NP-MRD: Showing NP-Card for (2r)-n-[(2s,5s,8s,11r,12s,15s,18s,21r)-2,5-dibenzyl-8-[(2s)-butan-2-yl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid (NP0288492)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-09 18:12:54 UTC

Updated at

2022-09-09 18:12:54 UTC

NP-MRD ID

NP0288492

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-n-[(2s,5s,8s,11r,12s,15s,18s,21r)-2,5-dibenzyl-8-[(2s)-butan-2-yl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid

Description

Micropeptin MM916 belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Based on a literature review very few articles have been published on Micropeptin MM916.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092220122D          

 64 67  0  0  1  0            999 V2000
   10.9003    0.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1397    0.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4826    0.1353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5863   -0.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7220    0.4549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0151   -0.1066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8432   -0.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3949   -1.5269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0226   -0.9993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6098   -1.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0219   -2.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8469   -2.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2590   -3.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8461   -3.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0211   -3.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6090   -3.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6875   -0.2455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2837    0.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8796    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6073   -0.6212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7938    0.9781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1261    0.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2120   -0.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9655   -0.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0513   -1.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3836   -1.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6301   -1.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5443   -0.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0403    1.3141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9545    2.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6222    2.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010    2.4705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5333    1.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6191    1.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3726    0.8295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2007    0.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152    3.2910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7829    3.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6971    4.5962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5364    3.4397    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4506    4.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1183    4.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0324    5.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9400    4.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2041    3.9243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9576    3.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2129    4.3728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0434    2.7678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7111    3.2524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6253    4.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8718    4.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2930    4.5575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0465    4.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2071    5.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8748    5.8626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7890    6.6831    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7032    7.5036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6095    6.7689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9685    6.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7969    2.4318    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4646    2.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8827    1.6113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6362    1.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3039    1.7600    0.0000 O   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  6  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 32 30  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  6  0  0  0
 32 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  4  0  0  0
 38 40  1  0  0  0  0
 40 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 40 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  4  0  0  0
 46 48  1  0  0  0  0
 48 49  1  6  0  0  0
 49 50  2  0  0  0  0
 50 51  1  4  0  0  0
 50 52  1  0  0  0  0
 52 53  1  1  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  2  0  0  0  0
 56 59  1  0  0  0  0
 48 60  1  0  0  0  0
 60 61  1  1  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
  5 63  1  0  0  0  0
 63 64  2  0  0  0  0
M  END

