NP-MRD: Showing NP-Card for Fluvirucin B4 (NP0061618)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 06:22:33 UTC

Updated at

2022-04-28 06:22:33 UTC

NP-MRD ID

NP0061618

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Fluvirucin B4

Description

N-[(2S,3R,4R,5S,6R)-3,5-dihydroxy-2-methyl-6-{[(5S,6R,9S,13S)-5,9,13-triethyl-14-hydroxy-1-azacyclotetradec-1(14)-en-6-yl]oxy}oxan-4-yl]-N'-(2-phenylethyl)carbamimidic acid belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Fluvirucin B4 is found in Actinomycete strain R516-16. Based on a literature review very few articles have been published on N-[(2S,3R,4R,5S,6R)-3,5-dihydroxy-2-methyl-6-{[(5S,6R,9S,13S)-5,9,13-triethyl-14-hydroxy-1-azacyclotetradec-1(14)-en-6-yl]oxy}oxan-4-yl]-N'-(2-phenylethyl)carbamimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208222D          

 43 45  0  0  1  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 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
  1 15  1  0  0  0  0
 11 16  1  1  0  0  0
 16 17  1  0  0  0  0
 10 18  1  1  0  0  0
 19 18  1  1  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
 19 24  1  0  0  0  0
 24 25  1  1  0  0  0
 23 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 22 38  1  1  0  0  0
 21 39  1  6  0  0  0
  7 40  1  6  0  0  0
 40 41  1  0  0  0  0
  3 42  1  1  0  0  0
 42 43  1  0  0  0  0
M  END

     RDKit          3D

100102  0  0  0  0  0  0  0  0999 V2000
    4.3056   -2.9103    2.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0603   -2.6244    2.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5375   -1.6690    0.9641 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5911   -2.3516    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0217   -1.7916   -1.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5625   -0.4550   -1.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7262    0.0387   -0.5139 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0557   -0.4898   -1.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2414   -1.9551   -0.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6872    0.0750    0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3487   -0.8451    1.5474 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0280    0.9781    1.7880 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    2.1154    1.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9568    2.1764    2.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864    2.5536    1.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3618    2.1394    0.1719 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8571    3.3955   -0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    3.1656   -1.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341    1.1432    0.1517 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1243    1.6901    0.7725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0181    1.6459   -0.0179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4804    2.9516   -0.1674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5124    3.0767   -1.0831 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9349    3.5556   -2.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2072    1.7558   -1.3350 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4876    2.0409   -1.8055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3675    0.9708   -0.0456 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9211   -0.3153   -0.4223 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2197   -0.7228   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8912    0.0721    0.6842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7901   -1.9703   -0.3713 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1137   -2.3685    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1826   -1.4063   -0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4865   -1.9200    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2093   -2.8186   -0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4313   -3.3072   -0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9647   -2.9197    0.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2278   -2.0148    1.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0076   -1.5243    1.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0760    0.8113    0.6892 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2298    1.2048    2.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5576   -0.1252    0.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3910   -1.1122    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9305   -3.7088    2.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8110   -1.9587    3.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9731   -3.2909    3.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164   -3.5409    1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3857   -2.0817    2.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9903   -0.8523    1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1461   -3.3787   -0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4802   -2.6419    0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7031   -2.5451   -1.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1097   -1.8523   -1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7953    0.3608   -1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9393   -0.4521   -2.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8007    1.1525   -0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8957   -0.0146   -0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1874   -0.1055   -2.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0344   -2.3842   -1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6403   -2.5067   -0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3414   -2.2002   -0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0901    0.8956    2.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8576    3.0031    1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9841    2.0695    0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2087    2.8713    3.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8769    1.1852    2.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8589    2.1296    2.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5471    3.6668    1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2045    1.8418   -0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0589    3.8922    0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7457    4.1020   -0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4378    2.9325   -2.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087    4.1024   -2.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8351    2.3407   -2.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9697    0.8485   -0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8419    1.1701   -0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2419    3.8086   -0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065    2.7193   -2.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2605    4.4285   -2.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7874    3.8038   -3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960    1.1351   -2.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4645    2.9204   -2.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1444    1.4734    0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3851   -1.0004   -1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2534   -2.6705   -0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1400   -2.2720    1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3772   -3.3820   -0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0522   -0.3843   -0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1654   -1.3491   -1.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7871   -3.1238   -1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9954   -4.0203   -0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9222   -3.2964    1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6317   -1.7000    2.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4262   -0.8168    1.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508   -0.2536    0.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1327    2.1758    2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665   -0.6057    1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9208    0.0870    1.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7253   -0.6553   -0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7891   -2.0108   -0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 42  1  0
 42 43  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 27 40  1  0
 40 41  1  0
 43  3  1  0
 40 21  1  0
 39 34  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  1
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  6
  8 57  1  0
  8 58  1  0
  9 59  1  0
  9 60  1  0
  9 61  1  0
 12 62  1  0
 13 63  1  0
 13 64  1  0
 14 65  1  0
 14 66  1  0
 15 67  1  0
 15 68  1  0
 16 69  1  6
 17 70  1  0
 17 71  1  0
 18 72  1  0
 18 73  1  0
 18 74  1  0
 19 75  1  6
 42 97  1  0
 42 98  1  0
 43 99  1  0
 43100  1  0
 21 76  1  6
 23 77  1  1
 24 78  1  0
 24 79  1  0
 24 80  1  0
 25 81  1  6
 26 82  1  0
 27 83  1  1
 28 84  1  0
 31 85  1  0
 32 86  1  0
 32 87  1  0
 33 88  1  0
 33 89  1  0
 35 90  1  0
 36 91  1  0
 37 92  1  0
 38 93  1  0
 39 94  1  0
 40 95  1  1
 41 96  1  0
M  END


