

2020-12-09 02:53:50 UTC

Updated at

2021-07-15 16:52:49 UTC

NP-MRD ID

NP0005729

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Trioxacarcin F

Provided By

NPAtlas

Description

Trioxacarcin F is found in Streptomyces sp. Based on a literature review very few articles have been published on 6-{[(6S,8S)-4-[(5-acetyl-4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-(dimethoxymethyl)-5,6,9,18,21-pentahydroxy-5-(hydroxymethyl)-14-methoxy-11-methyl-19-oxo-3,7-dioxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁵,²⁰]Henicosa-1(21),2(10),11,13,15(20)-pentaen-16-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118043D          

120126  0  0  0  0            999 V2000
    4.2807   -1.8478   -1.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739   -1.5106   -0.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5585   -0.7293    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242    0.5617    0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185    1.3548    0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502    0.8538    0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7557    1.5912    1.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691   -0.4647    0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1179   -0.9884    0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2480   -2.2974    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827   -3.0671   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995   -4.4907   -0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1085   -2.5513   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2488   -1.2348    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6210   -2.9035    0.1326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2846   -2.6481   -1.0503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3153   -2.2778    1.2895 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6320   -2.6276    1.4905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0351   -1.7089    2.4938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6501   -2.1949    3.7534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5278   -1.7052    2.4723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8808   -3.0698    2.7614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6580   -3.5991    1.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1191   -1.0158    3.5350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2278   -0.3260    3.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3579   -0.4150    2.1569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3001    0.5388    1.8508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5374    0.1289    3.3002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5395   -0.7030    3.7443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4898   -0.7930    0.9796 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1938   -0.7133   -0.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4195    0.5904   -0.6365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7346    0.8060   -1.9608 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2273    2.0772   -2.6335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9745    3.1368   -1.7670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7423    1.8725   -2.7514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9390    0.5689   -3.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4173    2.8706   -3.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2470    2.4212   -4.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3485    4.0592   -3.3686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1920    1.9358   -1.2758 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6946    1.9980   -1.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7923    0.7583   -0.7039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2305   -0.2126    0.9371 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    2.7520    1.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0182    3.6020    1.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0842    3.0360    2.1881 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7828    4.1402    1.7477 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    1.8139    2.1783 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9952    1.2522    0.7102 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1661    0.6037    0.4901 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0793    1.3356   -0.2631 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2602    1.7756    0.5592 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5721    1.7550   -0.1997 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    2.0433    0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6230    2.6971   -1.2178 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8008    0.3707   -0.7806 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4894   -0.4364    0.1359 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7087   -1.0436   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3682   -1.8905    0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2774   -0.8769   -1.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4498   -0.2487   -1.1417 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6416   -1.1364   -2.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4868    0.6756   -1.3686 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792   -2.7639   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5112   -1.0592   -1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2932   -2.2299   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8548    2.5074    1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5826   -4.8271   -1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772   -4.5886   -1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4564   -5.0823    0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608   -3.1469   -0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5861   -3.9909    0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0530   -3.2849   -1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7005   -2.4024    2.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0453   -3.1016    3.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0013   -1.5308    1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1270   -3.5895    0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8429   -4.6694    1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6649   -3.1133    1.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9602    0.4092    2.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6680    0.2169    4.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0077   -0.9844    2.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6896    0.9885    2.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0718    1.0999    2.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2423    0.2949    4.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5947   -0.9001    4.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9853    1.2710    0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8950   -0.0464   -2.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6463    0.9019   -1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7866    2.1902   -3.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788    3.5149   -1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9732    0.6031   -4.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6866    2.2673   -5.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7945    1.4804   -4.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0389    3.1836   -4.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7377    2.8321   -0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0361    1.6686   -0.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1071    2.9790   -1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0491    1.1824   -1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060    3.1912    3.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4589    4.4681    0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301    1.0454    2.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0116    2.1559    2.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9227    2.2274    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5370    2.2805   -0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0831    2.8010    0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614    1.1522    1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3344    1.7718    1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6311    1.5216    0.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8091    3.1571    0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3257    2.3058   -2.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3820    0.4485   -1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9693   -2.6665    0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0428   -1.1825    1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5801   -2.3063    1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2019   -0.9194   -0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2751   -2.1465   -2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1527   -0.6271   -3.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7503   -1.2068   -2.6051 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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 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  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 30 44  1  0  0  0  0
  5 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  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
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  6  0  0  0
 54 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  2  0  0  0  0
 57 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 14  3  1  0  0  0  0
 30 17  1  0  0  0  0
 43 32  1  0  0  0  0
 64 52  1  0  0  0  0
 50  4  1  0  0  0  0
 14  8  1  0  0  0  0
 44  9  1  0  0  0  0
  1 65  1  0  0  0  0
  1 66  1  0  0  0  0
  1 67  1  0  0  0  0
  7 68  1  0  0  0  0
 12 69  1  0  0  0  0
 12 70  1  0  0  0  0
 12 71  1  0  0  0  0
 13 72  1  0  0  0  0
 15 73  1  1  0  0  0
 16 74  1  0  0  0  0
 17 75  1  1  0  0  0
 20 76  1  0  0  0  0
 21 77  1  6  0  0  0
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 42100  1  0  0  0  0
 47101  1  1  0  0  0
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 57113  1  6  0  0  0
 60114  1  0  0  0  0
 60115  1  0  0  0  0
 60116  1  0  0  0  0
 62117  1  1  0  0  0
 63118  1  0  0  0  0
 63119  1  0  0  0  0
 63120  1  0  0  0  0
M  END

     RDKit          3D

120126  0  0  0  0  0  0  0  0999 V2000
    4.2807   -1.8478   -1.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739   -1.5106   -0.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5585   -0.7293    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242    0.5617    0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185    1.3548    0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502    0.8538    0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7557    1.5912    1.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691   -0.4647    0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1179   -0.9884    0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2480   -2.2974    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827   -3.0671   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995   -4.4907   -0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1085   -2.5513   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2488   -1.2348    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6210   -2.9035    0.1326 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012118043D          

120126  0  0  0  0            999 V2000
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   11.3682   -1.8905    0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2774   -0.8769   -1.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4498   -0.2487   -1.1417 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6416   -1.1364   -2.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5112   -1.0592   -1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5801   -2.3063    1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2019   -0.9194   -0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0005729

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@](O[H])(C([H])([H])[H])C3([H])[H])C2=C(OC([H])([H])[H])C2=C([H])C(=C3C(O[C@@]4(O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@@](O[H])(C(=O)C([H])([H])[H])[C@@]([H])(O[H])C5([H])[H])[C@@]([H])(O[C@](O[H])(C([H])(OC([H])([H])[H])OC([H])([H])[H])[C@@]4(O[H])C([H])([H])O[H])[C@@]3([H])O[H])=C12)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H56O22/c1-15-10-20-27(31(49)29-28(33(20)55-7)22(11-21(46)30(29)48)61-25-13-38(6,51)35(16(2)58-25)60-19(5)45)34-26(15)32(50)36-42(63-34,39(52,14-43)41(54,64-36)37(56-8)57-9)62-24-12-23(47)40(53,17(3)44)18(4)59-24/h10,16,18,21-25,32,35-37,43,46-47,49-54H,11-14H2,1-9H3/t16-,18+,21+,22+,23-,24-,25-,32-,35-,36-,38-,39-,40-,41+,42-/m0/s1

> <INCHI_KEY>
NMAGTQYUIUDCEW-ZGZWJCMRSA-N

> <FORMULA>
C42H56O22

> <MOLECULAR_WEIGHT>
912.888

> <EXACT_MASS>
912.326323443

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
92.3905007138763

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,6R)-6-{[(4R,5S,6S,8S,9S,16R,18R)-4-{[(2S,4S,5R,6R)-5-acetyl-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-(dimethoxymethyl)-5,6,9,18,21-pentahydroxy-5-(hydroxymethyl)-14-methoxy-11-methyl-19-oxo-3,7-dioxapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1,10,12,14,20-pentaen-16-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl acetate

> <ALOGPS_LOGP>
-0.52

> <JCHEM_LOGP>
0.2889106420000029

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.125651011812208

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.156158976556602

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3300212087033136

> <JCHEM_POLAR_SURFACE_AREA>
325.58000000000004

> <JCHEM_REFRACTIVITY>
210.3783

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,6R)-6-{[(4R,5S,6S,8S,9S,16R,18R)-4-{[(2S,4S,5R,6R)-5-acetyl-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-(dimethoxymethyl)-5,6,9,18,21-pentahydroxy-5-(hydroxymethyl)-14-methoxy-11-methyl-19-oxo-3,7-dioxapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1,10,12,14,20-pentaen-16-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

120126  0  0  0  0  0  0  0  0999 V2000
    4.2807   -1.8478   -1.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739   -1.5106   -0.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5585   -0.7293    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242    0.5617    0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185    1.3548    0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502    0.8538    0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7557    1.5912    1.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691   -0.4647    0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1179   -0.9884    0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2480   -2.2974    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827   -3.0671   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995   -4.4907   -0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1085   -2.5513   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2488   -1.2348    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6210   -2.9035    0.1326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2846   -2.6481   -1.0503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3153   -2.2778    1.2895 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6320   -2.6276    1.4905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0351   -1.7089    2.4938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6501   -2.1949    3.7534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5278   -1.7052    2.4723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8808   -3.0698    2.7614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6580   -3.5991    1.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1191   -1.0158    3.5350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2278   -0.3260    3.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3579   -0.4150    2.1569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3001    0.5388    1.8508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5374    0.1289    3.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5395   -0.7030    3.7443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4898   -0.7930    0.9796 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1938   -0.7133   -0.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4195    0.5904   -0.6365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7346    0.8060   -1.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2273    2.0772   -2.6335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9745    3.1368   -1.7670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7423    1.8725   -2.7514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9390    0.5689   -3.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4173    2.8706   -3.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2470    2.4212   -4.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3485    4.0592   -3.3686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1920    1.9358   -1.2758 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6946    1.9980   -1.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7923    0.7583   -0.7039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2305   -0.2126    0.9371 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    2.7520    1.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
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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       4.281  -1.848  -1.245  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.574  -1.511  -0.143  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.559  -0.729   0.219  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.724   0.562   0.615  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.619   1.355   0.994  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.350   0.854   0.976  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.756   1.591   1.337  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.169  -0.465   0.573  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.118  -0.988   0.557  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.248  -2.297   0.156  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.183  -3.067  -0.213  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.300  -4.491  -0.651  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.109  -2.551  -0.199  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.249  -1.235   0.204  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.621  -2.904   0.133  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.285  -2.648  -1.050  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.315  -2.278   1.290  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.632  -2.628   1.490  0.00  0.00           O+0
HETATM   19  C   UNK     0      -5.035  -1.709   2.494  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.650  -2.195   3.753  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.528  -1.705   2.472  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.881  -3.070   2.761  0.00  0.00           O+0
HETATM   23  C   UNK     0      -7.658  -3.599   1.738  0.00  0.00           C+0
HETATM   24  O   UNK     0      -7.119  -1.016   3.535  0.00  0.00           O+0
HETATM   25  C   UNK     0      -8.228  -0.326   3.125  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.358  -0.415   2.157  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.300   0.539   1.851  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.537   0.129   3.300  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.539  -0.703   3.744  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.490  -0.793   0.980  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.194  -0.713  -0.226  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.420   0.590  -0.637  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.735   0.806  -1.961  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.227   2.077  -2.634  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.974   3.137  -1.767  0.00  0.00           O+0
HETATM   36  C   UNK     0      -5.742   1.873  -2.751  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.939   0.569  -3.179  0.00  0.00           O+0
HETATM   38  C   UNK     0      -6.417   2.871  -3.565  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.247   2.421  -4.715  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.348   4.059  -3.369  0.00  0.00           O+0
HETATM   41  C   UNK     0      -6.192   1.936  -1.276  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.695   1.998  -1.280  0.00  0.00           C+0
HETATM   43  O   UNK     0      -5.792   0.758  -0.704  0.00  0.00           O+0
HETATM   44  O   UNK     0      -2.231  -0.213   0.937  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.861   2.752   1.414  0.00  0.00           C+0
HETATM   46  O   UNK     0       1.018   3.602   1.089  0.00  0.00           O+0
HETATM   47  C   UNK     0       3.084   3.036   2.188  0.00  0.00           C+0
HETATM   48  O   UNK     0       3.783   4.140   1.748  0.00  0.00           O+0
HETATM   49  C   UNK     0       4.015   1.814   2.178  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.995   1.252   0.710  0.00  0.00           C+0
HETATM   51  O   UNK     0       5.166   0.604   0.490  0.00  0.00           O+0
HETATM   52  C   UNK     0       6.079   1.336  -0.263  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.260   1.776   0.559  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.572   1.755  -0.200  0.00  0.00           C+0
HETATM   55  C   UNK     0       9.687   2.043   0.767  0.00  0.00           C+0
HETATM   56  O   UNK     0       8.623   2.697  -1.218  0.00  0.00           O+0
HETATM   57  C   UNK     0       8.801   0.371  -0.781  0.00  0.00           C+0
HETATM   58  O   UNK     0       9.489  -0.436   0.136  0.00  0.00           O+0
HETATM   59  C   UNK     0      10.709  -1.044  -0.073  0.00  0.00           C+0
HETATM   60  C   UNK     0      11.368  -1.891   0.973  0.00  0.00           C+0
HETATM   61  O   UNK     0      11.277  -0.877  -1.175  0.00  0.00           O+0
HETATM   62  C   UNK     0       7.450  -0.249  -1.142  0.00  0.00           C+0
HETATM   63  C   UNK     0       7.642  -1.136  -2.383  0.00  0.00           C+0
HETATM   64  O   UNK     0       6.487   0.676  -1.369  0.00  0.00           O+0
HETATM   65  H   UNK     0       3.879  -2.764  -1.790  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.511  -1.059  -1.993  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.293  -2.230  -0.904  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.855   2.507   1.647  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.583  -4.827  -1.193  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.177  -4.589  -1.321  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.456  -5.082   0.293  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.961  -3.147  -0.481  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.586  -3.991   0.269  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.053  -3.285  -1.075  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.700  -2.402   2.209  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.045  -3.102   3.833  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.001  -1.531   1.500  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.127  -3.590   0.764  0.00  0.00           H+0
HETATM   79  H   UNK     0      -7.843  -4.669   1.968  0.00  0.00           H+0
HETATM   80  H   UNK     0      -8.665  -3.113   1.673  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.960   0.409   2.351  0.00  0.00           H+0
HETATM   82  H   UNK     0      -8.668   0.217   4.014  0.00  0.00           H+0
HETATM   83  H   UNK     0      -9.008  -0.984   2.685  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.690   0.989   2.613  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.072   1.100   2.993  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.242   0.295   4.160  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.595  -0.900   4.714  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.985   1.271   0.110  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.895  -0.046  -2.649  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.646   0.902  -1.795  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.787   2.190  -3.612  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.079   3.515  -1.860  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.973   0.603  -4.174  0.00  0.00           H+0
HETATM   94  H   UNK     0      -6.687   2.267  -5.649  0.00  0.00           H+0
HETATM   95  H   UNK     0      -7.795   1.480  -4.492  0.00  0.00           H+0
HETATM   96  H   UNK     0      -8.039   3.184  -4.920  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.738   2.832  -0.789  0.00  0.00           H+0
HETATM   98  H   UNK     0      -8.036   1.669  -0.269  0.00  0.00           H+0
HETATM   99  H   UNK     0      -8.107   2.979  -1.563  0.00  0.00           H+0
HETATM  100  H   UNK     0      -8.049   1.182  -1.973  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.806   3.191   3.249  0.00  0.00           H+0
HETATM  102  H   UNK     0       3.459   4.468   0.880  0.00  0.00           H+0
HETATM  103  H   UNK     0       3.630   1.045   2.871  0.00  0.00           H+0
HETATM  104  H   UNK     0       5.012   2.156   2.444  0.00  0.00           H+0
HETATM  105  H   UNK     0       3.923   2.227   0.145  0.00  0.00           H+0
HETATM  106  H   UNK     0       5.537   2.281  -0.538  0.00  0.00           H+0
HETATM  107  H   UNK     0       7.083   2.801   0.905  0.00  0.00           H+0
HETATM  108  H   UNK     0       7.361   1.152   1.497  0.00  0.00           H+0
HETATM  109  H   UNK     0       9.334   1.772   1.784  0.00  0.00           H+0
HETATM  110  H   UNK     0      10.631   1.522   0.500  0.00  0.00           H+0
HETATM  111  H   UNK     0       9.809   3.157   0.800  0.00  0.00           H+0
HETATM  112  H   UNK     0       8.326   2.306  -2.091  0.00  0.00           H+0
HETATM  113  H   UNK     0       9.382   0.449  -1.704  0.00  0.00           H+0
HETATM  114  H   UNK     0      11.969  -2.667   0.465  0.00  0.00           H+0
HETATM  115  H   UNK     0      12.043  -1.183   1.539  0.00  0.00           H+0
HETATM  116  H   UNK     0      10.580  -2.306   1.641  0.00  0.00           H+0
HETATM  117  H   UNK     0       7.202  -0.919  -0.306  0.00  0.00           H+0
HETATM  118  H   UNK     0       7.275  -2.147  -2.185  0.00  0.00           H+0
HETATM  119  H   UNK     0       7.153  -0.627  -3.231  0.00  0.00           H+0
HETATM  120  H   UNK     0       8.750  -1.207  -2.605  0.00  0.00           H+0
CONECT    1    2   65   66   67                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5   50                                                  
CONECT    5    4    6   45                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   68                                                       
CONECT    8    6    9   14                                                  
CONECT    9    8   10   44                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   69   70   71                                             
CONECT   13   11   14   72                                                  
CONECT   14   13    3    8                                                  
CONECT   15   10   16   17   73                                             
CONECT   16   15   74                                                       
CONECT   17   15   18   30   75                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   21   26                                             
CONECT   20   19   76                                                       
CONECT   21   19   22   24   77                                             
CONECT   22   21   23                                                       
CONECT   23   22   78   79   80                                             
CONECT   24   21   25                                                       
CONECT   25   24   81   82   83                                             
CONECT   26   19   27   28   30                                             
CONECT   27   26   84                                                       
CONECT   28   26   29   85   86                                             
CONECT   29   28   87                                                       
CONECT   30   26   31   44   17                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   43   88                                             
CONECT   33   32   34   89   90                                             
CONECT   34   33   35   36   91                                             
CONECT   35   34   92                                                       
CONECT   36   34   37   38   41                                             
CONECT   37   36   93                                                       
CONECT   38   36   39   40                                                  
CONECT   39   38   94   95   96                                             
CONECT   40   38                                                            
CONECT   41   36   42   43   97                                             
CONECT   42   41   98   99  100                                             
CONECT   43   41   32                                                       
CONECT   44   30    9                                                       
CONECT   45    5   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49  101                                             
CONECT   48   47  102                                                       
CONECT   49   47   50  103  104                                             
CONECT   50   49   51    4  105                                             
CONECT   51   50   52                                                       
CONECT   52   51   53   64  106                                             
CONECT   53   52   54  107  108                                             
CONECT   54   53   55   56   57                                             
CONECT   55   54  109  110  111                                             
CONECT   56   54  112                                                       
CONECT   57   54   58   62  113                                             
CONECT   58   57   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59  114  115  116                                             
CONECT   61   59                                                            
CONECT   62   57   63   64  117                                             
CONECT   63   62  118  119  120                                             
CONECT   64   62   52                                                       
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    7                                                            
CONECT   69   12                                                            
CONECT   70   12                                                            
CONECT   71   12                                                            
CONECT   72   13                                                            
CONECT   73   15                                                            
CONECT   74   16                                                            
CONECT   75   17                                                            
CONECT   76   20                                                            
CONECT   77   21                                                            
CONECT   78   23                                                            
CONECT   79   23                                                            
CONECT   80   23                                                            
CONECT   81   25                                                            
CONECT   82   25                                                            
CONECT   83   25                                                            
CONECT   84   27                                                            
CONECT   85   28                                                            
CONECT   86   28                                                            
CONECT   87   29                                                            
CONECT   88   32                                                            
CONECT   89   33                                                            
CONECT   90   33                                                            
CONECT   91   34                                                            
CONECT   92   35                                                            
CONECT   93   37                                                            
CONECT   94   39                                                            
CONECT   95   39                                                            
CONECT   96   39                                                            
CONECT   97   41                                                            
CONECT   98   42                                                            
CONECT   99   42                                                            
CONECT  100   42                                                            
CONECT  101   47                                                            
CONECT  102   48                                                            
CONECT  103   49                                                            
CONECT  104   49                                                            
CONECT  105   50                                                            
CONECT  106   52                                                            
CONECT  107   53                                                            
CONECT  108   53                                                            
CONECT  109   55                                                            
CONECT  110   55                                                            
CONECT  111   55                                                            
CONECT  112   56                                                            
CONECT  113   57                                                            
CONECT  114   60                                                            
CONECT  115   60                                                            
CONECT  116   60                                                            
CONECT  117   62                                                            
CONECT  118   63                                                            
CONECT  119   63                                                            
CONECT  120   63                                                            
MASTER        0    0    0    0    0    0    0    0  120    0  252    0
END

RDKit          3D

120126  0  0  0  0  0  0  0  0999 V2000
    4.2807   -1.8478   -1.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739   -1.5106   -0.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5585   -0.7293    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242    0.5617    0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185    1.3548    0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502    0.8538    0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7557    1.5912    1.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691   -0.4647    0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1179   -0.9884    0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2480   -2.2974    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827   -3.0671   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995   -4.4907   -0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1085   -2.5513   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2488   -1.2348    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6210   -2.9035    0.1326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2846   -2.6481   -1.0503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3153   -2.2778    1.2895 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6320   -2.6276    1.4905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0351   -1.7089    2.4938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6501   -2.1949    3.7534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5278   -1.7052    2.4723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8808   -3.0698    2.7614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6580   -3.5991    1.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1191   -1.0158    3.5350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2278   -0.3260    3.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3579   -0.4150    2.1569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3001    0.5388    1.8508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5374    0.1289    3.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5395   -0.7030    3.7443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4898   -0.7930    0.9796 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1938   -0.7133   -0.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4195    0.5904   -0.6365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7346    0.8060   -1.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2273    2.0772   -2.6335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9745    3.1368   -1.7670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7423    1.8725   -2.7514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9390    0.5689   -3.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4173    2.8706   -3.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2470    2.4212   -4.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3485    4.0592   -3.3686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1920    1.9358   -1.2758 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6946    1.9980   -1.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7923    0.7583   -0.7039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2305   -0.2126    0.9371 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    2.7520    1.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0182    3.6020    1.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0842    3.0360    2.1881 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7828    4.1402    1.7477 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    1.8139    2.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9952    1.2522    0.7102 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1661    0.6037    0.4901 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0793    1.3356   -0.2631 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2602    1.7756    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5721    1.7550   -0.1997 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    2.0433    0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6230    2.6971   -1.2178 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8008    0.3707   -0.7806 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4894   -0.4364    0.1359 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7087   -1.0436   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3682   -1.8905    0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2774   -0.8769   -1.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4498   -0.2487   -1.1417 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6416   -1.1364   -2.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4868    0.6756   -1.3686 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792   -2.7639   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5112   -1.0592   -1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2932   -2.2299   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8548    2.5074    1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5826   -4.8271   -1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772   -4.5886   -1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4564   -5.0823    0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608   -3.1469   -0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5861   -3.9909    0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0530   -3.2849   -1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7005   -2.4024    2.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0453   -3.1016    3.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0013   -1.5308    1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1270   -3.5895    0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8429   -4.6694    1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6649   -3.1133    1.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9602    0.4092    2.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6680    0.2169    4.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0077   -0.9844    2.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6896    0.9885    2.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0718    1.0999    2.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2423    0.2949    4.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5947   -0.9001    4.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9853    1.2710    0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8950   -0.0464   -2.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6463    0.9019   -1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7866    2.1902   -3.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788    3.5149   -1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9732    0.6031   -4.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6866    2.2673   -5.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7945    1.4804   -4.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0389    3.1836   -4.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7377    2.8321   -0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0361    1.6686   -0.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1071    2.9790   -1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0491    1.1824   -1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060    3.1912    3.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4589    4.4681    0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301    1.0454    2.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0116    2.1559    2.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9227    2.2274    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5370    2.2805   -0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0831    2.8010    0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614    1.1522    1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3344    1.7718    1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6311    1.5216    0.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8091    3.1571    0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3257    2.3058   -2.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3820    0.4485   -1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9693   -2.6665    0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0428   -1.1825    1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5801   -2.3063    1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2019   -0.9194   -0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2751   -2.1465   -2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1527   -0.6271   -3.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7503   -1.2068   -2.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 10 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
6-{[(6S,8S)-4-[(5-acetyl-4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-(dimethoxymethyl)-5,6,9,18,21-pentahydroxy-5-(hydroxymethyl)-14-methoxy-11-methyl-19-oxo-3,7-dioxapentacyclo[11.8.0.0,.0,.0,]henicosa-1(21),2(10),11,13,15(20)-pentaen-16-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl acetic acid	Generator

Chemical Formula

C₄₂H₅₆O₂₂

Average Mass

912.8880 Da

Monoisotopic Mass

912.32632 Da

IUPAC Name

(2S,3S,4S,6R)-6-{[(4R,5S,6S,8S,9S,16R,18R)-4-{[(2S,4S,5R,6R)-5-acetyl-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-(dimethoxymethyl)-5,6,9,18,21-pentahydroxy-5-(hydroxymethyl)-14-methoxy-11-methyl-19-oxo-3,7-dioxapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1,10,12,14,20-pentaen-16-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(OC)[C@@]1(O)O[C@H]2C(O)C3=C(C)C=C4C(OC)=C5C(CC(O)C(=O)C5=C(O)C4=C3OC2(OC2CC(O)C(O)(C(C)O2)C(C)=O)C1(O)CO)OC1CC(C)(O)C(OC(C)=O)C(C)O1

InChI Identifier

InChI=1S/C42H56O22/c1-15-10-20-27(31(49)29-28(33(20)55-7)22(11-21(46)30(29)48)61-25-13-38(6,51)35(16(2)58-25)60-19(5)45)34-26(15)32(50)36-42(63-34,39(52,14-43)41(54,64-36)37(56-8)57-9)62-24-12-23(47)40(53,17(3)44)18(4)59-24/h10,16,18,21-25,32,35-37,43,46-47,49-54H,11-14H2,1-9H3/t16?,18?,21?,22?,23?,24?,25?,32?,35?,36-,38?,39?,40?,41+,42?/m0/s1

InChI Key

NMAGTQYUIUDCEW-ZGZWJCMRSA-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
Streptomyces sp.	NPAtlas	15745111

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.52	ALOGPS
logP	0.29	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	8.16	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	325.58 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	210.38 m³·mol⁻¹	ChemAxon
Polarizability	92.39 Å³	ChemAxon
Number of Rings	7	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

NPA006505

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445117

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584937

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Trioxacarcin F (NP0005729)

MOL for NP0005729 (Trioxacarcin F)

3D MOL for NP0005729 (Trioxacarcin F)

3D SDF for NP0005729 (Trioxacarcin F)

3D-SDF for NP0005729 (Trioxacarcin F)

PDB for NP0005729 (Trioxacarcin F)

3D PDB for NP0005729 (Trioxacarcin F)

SMILES for NP0005729 (Trioxacarcin F)

INCHI for NP0005729 (Trioxacarcin F)

Structure for NP0005729 (Trioxacarcin F)

3D Structure for NP0005729 (Trioxacarcin F)