     RDKit          3D

124127  0  0  0  0  0  0  0  0999 V2000
   -0.8653   -5.3417   -2.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1397   -4.6718   -1.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0763   -3.9040   -1.2183 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2086   -4.9600   -1.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0617   -3.1995    0.1330 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8951   -2.2497    0.3861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4514   -1.4865    1.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0256   -0.8727    2.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9003   -1.0684    0.8655 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6961   -2.3040    0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1021   -2.1796    0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6479   -2.0764   -0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0214   -1.9929   -1.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8931   -2.0107   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3707   -2.1126    1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0110   -2.1948    1.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9332   -0.1352   -0.2028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5632   -0.6326   -1.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2548    1.2491   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4596    1.8781   -1.2832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3853    2.0910    1.0322 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5800    3.0256    0.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8904    2.3481    0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5636    2.0778   -0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8207    1.4634   -0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4348    1.1035    0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7831    1.3619    2.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5510    1.9644    2.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2181    2.8722    1.3362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9705    2.5946    1.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5459    2.0748    2.9568 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797    3.0489    1.0196 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0592    4.5643    1.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239    4.9825    1.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3493    4.3154    0.9289 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0013    4.5148   -0.3612 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1321    2.4816   -0.2829 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0556    2.4052   -1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333    2.9071   -2.4171 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3619    1.7608   -0.8008 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5514    2.4190   -1.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8296    3.8244   -1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0367    3.9976    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9830    4.8775   -1.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2122    0.3950   -1.1554 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8105   -0.4539   -1.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4676   -0.8858   -3.0695 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0323   -1.1348   -1.2194 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3885   -0.6736    0.0650 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4849   -0.3159    0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4114    0.0899    1.9302 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8185   -0.2482   -0.0228 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9181   -0.5995   -1.3490 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8099   -1.0582    0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7374   -0.7343    2.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8250   -1.6250    3.0718 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.9282   -0.9788    4.4205 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1380   -1.6017    2.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3468   -3.2138    3.2323 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5907   -2.6168   -1.1039 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7011   -3.3487   -0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3442   -2.7709   -0.6318 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5193   -2.7614    0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6594   -2.4527    1.6072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6186   -6.4031   -2.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7710   -5.3484   -3.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0262   -4.8657   -3.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4224   -5.4678   -0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0182   -4.0082   -1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3211   -3.2172   -2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785   -5.9655   -1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8910   -4.7788   -2.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6974   -4.9490   -0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0316   -4.0802    0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5897   -1.0732    3.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3865   -0.6618    1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2415   -2.9185   -0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6256   -2.9658    1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0034   -2.0661   -1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4167   -1.9125   -2.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9793   -1.9439   -0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0717   -2.1268    1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6575   -2.2734    2.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2126   -1.6559   -1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6805   -0.0024   -1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3417   -0.4070   -2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7232    1.3534    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5347    3.7054    0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6100    3.5585    1.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0994    2.3615   -1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3057    1.2741   -1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4277    0.6184    0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2422    1.0881    3.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0501    2.1604    3.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1688    2.8265    1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8933    5.0570    1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0190    4.9791   -0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3674    6.0703    1.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2306    4.6600    2.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2957    4.7477    1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6873    4.7199   -1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5010    2.6761   -3.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979    1.7775    0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5677    2.3592   -2.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4520    1.8301   -1.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8818    4.0243   -1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6832    4.8864    0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4762    3.0615    0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0416    4.2133    0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585    4.7091   -2.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0289    5.0742   -1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5535    5.8557   -1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0343   -0.6108   -3.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7884   -1.0696   -1.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4297   -0.5872    2.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1923    0.8173    0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7776   -0.2764   -1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5506   -2.1360    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8308   -0.9312    0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9759   -3.8196    2.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6028   -2.9584   -2.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5878   -3.4358    0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7456   -4.4237   -0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7149   -2.9467   -0.6292 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  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 21 29  1  0
 29 35  1  0
 35 36  1  0
 35 34  1  0
 34 33  1  0
 33 32  1  0
 32 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 40 45  1  0
 45 46  2  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 59  1  0
 56 57  2  0
 56 58  2  0
 48 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 63 64  2  0
 32 30  1  0
 30 31  2  0
 63  5  1  0
 16 11  1  0
 28 23  1  0
 30 29  1  0
  1 65  1  0
  1 66  1  0
  1 67  1  0
  2 68  1  0
  2 69  1  0
  3 70  1  6
  4 71  1  0
  4 72  1  0
  4 73  1  0
  5 74  1  1
  8 75  1  0
  9 76  1  1
 10 77  1  0
 10 78  1  0
 12 79  1  0
 13 80  1  0
 14 81  1  0
 15 82  1  0
 16 83  1  0
 18 84  1  0
 18 85  1  0
 18 86  1  0
 21 87  1  1
 22 88  1  0
 22 89  1  0
 24 90  1  0
 25 91  1  0
 26 92  1  0
 27 93  1  0
 28 94  1  0
 35100  1  6
 36101  1  0
 34 98  1  0
 34 99  1  0
 33 96  1  0
 33 97  1  0
 32 95  1  1
 39102  1  0
 40103  1  1
 41104  1  0
 41105  1  0
 42106  1  0
 43107  1  0
 43108  1  0
 43109  1  0
 44110  1  0
 44111  1  0
 44112  1  0
 47113  1  0
 48114  1  6
 51115  1  0
 52116  1  6
 53117  1  0
 54118  1  0
 54119  1  0
 59120  1  0
 60121  1  6
 61122  1  0
 61123  1  0
 61124  1  0
M  END


