NP-MRD: Showing NP-Card for Avermectin B1b (NP0140553)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-06-29 21:39:59 UTC

Updated at

2022-06-29 21:39:59 UTC

NP-MRD ID

NP0140553

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Avermectin B1b

Description

Avermectin B1b belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Thus, avermectin B1B is considered to be a macrolide. Avermectin B1b is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Avermectin B1b is found in Streptomyces avermitilis. Avermectin B1b was first documented in 2020 (PMID: 33850941). Based on a literature review a small amount of articles have been published on avermectin B1b (PMID: 33709144) (PMID: 32323213).

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv1652306292223402D          

 61 67  0  0  1  0            999 V2000
    5.0301   -2.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7944   -1.7187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9075   -0.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2564   -0.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3695    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7184    0.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955    0.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849    1.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158    2.1656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8315    1.7461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5958    2.0567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6710    2.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9705    3.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2429    2.9901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5423    3.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2469    1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1338    0.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    1.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6624    1.3542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5492    0.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2004    0.0304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0873   -0.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3230   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2098   -1.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4455   -2.2252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3324   -3.0425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5681   -3.3531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4550   -4.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6907   -4.4809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0395   -3.9743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1527   -3.1571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9170   -2.8465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5015   -2.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2752   -4.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6241   -3.7784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8598   -4.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086   -3.5824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3218   -2.7652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0861   -2.4546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7372   -2.9611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1992   -1.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6706   -2.2586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -3.8930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068   -3.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5775   -5.2981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8132   -5.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8610   -2.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9647    0.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0778    1.1582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4267    1.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1910    1.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9553    2.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6064    1.7795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4933    0.9623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7290    0.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1444    0.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0313   -0.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9087    0.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3707    2.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9188    2.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  6  0  0  0
 13 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  1  0  0  0
 28 27  1  1  0  0  0
 28 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  1  0  0  0  0
 28 33  1  0  0  0  0
 32 34  1  6  0  0  0
 31 35  1  1  0  0  0
 36 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 40 42  1  6  0  0  0
 39 43  1  1  0  0  0
 38 44  1  6  0  0  0
 44 45  1  0  0  0  0
 30 46  1  6  0  0  0
 46 47  1  0  0  0  0
 25 48  1  0  0  0  0
 22 49  1  0  0  0  0
 50 49  1  6  0  0  0
 50 51  1  0  0  0  0
 20 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 50 56  1  0  0  0  0
 55 57  1  1  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 54 60  1  6  0  0  0
 10 61  1  1  0  0  0
M  END

     RDKit          3D

131137  0  0  0  0  0  0  0  0999 V2000
    9.6098    3.7564    0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0194    2.4891    0.5536 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1033    1.5058    0.9728 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6115    0.7815   -0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5954   -0.2631    0.1476 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2987    0.1354   -0.1686 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6781   -0.6087   -1.1422 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4255   -1.2539   -0.5380 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7191   -2.4921    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6006   -1.5245   -1.6560 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7518   -0.4196   -1.7790 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0270   -0.2948   -0.6653 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501   -0.2255   -0.7121 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1368    1.0737   -0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732    1.6718    1.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8269    1.8055   -0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    1.3356   -1.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2406    1.9841   -0.9538 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1760    1.8679    0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9428    0.7640    1.1818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1322    0.3294    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4203    1.4181   -0.6894 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6811    1.0393   -1.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6372    1.8881   -1.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4881    3.3280   -1.2471 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0556    4.1177   -2.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0163    3.5676   -1.0230 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6999    4.9808   -0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3755    5.3212    0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8089    6.0110   -1.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5744    2.6435   -0.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3585    1.5235   -1.5492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0549   -0.2047    1.5735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1129   -1.4485    2.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6304   -1.6950    3.2273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6905   -2.6375    1.3901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1441   -2.6360    1.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8879   -3.7273    1.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3261   -3.7753    2.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962   -4.8773    1.0079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1999   -4.6278   -0.3724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8656   -5.1249    1.5924 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1573   -5.9029    0.6496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3539   -4.9736   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7936   -4.2642    1.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5343   -4.0651    1.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0872   -2.8200    1.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1495   -1.6751    1.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0492   -1.4331   -0.1581 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3178   -2.6325   -0.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200   -3.9010    1.8751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8908   -3.8166    3.2381 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7221    0.7866   -1.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1093    0.3074   -2.2451 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9833   -0.3469   -3.4359 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619    0.1763   -4.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6513   -0.6260    1.4579 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8578   -0.6670    2.0770 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5908   -1.9921    1.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7915    0.4703    1.8299 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2514    1.0775    3.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3412    4.5182    0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5517    3.8206    2.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6264    4.0380    0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2783    1.9900    1.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2047    1.5367   -0.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5032    0.3425   -0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8092   -1.1470   -0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3052   -1.4051   -1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9739   -0.4857    0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0447   -3.3405   -0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4971   -2.2515    0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8068   -2.7445    0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2321   -0.5066   -2.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4273   -0.2570   -1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9253    2.7562    0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0555    1.6076    1.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6751    1.1425    1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8290    2.9174   -0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8991    1.7973   -2.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0661    0.2768   -1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0678    3.0963   -1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837    1.7756    0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5203    2.8556    0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4017    1.2123    2.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9966   -0.6017   -0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0590    0.2418    0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8522   -0.0124   -1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5880    1.5719   -2.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0717    3.5862   -0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2931    4.4380   -3.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7772    3.4986   -3.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6940    4.9578   -2.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4806    3.3538   -1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5904    4.9304   -0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4520    5.4678    0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9208    6.2608    1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0963    4.5105    1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1620    6.8689   -1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2915    5.5849   -2.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8092    6.3910   -1.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5902   -2.6120    0.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6150   -1.7780    2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4441   -4.5937    2.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9828   -4.0403    1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5818   -2.7937    2.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8241   -5.7872    1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9610   -4.0455   -0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9791   -5.7691    2.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9275   -4.2819   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6214   -5.5789   -0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1796   -4.9360    1.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5868   -2.8655    2.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668   -0.7659    1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1445   -1.3038   -0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8788   -2.2917   -1.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8803   -3.4075   -0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5760   -3.1501   -1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9007   -4.7080    3.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3531    1.4365   -2.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7527    1.2969   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7547    1.2034   -2.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7682    0.2338   -4.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5132   -0.5501   -5.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2332    1.1291   -4.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6333   -0.6284    3.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8574   -2.7880    2.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0874   -2.1069    0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3769   -2.0092    2.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7069    0.1608    1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1053    1.5325    2.8197 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
  8 10  1  0
 10 11  1  0
 11 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 11 12  1  0
 12 13  1  0
 13 49  1  0
 49 50  1  0
 49 48  1  0
 48 47  2  0
 47 46  1  0
 46 45  2  0
 45 44  1  0
 44 43  1  0
 43 42  1  0
 42 40  1  0
 40 41  1  0
 40 38  1  0
 38 39  1  0
 38 37  2  0
 37 36  1  0
 36 34  1  0
 34 35  2  0
 34 33  1  0
 33 20  1  0
 20 19  1  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 16 14  2  0
 14 15  1  0
 18 32  1  0
 22 32  1  6
 22 21  1  0
 22 31  1  0
 31 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 27 25  1  0
 25 26  1  0
 25 24  1  0
 24 23  2  0
 36 51  1  0
 51 52  1  1
  5 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  1  0
 60 61  1  0
 60  3  1  0
 54  7  1  0
 14 13  1  0
 23 22  1  0
 51 45  1  0
 51 42  1  0
 21 20  1  0
  1 62  1  0
  1 63  1  0
  1 64  1  0
  3 65  1  1
  4 66  1  0
  4 67  1  0
  5 68  1  6
  7 69  1  6
  8 70  1  1
  9 71  1  0
  9 72  1  0
  9 73  1  0
 11 74  1  6
 53120  1  0
 53121  1  0
 54122  1  6
 56123  1  0
 56124  1  0
 56125  1  0
 13 75  1  6
 49115  1  1
 50116  1  0
 50117  1  0
 50118  1  0
 48114  1  0
 47113  1  0
 46112  1  0
 44110  1  0
 44111  1  0
 42109  1  1
 40107  1  6
 41108  1  0
 39104  1  0
 39105  1  0
 39106  1  0
 37103  1  0
 36102  1  6
 20 85  1  1
 19 83  1  0
 19 84  1  0
 18 82  1  1
 17 80  1  0
 17 81  1  0
 16 79  1  0
 15 76  1  0
 15 77  1  0
 15 78  1  0
 21 86  1  0
 21 87  1  0
 27 94  1  6
 28 95  1  0
 29 96  1  0
 29 97  1  0
 29 98  1  0
 30 99  1  0
 30100  1  0
 30101  1  0
 25 90  1  1
 26 91  1  0
 26 92  1  0
 26 93  1  0
 24 89  1  0
 23 88  1  0
 52119  1  0
 58126  1  1
 59127  1  0
 59128  1  0
 59129  1  0
 60130  1  6
 61131  1  0
M  END

  Mrv1652306292223402D          

 61 67  0  0  1  0            999 V2000
    5.0301   -2.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7944   -1.7187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9075   -0.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2564   -0.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3695    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7184    0.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955    0.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849    1.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158    2.1656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8315    1.7461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5958    2.0567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6710    2.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9705    3.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2429    2.9901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5423    3.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2469    1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1338    0.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    1.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6624    1.3542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5492    0.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2004    0.0304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0873   -0.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3230   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2098   -1.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4455   -2.2252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3324   -3.0425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5681   -3.3531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4550   -4.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6907   -4.4809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0395   -3.9743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1527   -3.1571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9170   -2.8465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5015   -2.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2752   -4.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6241   -3.7784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8598   -4.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086   -3.5824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3218   -2.7652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0861   -2.4546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7372   -2.9611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1992   -1.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6706   -2.2586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -3.8930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068   -3.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5775   -5.2981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8132   -5.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8610   -2.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9647    0.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0778    1.1582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4267    1.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1910    1.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9553    2.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6064    1.7795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4933    0.9623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7290    0.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1444    0.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0313   -0.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9087    0.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3707    2.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9188    2.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  6  0  0  0
 13 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  1  0  0  0
 28 27  1  1  0  0  0
 28 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  1  0  0  0  0
 28 33  1  0  0  0  0
 32 34  1  6  0  0  0
 31 35  1  1  0  0  0
 36 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 40 42  1  6  0  0  0
 39 43  1  1  0  0  0
 38 44  1  6  0  0  0
 44 45  1  0  0  0  0
 30 46  1  6  0  0  0
 46 47  1  0  0  0  0
 25 48  1  0  0  0  0
 22 49  1  0  0  0  0
 50 49  1  6  0  0  0
 50 51  1  0  0  0  0
 20 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 50 56  1  0  0  0  0
 55 57  1  1  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 54 60  1  6  0  0  0
 10 61  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0140553

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@H](C[C@@H]2OC)O[C@H]2[C@@H](C)\C=C\C=C3/CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O[C@H]5C[C@@H](C\C=C2/C)O[C@@]2(C5)O[C@H](C(C)C)[C@@H](C)C=C2)[C@]34O)O[C@@H](C)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H70O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,16-18,24-25,27,29-30,32-44,48-49,51H,15,19-23H2,1-10H3/b12-11+,26-14+,31-13+/t25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m0/s1

> <INCHI_KEY>
ZFUKERYTFURFGA-PVVXTEPVSA-N

> <FORMULA>
C47H70O14

> <MOLECULAR_WEIGHT>
859.063

> <EXACT_MASS>
858.476556934

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       9.390  -3.788   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.816  -3.208   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.027  -1.683   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.812  -0.737   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.023   0.788   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.808   1.734   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.272   1.623   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.692   3.050   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.869   4.042   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.019   3.259   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.445   3.839   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.586   5.494   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.278   6.307   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.920   5.582   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.612   6.395   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.329   7.846   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.661   2.894   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      11.450   1.368   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      13.088   3.473   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      14.303   2.528   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.092   1.002   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.307   0.057   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.096  -1.469   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.670  -2.049   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.458  -3.574   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.032  -4.154   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      11.820  -5.679   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.394  -6.259   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.183  -7.785   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.756  -8.364   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.540  -7.419   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.752  -5.893   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.178  -5.313   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.536  -4.948   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.114  -7.999   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.898  -7.053   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.472  -7.633   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.256  -6.687   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.467  -5.162   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.894  -4.582   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.109  -5.527   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.105  -3.056   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.252  -4.216   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.829  -7.267   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.386  -6.321   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       8.545  -9.890   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       7.118 -10.470   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.674  -4.520   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      16.734   0.637   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      16.945   2.162   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      15.730   3.108   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      17.156   3.687   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      18.583   4.267   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      19.799   3.322   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      19.587   1.796   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      18.161   1.216   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      20.803   0.851   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      20.592  -0.675   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      22.230   1.430   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      21.225   3.902   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       9.182   4.791   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   26                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9    6   11   61                                             
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14                                                            
CONECT   16   13                                                            
CONECT   17   11   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   51                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   49                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   48                                                  
CONECT   26   25    2   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   46                                                  
CONECT   31   30   32   35                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   28                                                       
CONECT   34   32                                                            
CONECT   35   31   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   44                                                  
CONECT   39   38   40   43                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40   36                                                       
CONECT   42   40                                                            
CONECT   43   39                                                            
CONECT   44   38   45                                                       
CONECT   45   44                                                            
CONECT   46   30   47                                                       
CONECT   47   46                                                            
CONECT   48   25                                                            
CONECT   49   22   50                                                       
CONECT   50   49   51   52   56                                             
CONECT   51   50   20                                                       
CONECT   52   50   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   60                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55   50                                                       
CONECT   57   55   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   54                                                            
CONECT   61   10                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  134    0
END

View in JSmol

Synonyms

Value	Source
(2AE,4E,5's,6S,6'r,7S,8E,11R,13S,15S,17ar,20R,20ar,20BS)-20,20b-dihydroxy-6'-isopropyl-5',6,8,19-tetramethyl-17-oxo-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-PQ][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside	ChEBI
Abamectin component b1b	ChEBI
(2AE,4E,5's,6S,6'r,7S,8E,11R,13S,15S,17ar,20R,20ar,20BS)-20,20b-dihydroxy-6'-isopropyl-5',6,8,19-tetramethyl-17-oxo-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-PQ][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-a-L-arabino-hexopyranosyl)-3-O-methyl-a-L-arabino-hexopyranoside	Generator
(2AE,4E,5's,6S,6'r,7S,8E,11R,13S,15S,17ar,20R,20ar,20BS)-20,20b-dihydroxy-6'-isopropyl-5',6,8,19-tetramethyl-17-oxo-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-PQ][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-α-L-arabino-hexopyranosyl)-3-O-methyl-α-L-arabino-hexopyranoside	Generator

Chemical Formula

C₄₇H₇₀O₁₄

Average Mass

859.0630 Da

Monoisotopic Mass

858.47656 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@H](C[C@@H]2OC)O[C@H]2[C@@H](C)\C=C\C=C3/CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O[C@H]5C[C@@H](C\C=C2/C)O[C@@]2(C5)O[C@H](C(C)C)[C@@H](C)C=C2)[C@]34O)O[C@@H](C)[C@@H]1O

InChI Identifier

InChI=1S/C47H70O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,16-18,24-25,27,29-30,32-44,48-49,51H,15,19-23H2,1-10H3/b12-11+,26-14+,31-13+/t25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m0/s1

InChI Key

ZFUKERYTFURFGA-PVVXTEPVSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces avermitilis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Disaccharide
Glycosyl compound
O-glycosyl compound
Ketal
Oxane
Pyran
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Lactone
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organic oxygen compound
Alcohol
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

avermectin (CHEBI:29537 )
Macrolides and lactone polyketides (C11967 )
Macrolides and lactone polyketides (LMPK04000020 )

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

16735635

KEGG Compound ID

C11967

BioCyc ID

CPD-12964

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6858005

PDB ID

Not Available

ChEBI ID

29537

Good Scents ID

Not Available

References

General References

Siddique S, Ashraf Qureshi F: Kinetics of Avermectin B1b Production by Streptomyces avermitilis 41445 UV 45(m)3 in Shake Flask Culture. Iran J Biotechnol. 2020 Jul 1;18(3):e2356. doi: 10.30498/IJB.2020.2356. eCollection 2020 Jul. [PubMed:33850941 ]
Abd Elhalim EM, Amin MA, Ali MA: Simultaneous Determination of Abamectin and Closantel in Veterinary Formulation by Validated HPLC Method. J Chromatogr Sci. 2021 Apr 21;59(5):445-451. doi: 10.1093/chromsci/bmab023. [PubMed:33709144 ]
Osman YA, Aldesuquy HS, Younis SA, Hussein S: Characterization and optimization of abamectin-a powerful antiparasitic from a local Streptomyces avermitilis isolate. Folia Microbiol (Praha). 2020 Apr 23. pii: 10.1007/s12223-020-00779-4. doi: 10.1007/s12223-020-00779-4. [PubMed:32323213 ]

Showing NP-Card for Avermectin B1b (NP0140553)

MOL for NP0140553 (Avermectin B1b)

3D MOL for NP0140553 (Avermectin B1b)

3D SDF for NP0140553 (Avermectin B1b)

3D-SDF for NP0140553 (Avermectin B1b)

PDB for NP0140553 (Avermectin B1b)

3D PDB for NP0140553 (Avermectin B1b)

SMILES for NP0140553 (Avermectin B1b)

INCHI for NP0140553 (Avermectin B1b)

Structure for NP0140553 (Avermectin B1b)

3D Structure for NP0140553 (Avermectin B1b)