  Mrv1652304282208222D          

 43 45  0  0  1  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 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
  1 15  1  0  0  0  0
 11 16  1  1  0  0  0
 16 17  1  0  0  0  0
 10 18  1  1  0  0  0
 19 18  1  1  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
 19 24  1  0  0  0  0
 24 25  1  1  0  0  0
 23 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 22 38  1  1  0  0  0
 21 39  1  6  0  0  0
  7 40  1  6  0  0  0
 40 41  1  0  0  0  0
  3 42  1  1  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0061618

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H]1CCC[C@H](CC)C(=O)NCCC[C@H](CC)[C@@H](CC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](NC(=O)NCCC2=CC=CC=C2)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H57N3O6/c1-5-24-15-11-16-27(7-3)32(40)35-21-12-17-26(6-2)28(19-18-24)43-33-31(39)29(30(38)23(4)42-33)37-34(41)36-22-20-25-13-9-8-10-14-25/h8-10,13-14,23-24,26-31,33,38-39H,5-7,11-12,15-22H2,1-4H3,(H,35,40)(H2,36,37,41)/t23-,24-,26-,27-,28+,29+,30-,31-,33-/m0/s1

> <INCHI_KEY>
VUQJHIFFWGCJHZ-XSSQVXCNSA-N

> <FORMULA>
C34H57N3O6

> <MOLECULAR_WEIGHT>
603.845

> <EXACT_MASS>
603.424736567

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
69.00797635200429

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2S,3R,4R,5S,6R)-3,5-dihydroxy-2-methyl-6-{[(5S,6R,9S,13S)-5,9,13-triethyl-14-oxo-1-azacyclotetradecan-6-yl]oxy}oxan-4-yl]-1-(2-phenylethyl)urea

> <ALOGPS_LOGP>
4.67

> <JCHEM_LOGP>
5.454778337333334

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.624166928500053

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.661313627166791

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5368744669884388

> <JCHEM_POLAR_SURFACE_AREA>
129.15

> <JCHEM_REFRACTIVITY>
167.646

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2S,3R,4R,5S,6R)-3,5-dihydroxy-2-methyl-6-{[(5S,6R,9S,13S)-5,9,13-triethyl-14-oxo-1-azacyclotetradecan-6-yl]oxy}oxan-4-yl]-1-(2-phenylethyl)urea

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      13.337  -0.000   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      14.670  -2.310   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      16.004  -0.000   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.672  -0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.339  -0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.673  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      22.673  -2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
CONECT    1    2    3   15                                                  
CONECT    2    1                                                            
CONECT    3    1    4   42                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   40                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    1                                                       
CONECT   16   11   17                                                       
CONECT   17   16                                                            
CONECT   18   10   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   39                                                  
CONECT   22   21   23   38                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23   19   25                                                  
CONECT   25   24                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
CONECT   38   22                                                            
CONECT   39   21                                                            
CONECT   40    7   41                                                       
CONECT   41   40                                                            
CONECT   42    3   43                                                       
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END

View in JSmol

Synonyms

Value	Source
N-[(2S,3R,4R,5S,6R)-3,5-Dihydroxy-2-methyl-6-{[(5S,6R,9S,13S)-5,9,13-triethyl-14-hydroxy-1-azacyclotetradec-1(14)-en-6-yl]oxy}oxan-4-yl]-n'-(2-phenylethyl)carbamimidate	Generator

Chemical Formula

C₃₄H₅₇N₃O₆

Average Mass

603.8450 Da

Monoisotopic Mass

603.42474 Da

IUPAC Name

3-[(2S,3R,4R,5S,6R)-3,5-dihydroxy-2-methyl-6-{[(5S,6R,9S,13S)-5,9,13-triethyl-14-oxo-1-azacyclotetradecan-6-yl]oxy}oxan-4-yl]-1-(2-phenylethyl)urea

Traditional Name

3-[(2S,3R,4R,5S,6R)-3,5-dihydroxy-2-methyl-6-{[(5S,6R,9S,13S)-5,9,13-triethyl-14-oxo-1-azacyclotetradecan-6-yl]oxy}oxan-4-yl]-1-(2-phenylethyl)urea

CAS Registry Number

Not Available

SMILES

CC[C@H]1CCC[C@H](CC)C(=O)NCCC[C@H](CC)[C@@H](CC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](NC(=O)NCCC2=CC=CC=C2)[C@@H]1O

InChI Identifier

InChI=1S/C34H57N3O6/c1-5-24-15-11-16-27(7-3)32(40)35-21-12-17-26(6-2)28(19-18-24)43-33-31(39)29(30(38)23(4)42-33)37-34(41)36-22-20-25-13-9-8-10-14-25/h8-10,13-14,23-24,26-31,33,38-39H,5-7,11-12,15-22H2,1-4H3,(H,35,40)(H2,36,37,41)/t23-,24-,26-,27-,28+,29+,30-,31-,33-/m0/s1

InChI Key

VUQJHIFFWGCJHZ-XSSQVXCNSA-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
Actinomycete strain R516-16	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Cyclic carboximidic acid
Secondary alcohol
Isourea
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Carboximidic acid derivative
Acetal
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	4.67	ALOGPS
logP	5.45	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	12.66	ChemAxon
pKa (Strongest Basic)	-0.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	129.15 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	167.65 m³·mol⁻¹	ChemAxon
Polarizability	69.01 Å³	ChemAxon
Number of Rings	3	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163050366

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Fluvirucin B4 (NP0061618)

MOL for NP0061618 (Fluvirucin B4)

3D MOL for NP0061618 (Fluvirucin B4)

3D SDF for NP0061618 (Fluvirucin B4)

3D-SDF for NP0061618 (Fluvirucin B4)

PDB for NP0061618 (Fluvirucin B4)

3D PDB for NP0061618 (Fluvirucin B4)

SMILES for NP0061618 (Fluvirucin B4)

INCHI for NP0061618 (Fluvirucin B4)

Structure for NP0061618 (Fluvirucin B4)

3D Structure for NP0061618 (Fluvirucin B4)