  Mrv1652309092220122D          

 64 67  0  0  1  0            999 V2000
   10.9003    0.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1397    0.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4826    0.1353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5863   -0.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7220    0.4549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0151   -0.1066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8432   -0.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3949   -1.5269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0226   -0.9993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6098   -1.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0219   -2.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8469   -2.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2590   -3.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8461   -3.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0211   -3.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6090   -3.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6875   -0.2455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2837    0.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8796    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6073   -0.6212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7938    0.9781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1261    0.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2120   -0.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9655   -0.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0513   -1.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3836   -1.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6301   -1.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5443   -0.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0403    1.3141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9545    2.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6222    2.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010    2.4705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5333    1.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6191    1.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3726    0.8295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2007    0.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152    3.2910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7829    3.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6971    4.5962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5364    3.4397    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4506    4.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1183    4.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0324    5.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9400    4.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2041    3.9243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9576    3.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2129    4.3728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0434    2.7678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7111    3.2524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6253    4.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8718    4.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2930    4.5575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0465    4.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2071    5.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8748    5.8626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7890    6.6831    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7032    7.5036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6095    6.7689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9685    6.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7969    2.4318    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4646    2.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8827    1.6113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6362    1.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3039    1.7600    0.0000 O   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  6  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 32 30  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  6  0  0  0
 32 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  4  0  0  0
 38 40  1  0  0  0  0
 40 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 40 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  4  0  0  0
 46 48  1  0  0  0  0
 48 49  1  6  0  0  0
 49 50  2  0  0  0  0
 50 51  1  4  0  0  0
 50 52  1  0  0  0  0
 52 53  1  1  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  2  0  0  0  0
 56 59  1  0  0  0  0
 48 60  1  0  0  0  0
 60 61  1  1  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
  5 63  1  0  0  0  0
 63 64  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0288492

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@@H]1N=C(O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](CC2=CC=CC=C2)N2[C@H](O)CC[C@H](N=C(O)[C@H](CC(C)C)N=C(O)[C@@H](N=C(O)[C@H](O)COS(O)(=O)=O)[C@@H](C)OC1=O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C43H60N6O14S/c1-7-25(4)35-43(58)63-26(5)36(47-39(54)33(50)23-62-64(59,60)61)40(55)45-30(20-24(2)3)37(52)44-29-18-19-34(51)49(41(29)56)32(22-28-16-12-9-13-17-28)42(57)48(6)31(38(53)46-35)21-27-14-10-8-11-15-27/h8-17,24-26,29-36,50-51H,7,18-23H2,1-6H3,(H,44,52)(H,45,55)(H,46,53)(H,47,54)(H,59,60,61)/t25-,26+,29-,30-,31-,32-,33+,34+,35-,36-/m0/s1

> <INCHI_KEY>
UDBOCRPVXNYVSH-QSKNANTQSA-N

> <FORMULA>
C43H60N6O14S

> <MOLECULAR_WEIGHT>
917.04

> <EXACT_MASS>
916.38882181

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
92.64386361738889

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2,5-dibenzyl-8-[(2S)-butan-2-yl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid

> <JCHEM_LOGP>
2.997409235750445

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.7645253664789804

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.971878729721218

> <JCHEM_PKA_STRONGEST_BASIC>
0.8534538749084059

> <JCHEM_POLAR_SURFACE_AREA>
301.34

> <JCHEM_REFRACTIVITY>
228.95110000000017

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2,5-dibenzyl-8-[(2S)-butan-2-yl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      20.347   0.588   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.927   1.184   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.701   0.253   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.894  -1.275   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.281   0.849   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      14.961  -0.199   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      14.641  -1.705   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      15.670  -2.850   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      13.109  -1.865   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.338  -3.199   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.108  -4.533   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.648  -4.534   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.417  -5.868   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.646  -7.201   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.106  -7.200   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.337  -5.866   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      12.483  -0.458   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      13.596   0.606   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.975   0.294   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.467  -1.160   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.815   1.826   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.569   0.921   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.729  -0.610   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.136  -1.237   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.296  -2.769   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.049  -3.674   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.643  -3.047   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.483  -1.515   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       9.409   2.453   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       9.248   3.985   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.495   4.889   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.842   4.612   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.596   3.707   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.756   2.175   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.162   1.548   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.841   0.042   0.000  0.00  0.00           O+0
HETATM   37  N   UNK     0       7.682   6.143   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       8.928   7.048   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.768   8.579   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      10.335   6.421   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.174   7.952   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.421   8.857   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.261  10.389   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.437   8.654   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      11.581   7.325   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      12.987   6.698   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      13.464   8.163   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      13.148   5.167   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      14.394   6.071   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      14.234   7.603   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      12.827   8.230   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      15.480   8.507   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      16.887   7.880   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      15.320  10.039   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      16.566  10.943   0.000  0.00  0.00           O+0
HETATM   56  S   UNK     0      16.406  12.475   0.000  0.00  0.00           S+0
HETATM   57  O   UNK     0      16.246  14.007   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      17.938  12.635   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      14.875  12.315   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      14.554   4.539   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      15.801   5.444   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      14.714   3.008   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      16.121   2.381   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      17.367   3.285   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   63                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    9   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   29                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   21   30   35                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   29   36                                                  
CONECT   36   35                                                            
CONECT   37   32   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   40   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   60                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58   59                                             
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   56                                                            
CONECT   60   48   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63                                                       
CONECT   63   62    5   64                                                  
CONECT   64   63                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  134    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₆₀N₆O₁₄S

Average Mass

917.0400 Da

Monoisotopic Mass

916.38882 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1N=C(O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](CC2=CC=CC=C2)N2[C@H](O)CC[C@H](N=C(O)[C@H](CC(C)C)N=C(O)[C@@H](N=C(O)[C@H](O)COS(O)(=O)=O)[C@@H](C)OC1=O)C2=O

InChI Identifier

InChI=1S/C43H60N6O14S/c1-7-25(4)35-43(58)63-26(5)36(47-39(54)33(50)23-62-64(59,60)61)40(55)45-30(20-24(2)3)37(52)44-29-18-19-34(51)49(41(29)56)32(22-28-16-12-9-13-17-28)42(57)48(6)31(38(53)46-35)21-27-14-10-8-11-15-27/h8-17,24-26,29-36,50-51H,7,18-23H2,1-6H3,(H,44,52)(H,45,55)(H,46,53)(H,47,54)(H,59,60,61)/t25-,26+,29-,30-,31-,32-,33+,34+,35-,36-/m0/s1

InChI Key

UDBOCRPVXNYVSH-QSKNANTQSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Alpha-amino acid ester
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Delta-lactam
Piperidinone
Monocyclic benzene moiety
Monosaccharide
Piperidine
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Benzenoid
Tertiary carboxylic acid amide
Organic sulfuric acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid ester
Lactam
Lactone
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alkanolamine
Azacycle
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organopnictogen compound
Alcohol
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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

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

78438485

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

50923927

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r)-n-[(2s,5s,8s,11r,12s,15s,18s,21r)-2,5-dibenzyl-8-[(2s)-butan-2-yl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid (NP0288492)

MOL for NP0288492 ((2r)-n-[(2s,5s,8s,11r,12s,15s,18s,21r)-2,5-dibenzyl-8-[(2s)-butan-2-yl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid)

3D MOL for NP0288492 ((2r)-n-[(2s,5s,8s,11r,12s,15s,18s,21r)-2,5-dibenzyl-8-[(2s)-butan-2-yl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid)

3D SDF for NP0288492 ((2r)-n-[(2s,5s,8s,11r,12s,15s,18s,21r)-2,5-dibenzyl-8-[(2s)-butan-2-yl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid)

3D-SDF for NP0288492 ((2r)-n-[(2s,5s,8s,11r,12s,15s,18s,21r)-2,5-dibenzyl-8-[(2s)-butan-2-yl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid)

PDB for NP0288492 ((2r)-n-[(2s,5s,8s,11r,12s,15s,18s,21r)-2,5-dibenzyl-8-[(2s)-butan-2-yl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid)

3D PDB for NP0288492 ((2r)-n-[(2s,5s,8s,11r,12s,15s,18s,21r)-2,5-dibenzyl-8-[(2s)-butan-2-yl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid)

SMILES for NP0288492 ((2r)-n-[(2s,5s,8s,11r,12s,15s,18s,21r)-2,5-dibenzyl-8-[(2s)-butan-2-yl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid)

INCHI for NP0288492 ((2r)-n-[(2s,5s,8s,11r,12s,15s,18s,21r)-2,5-dibenzyl-8-[(2s)-butan-2-yl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid)

Structure for NP0288492 ((2r)-n-[(2s,5s,8s,11r,12s,15s,18s,21r)-2,5-dibenzyl-8-[(2s)-butan-2-yl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid)

3D Structure for NP0288492 ((2r)-n-[(2s,5s,8s,11r,12s,15s,18s,21r)-2,5-dibenzyl-8-[(2s)-butan-2-yl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid)