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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:21:31 UTC

Update Date

2021-09-26 23:03:59 UTC

HMDB ID

HMDB0251763

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Emamectin

Description

Emamectin belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. Based on a literature review very few articles have been published on Emamectin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Emamectin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Emamectin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112111212D          

 63 69  0  0  0  0            999 V2000
   10.9458    4.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8327    3.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0684    3.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4172    3.6098    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  0  0  0  0  0  0  0  0  0  0
   10.4933    0.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7290    0.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0778    1.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1910    1.9754    0.0000 O   0  0  0  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
    7.6624    1.3542    0.0000 C   0  0  0  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  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
    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  0  0  0  0  0  0  0  0  0  0
    5.7944   -1.7187    0.0000 C   0  0  0  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  0  0  0  0  0  0  0  0  0  0
    4.8315    1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5958    2.0567    0.0000 C   0  0  0  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  0  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
    4.9188    2.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0301   -2.0293    0.0000 C   0  0  0  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  0  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  0  0  0  0  0  0  0  0  0  0
    4.0395   -3.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1527   -3.1571    0.0000 C   0  0  0  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
    3.1621   -5.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3978   -5.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2847   -6.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9358   -6.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7001   -6.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8132   -5.6087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3513   -6.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8227   -7.5538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584   -7.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5204   -6.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4072   -7.3578    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
    5.2287   -5.8047    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
   11.3707    2.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 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
  9 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 16  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  4  0  0  0
 21 22  2  0  0  0  0
 23 22  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 12 37  1  0  0  0  0
 28 38  1  0  0  0  0
 20 39  1  0  0  0  0
 19 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 41 46  1  0  0  0  0
 45 47  1  0  0  0  0
 44 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 49 54  1  0  0  0  0
 53 55  1  0  0  0  0
 52 56  1  0  0  0  0
 56 57  1  0  0  0  0
 51 58  1  0  0  0  0
 58 59  1  0  0  0  0
 43 60  1  0  0  0  0
 60 61  1  0  0  0  0
 18 62  1  0  0  0  0
  6 63  1  0  0  0  0
M  END

HMDB0251764
     RDKit          3D
Emamectin B1a
138144  0  0  0  0  0  0  0  0999 V2000
   -7.0294   -6.8011   -0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6932   -5.4970   -0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6940   -4.3649   -0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2631   -4.2856   -1.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3684   -3.0666    0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4832   -1.9974    0.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6351   -1.8706    1.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0661   -2.4270    2.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2071   -3.0188    2.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1113   -3.1404    1.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2183   -2.0854    1.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4578   -0.3837    1.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7861    0.3302    0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0408   -0.7367   -0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4359   -1.7840    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4662   -1.2626    1.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739   -1.7204    1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135   -1.4734    0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5640   -2.7209   -0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111   -0.2211   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7106    0.0250    0.1909 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931    0.2574    0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5822   -0.3125    1.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7379    0.5167    2.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6598   -0.1244    2.9073 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8696    0.4187    4.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3982    1.2637    0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0856    0.3778    0.1458 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4705    0.5746    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0576    0.7553   -1.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9664   -0.4450   -1.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1951   -1.5988   -1.2301 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1538   -2.3681   -2.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0798   -0.4658   -0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1234    0.4446   -0.8155 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7656    0.1055   -2.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4706   -0.1777    0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1777   -1.0272    1.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0905   -0.4838    0.8731 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3488    2.0723    0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5077    1.9643   -1.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0670    1.6720    0.5938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3434    1.0133   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3419    1.9514   -1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934    1.7107    1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6045    2.9712    1.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7936    4.1400    0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6836    4.5046   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3028    5.1776   -1.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0460    4.4023   -2.5126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3221    4.4343   -1.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1299    3.2859   -2.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4877    2.0720   -2.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4236    3.3478   -1.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6860    3.1278   -2.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3995    3.5944   -0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0894    3.8179    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8658    2.5607    1.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5486    2.6635    2.2884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9322    1.2983    0.5912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1143    4.5260   -0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4157    5.9562   -0.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4619   -2.5388    0.8124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1191   -7.0337   -0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9028   -6.7840   -1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7692   -7.6005   -0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5744   -5.3467   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9717   -5.7802    0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8508   -4.6317    0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4617   -5.0229   -1.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8759   -3.2896   -1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1269   -4.4828   -2.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1224   -2.8693   -0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3714   -2.3167    3.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5235   -3.4327    3.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6413   -4.0999    1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8799   -2.3459    2.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8373   -2.2584    0.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8270   -1.0698    1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9241   -0.1838    2.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4788    0.0253    1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6314    0.6298   -0.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2425   -0.3320   -1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7224   -1.2867   -1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8430   -2.4556   -0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5401   -0.1841    1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8720   -1.7031    2.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7611   -2.4708    1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6474   -2.5166   -0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448   -3.0576   -1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328   -3.5680    0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5286   -0.4542   -1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6000    0.1090   -0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8051   -0.2864    2.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9524   -1.3454    1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3671    1.3781    2.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6373   -0.2028    4.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9681    0.3807    4.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2727    1.4491    4.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1194    1.9656    1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6543    1.4616    0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3013    0.8556   -1.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7513    1.6480   -1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3483   -0.4257   -2.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1666   -2.6705   -2.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5411   -3.2741   -2.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6802   -1.8413   -3.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5452   -1.4979   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7548    1.4131   -0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7384    0.6385   -2.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9179   -0.9885   -2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1612    0.4544   -2.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6330    0.8787    1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5074   -1.8994    2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3811   -0.4864    2.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1175   -1.4078    1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4123    3.1463    0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5061    2.0430   -1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1014    2.8458   -1.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9654    1.0333   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500    0.8370   -0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632    2.3148   -1.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8751    2.7800   -0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1455    1.4286   -1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5066    0.9928    1.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5387    3.2352    2.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0352    4.9124    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6968    6.2169   -1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740    5.1502   -1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8017    5.3451   -2.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3178    3.4707   -3.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0728    1.3989   -2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6929    2.1797   -3.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5269    6.0373    0.7162 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
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 62138  1  0
M  END


  Mrv1652309112111212D          

 63 69  0  0  0  0            999 V2000
   10.9458    4.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8327    3.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0684    3.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4172    3.6098    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  0  0  0  0  0  0  0  0  0  0
   10.4933    0.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7290    0.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0778    1.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1910    1.9754    0.0000 O   0  0  0  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
    7.6624    1.3542    0.0000 C   0  0  0  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  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
    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  0  0  0  0  0  0  0  0  0  0
    5.7944   -1.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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  0  0  0  0  0  0  0  0  0  0
    4.8315    1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5958    2.0567    0.0000 C   0  0  0  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  0  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
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    5.0301   -2.0293    0.0000 C   0  0  0  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  0  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  0  0  0  0  0  0  0  0  0  0
    4.0395   -3.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1527   -3.1571    0.0000 C   0  0  0  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
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    2.3978   -5.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2847   -6.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9358   -6.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8132   -5.6087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3513   -6.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8227   -7.5538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584   -7.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5204   -6.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5775   -5.2981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8610   -2.4212    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 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
  9 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 16  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  4  0  0  0
 21 22  2  0  0  0  0
 23 22  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 12 37  1  0  0  0  0
 28 38  1  0  0  0  0
 20 39  1  0  0  0  0
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 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 41 46  1  0  0  0  0
 45 47  1  0  0  0  0
 44 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 49 54  1  0  0  0  0
 53 55  1  0  0  0  0
 52 56  1  0  0  0  0
 56 57  1  0  0  0  0
 51 58  1  0  0  0  0
 58 59  1  0  0  0  0
 43 60  1  0  0  0  0
 60 61  1  0  0  0  0
 18 62  1  0  0  0  0
  6 63  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251763

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C1OC2(CC3CC(CC=C(C)C(OC4CC(OC)C(OC5CC(OC)C(NC)C(C)O5)C(C)O4)C(C)C=CC=C4COC5C(O)C(C)=CC(C(=O)O3)C45O)O2)C=CC1C

> <INCHI_IDENTIFIER>
InChI=1S/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3

> <INCHI_KEY>
CXEGAUYXQAKHKJ-UHFFFAOYSA-N

> <FORMULA>
C49H75NO13

> <MOLECULAR_WEIGHT>
886.133

> <EXACT_MASS>
885.523841479

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
98.46360218405553

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(butan-2-yl)-21',24'-dihydroxy-12'-[(4-methoxy-5-{[4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]-5,11',13',22'-tetramethyl-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
6.174131521999999

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.665913369826502

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.55378699020881

> <JCHEM_PKA_STRONGEST_BASIC>
9.34054985091964

> <JCHEM_POLAR_SURFACE_AREA>
161.86

> <JCHEM_REFRACTIVITY>
237.61190000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
21',24'-dihydroxy-12'-[(4-methoxy-5-{[4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]-5,11',13',22'-tetramethyl-6-(sec-butyl)-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251764
     RDKit          3D
Emamectin B1a
138144  0  0  0  0  0  0  0  0999 V2000
   -7.0294   -6.8011   -0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6932   -5.4970   -0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6940   -4.3649   -0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      20.432   7.898   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.221   6.373   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.794   5.793   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.579   6.738   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.583   4.267   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.799   3.322   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.587   1.796   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.161   1.216   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.945   2.162   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      17.156   3.687   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      15.730   3.108   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.303   2.528   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.092   1.002   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.307   0.057   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      16.734   0.637   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      15.096  -1.469   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.670  -2.049   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.458  -3.574   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.032  -4.154   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.816  -3.208   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.027  -1.683   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.812  -0.737   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.023   0.788   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.808   1.734   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.272   1.623   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.692   3.050   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.869   4.042   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.019   3.259   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.445   3.839   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.586   5.494   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.278   6.307   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.920   5.582   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.612   6.395   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.329   7.846   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.661   2.894   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      11.450   1.368   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      13.088   3.473   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       9.182   4.791   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.390  -3.788   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      11.820  -5.679   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      10.394  -6.259   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.183  -7.785   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.756  -8.364   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.540  -7.419   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.752  -5.893   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       9.178  -5.313   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       6.536  -4.948   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       6.114  -7.999   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       5.903  -9.524   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.476 -10.104   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.265 -11.629   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.480 -12.575   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.907 -11.995   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       7.118 -10.470   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       8.122 -12.941   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0       5.269 -14.100   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0       3.842 -14.680   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       2.838 -12.209   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       2.627 -13.735   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       8.545  -9.890   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       9.760 -10.835   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      14.674  -4.520   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      21.225   3.902   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10                                                  
CONECT    6    5    7   63                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   15                                             
CONECT   10    9    5                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13   37                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14    9                                                       
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   62                                                  
CONECT   19   18   20   40                                                  
CONECT   20   19   21   39                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   24   29   38                                             
CONECT   29   28   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   27   33                                                  
CONECT   33   32                                                            
CONECT   34   31                                                            
CONECT   35   29   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   12                                                       
CONECT   38   28                                                            
CONECT   39   20                                                            
CONECT   40   19   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   60                                                  
CONECT   44   43   45   48                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45   41                                                       
CONECT   47   45                                                            
CONECT   48   44   49                                                       
CONECT   49   48   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   58                                                  
CONECT   52   51   53   56                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53   49                                                       
CONECT   55   53                                                            
CONECT   56   52   57                                                       
CONECT   57   56                                                            
CONECT   58   51   59                                                       
CONECT   59   58                                                            
CONECT   60   43   61                                                       
CONECT   61   60                                                            
CONECT   62   18                                                            
CONECT   63    6                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  138    0
END

COMPND    HMDB0251764
HETATM    1  C1  UNL     1      -7.029  -6.801  -0.703  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.693  -5.497  -0.207  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.694  -4.365  -0.257  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.263  -4.286  -1.728  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.368  -3.067   0.121  1.00  0.00           C  
HETATM    6  O1  UNL     1      -6.483  -1.997   0.081  1.00  0.00           O  
HETATM    7  C6  UNL     1      -5.635  -1.871   1.132  1.00  0.00           C  
HETATM    8  C7  UNL     1      -6.066  -2.427   2.427  1.00  0.00           C  
HETATM    9  C8  UNL     1      -7.207  -3.019   2.579  1.00  0.00           C  
HETATM   10  C9  UNL     1      -8.111  -3.140   1.409  1.00  0.00           C  
HETATM   11  C10 UNL     1      -9.218  -2.085   1.474  1.00  0.00           C  
HETATM   12  C11 UNL     1      -5.458  -0.384   1.380  1.00  0.00           C  
HETATM   13  C12 UNL     1      -4.786   0.330   0.195  1.00  0.00           C  
HETATM   14  C13 UNL     1      -4.041  -0.737  -0.576  1.00  0.00           C  
HETATM   15  C14 UNL     1      -3.436  -1.784   0.324  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.466  -1.263   1.338  1.00  0.00           C  
HETATM   17  C16 UNL     1      -1.074  -1.720   1.200  1.00  0.00           C  
HETATM   18  C17 UNL     1      -0.113  -1.473   0.389  1.00  0.00           C  
HETATM   19  C18 UNL     1       0.564  -2.721  -0.188  1.00  0.00           C  
HETATM   20  C19 UNL     1       0.511  -0.221  -0.107  1.00  0.00           C  
HETATM   21  O2  UNL     1       1.711   0.025   0.191  1.00  0.00           O  
HETATM   22  C20 UNL     1       2.893   0.257   0.442  1.00  0.00           C  
HETATM   23  C21 UNL     1       3.582  -0.312   1.662  1.00  0.00           C  
HETATM   24  C22 UNL     1       4.738   0.517   2.132  1.00  0.00           C  
HETATM   25  O3  UNL     1       5.660  -0.124   2.907  1.00  0.00           O  
HETATM   26  C23 UNL     1       5.870   0.419   4.155  1.00  0.00           C  
HETATM   27  C24 UNL     1       5.398   1.264   0.948  1.00  0.00           C  
HETATM   28  O4  UNL     1       6.086   0.378   0.146  1.00  0.00           O  
HETATM   29  C25 UNL     1       7.470   0.575   0.157  1.00  0.00           C  
HETATM   30  C26 UNL     1       8.058   0.755  -1.189  1.00  0.00           C  
HETATM   31  C27 UNL     1       8.966  -0.445  -1.484  1.00  0.00           C  
HETATM   32  O5  UNL     1       8.195  -1.599  -1.230  1.00  0.00           O  
HETATM   33  C28 UNL     1       8.154  -2.368  -2.368  1.00  0.00           C  
HETATM   34  C29 UNL     1      10.080  -0.466  -0.461  1.00  0.00           C  
HETATM   35  N1  UNL     1      11.123   0.445  -0.816  1.00  0.00           N  
HETATM   36  C30 UNL     1      11.766   0.106  -2.067  1.00  0.00           C  
HETATM   37  C31 UNL     1       9.471  -0.178   0.877  1.00  0.00           C  
HETATM   38  C32 UNL     1      10.178  -1.027   1.933  1.00  0.00           C  
HETATM   39  O6  UNL     1       8.091  -0.484   0.873  1.00  0.00           O  
HETATM   40  C33 UNL     1       4.349   2.072   0.241  1.00  0.00           C  
HETATM   41  C34 UNL     1       4.508   1.964  -1.246  1.00  0.00           C  
HETATM   42  O7  UNL     1       3.067   1.672   0.594  1.00  0.00           O  
HETATM   43  C35 UNL     1      -0.343   1.013  -0.140  1.00  0.00           C  
HETATM   44  C36 UNL     1       0.342   1.951  -1.151  1.00  0.00           C  
HETATM   45  C37 UNL     1      -0.493   1.711   1.134  1.00  0.00           C  
HETATM   46  C38 UNL     1      -0.604   2.971   1.378  1.00  0.00           C  
HETATM   47  C39 UNL     1      -0.794   4.140   0.550  1.00  0.00           C  
HETATM   48  C40 UNL     1      -1.684   4.505  -0.324  1.00  0.00           C  
HETATM   49  C41 UNL     1      -1.303   5.178  -1.647  1.00  0.00           C  
HETATM   50  O8  UNL     1      -2.046   4.402  -2.513  1.00  0.00           O  
HETATM   51  C42 UNL     1      -3.322   4.434  -1.952  1.00  0.00           C  
HETATM   52  C43 UNL     1      -4.130   3.286  -2.429  1.00  0.00           C  
HETATM   53  O9  UNL     1      -3.488   2.072  -2.365  1.00  0.00           O  
HETATM   54  C44 UNL     1      -5.424   3.348  -1.704  1.00  0.00           C  
HETATM   55  C45 UNL     1      -6.686   3.128  -2.471  1.00  0.00           C  
HETATM   56  C46 UNL     1      -5.400   3.594  -0.422  1.00  0.00           C  
HETATM   57  C47 UNL     1      -4.089   3.818   0.340  1.00  0.00           C  
HETATM   58  C48 UNL     1      -3.866   2.561   1.030  1.00  0.00           C  
HETATM   59  O10 UNL     1      -3.549   2.663   2.288  1.00  0.00           O  
HETATM   60  O11 UNL     1      -3.932   1.298   0.591  1.00  0.00           O  
HETATM   61  C49 UNL     1      -3.114   4.526  -0.449  1.00  0.00           C  
HETATM   62  O12 UNL     1      -3.416   5.956  -0.266  1.00  0.00           O  
HETATM   63  O13 UNL     1      -4.462  -2.539   0.812  1.00  0.00           O  
HETATM   64  H1  UNL     1      -6.119  -7.034  -0.144  1.00  0.00           H  
HETATM   65  H2  UNL     1      -6.903  -6.784  -1.805  1.00  0.00           H  
HETATM   66  H3  UNL     1      -7.769  -7.601  -0.495  1.00  0.00           H  
HETATM   67  H4  UNL     1      -8.574  -5.347  -0.855  1.00  0.00           H  
HETATM   68  H5  UNL     1      -7.972  -5.780   0.855  1.00  0.00           H  
HETATM   69  H6  UNL     1      -5.851  -4.632   0.376  1.00  0.00           H  
HETATM   70  H7  UNL     1      -5.462  -5.023  -1.878  1.00  0.00           H  
HETATM   71  H8  UNL     1      -5.876  -3.290  -1.972  1.00  0.00           H  
HETATM   72  H9  UNL     1      -7.127  -4.483  -2.388  1.00  0.00           H  
HETATM   73  H10 UNL     1      -8.122  -2.869  -0.685  1.00  0.00           H  
HETATM   74  H11 UNL     1      -5.371  -2.317   3.268  1.00  0.00           H  
HETATM   75  H12 UNL     1      -7.523  -3.433   3.550  1.00  0.00           H  
HETATM   76  H13 UNL     1      -8.641  -4.100   1.492  1.00  0.00           H  
HETATM   77  H14 UNL     1      -9.880  -2.346   2.337  1.00  0.00           H  
HETATM   78  H15 UNL     1      -9.837  -2.258   0.562  1.00  0.00           H  
HETATM   79  H16 UNL     1      -8.827  -1.070   1.505  1.00  0.00           H  
HETATM   80  H17 UNL     1      -4.924  -0.184   2.334  1.00  0.00           H  
HETATM   81  H18 UNL     1      -6.479   0.025   1.523  1.00  0.00           H  
HETATM   82  H19 UNL     1      -5.631   0.630  -0.456  1.00  0.00           H  
HETATM   83  H20 UNL     1      -3.242  -0.332  -1.205  1.00  0.00           H  
HETATM   84  H21 UNL     1      -4.722  -1.287  -1.268  1.00  0.00           H  
HETATM   85  H22 UNL     1      -2.843  -2.456  -0.364  1.00  0.00           H  
HETATM   86  H23 UNL     1      -2.540  -0.184   1.553  1.00  0.00           H  
HETATM   87  H24 UNL     1      -2.872  -1.703   2.314  1.00  0.00           H  
HETATM   88  H25 UNL     1      -0.761  -2.471   1.987  1.00  0.00           H  
HETATM   89  H26 UNL     1       1.647  -2.517  -0.334  1.00  0.00           H  
HETATM   90  H27 UNL     1       0.045  -3.058  -1.106  1.00  0.00           H  
HETATM   91  H28 UNL     1       0.533  -3.568   0.511  1.00  0.00           H  
HETATM   92  H29 UNL     1       0.529  -0.454  -1.246  1.00  0.00           H  
HETATM   93  H30 UNL     1       3.600   0.109  -0.455  1.00  0.00           H  
HETATM   94  H31 UNL     1       2.805  -0.286   2.475  1.00  0.00           H  
HETATM   95  H32 UNL     1       3.952  -1.345   1.484  1.00  0.00           H  
HETATM   96  H33 UNL     1       4.367   1.378   2.774  1.00  0.00           H  
HETATM   97  H34 UNL     1       6.637  -0.203   4.665  1.00  0.00           H  
HETATM   98  H35 UNL     1       4.968   0.381   4.802  1.00  0.00           H  
HETATM   99  H36 UNL     1       6.273   1.449   4.131  1.00  0.00           H  
HETATM  100  H37 UNL     1       6.119   1.966   1.395  1.00  0.00           H  
HETATM  101  H38 UNL     1       7.654   1.462   0.832  1.00  0.00           H  
HETATM  102  H39 UNL     1       7.301   0.856  -1.983  1.00  0.00           H  
HETATM  103  H40 UNL     1       8.751   1.648  -1.184  1.00  0.00           H  
HETATM  104  H41 UNL     1       9.348  -0.426  -2.519  1.00  0.00           H  
HETATM  105  H42 UNL     1       9.167  -2.671  -2.666  1.00  0.00           H  
HETATM  106  H43 UNL     1       7.541  -3.274  -2.136  1.00  0.00           H  
HETATM  107  H44 UNL     1       7.680  -1.841  -3.229  1.00  0.00           H  
HETATM  108  H45 UNL     1      10.545  -1.498  -0.460  1.00  0.00           H  
HETATM  109  H46 UNL     1      10.755   1.413  -0.924  1.00  0.00           H  
HETATM  110  H47 UNL     1      12.738   0.639  -2.133  1.00  0.00           H  
HETATM  111  H48 UNL     1      11.918  -0.989  -2.165  1.00  0.00           H  
HETATM  112  H49 UNL     1      11.161   0.454  -2.940  1.00  0.00           H  
HETATM  113  H50 UNL     1       9.633   0.879   1.170  1.00  0.00           H  
HETATM  114  H51 UNL     1       9.507  -1.899   2.147  1.00  0.00           H  
HETATM  115  H52 UNL     1      10.381  -0.486   2.857  1.00  0.00           H  
HETATM  116  H53 UNL     1      11.117  -1.408   1.530  1.00  0.00           H  
HETATM  117  H54 UNL     1       4.412   3.146   0.510  1.00  0.00           H  
HETATM  118  H55 UNL     1       3.506   2.043  -1.746  1.00  0.00           H  
HETATM  119  H56 UNL     1       5.101   2.846  -1.622  1.00  0.00           H  
HETATM  120  H57 UNL     1       4.965   1.033  -1.581  1.00  0.00           H  
HETATM  121  H58 UNL     1      -1.350   0.837  -0.554  1.00  0.00           H  
HETATM  122  H59 UNL     1      -0.363   2.315  -1.922  1.00  0.00           H  
HETATM  123  H60 UNL     1       0.875   2.780  -0.636  1.00  0.00           H  
HETATM  124  H61 UNL     1       1.146   1.429  -1.724  1.00  0.00           H  
HETATM  125  H62 UNL     1      -0.507   0.993   1.986  1.00  0.00           H  
HETATM  126  H63 UNL     1      -0.539   3.235   2.470  1.00  0.00           H  
HETATM  127  H64 UNL     1       0.035   4.912   0.722  1.00  0.00           H  
HETATM  128  H65 UNL     1      -1.697   6.217  -1.602  1.00  0.00           H  
HETATM  129  H66 UNL     1      -0.274   5.150  -1.916  1.00  0.00           H  
HETATM  130  H67 UNL     1      -3.802   5.345  -2.395  1.00  0.00           H  
HETATM  131  H68 UNL     1      -4.318   3.471  -3.519  1.00  0.00           H  
HETATM  132  H69 UNL     1      -4.073   1.399  -2.803  1.00  0.00           H  
HETATM  133  H70 UNL     1      -6.693   2.180  -3.026  1.00  0.00           H  
HETATM  134  H71 UNL     1      -6.823   4.000  -3.169  1.00  0.00           H  
HETATM  135  H72 UNL     1      -7.576   3.146  -1.819  1.00  0.00           H  
HETATM  136  H73 UNL     1      -6.359   3.630   0.081  1.00  0.00           H  
HETATM  137  H74 UNL     1      -4.488   4.537   1.139  1.00  0.00           H  
HETATM  138  H75 UNL     1      -3.527   6.037   0.716  1.00  0.00           H  
CONECT    1    2   64   65   66
CONECT    2    3   67   68
CONECT    3    4    5   69
CONECT    4   70   71   72
CONECT    5    6   10   73
CONECT    6    7
CONECT    7    8   12   63
CONECT    8    9    9   74
CONECT    9   10   75
CONECT   10   11   76
CONECT   11   77   78   79
CONECT   12   13   80   81
CONECT   13   14   60   82
CONECT   14   15   83   84
CONECT   15   16   63   85
CONECT   16   17   86   87
CONECT   17   18   18   88
CONECT   18   19   20
CONECT   19   89   90   91
CONECT   20   21   43   92
CONECT   21   22
CONECT   22   23   42   93
CONECT   23   24   94   95
CONECT   24   25   27   96
CONECT   25   26
CONECT   26   97   98   99
CONECT   27   28   40  100
CONECT   28   29
CONECT   29   30   39  101
CONECT   30   31  102  103
CONECT   31   32   34  104
CONECT   32   33
CONECT   33  105  106  107
CONECT   34   35   37  108
CONECT   35   36  109
CONECT   36  110  111  112
CONECT   37   38   39  113
CONECT   38  114  115  116
CONECT   40   41   42  117
CONECT   41  118  119  120
CONECT   43   44   45  121
CONECT   44  122  123  124
CONECT   45   46   46  125
CONECT   46   47  126
CONECT   47   48   48  127
CONECT   48   49   61
CONECT   49   50  128  129
CONECT   50   51
CONECT   51   52   61  130
CONECT   52   53   54  131
CONECT   53  132
CONECT   54   55   56   56
CONECT   55  133  134  135
CONECT   56   57  136
CONECT   57   58   61  137
CONECT   58   59   59   60
CONECT   61   62
CONECT   62  138
END

HMDB0251764
     RDKit          3D
Emamectin B1a
138144  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4''-Epi-methylamino-4''-deoxyavermectin b1	MeSH
4''-Epiacetylamino-4''-deoxyavermectin b1, (4''r)-isomer	MeSH
4''-Epiacetylamino-4''-deoxyavermectin b1	MeSH

Chemical Formula

C₄₉H₇₅NO₁₃

Average Molecular Weight

886.133

Monoisotopic Molecular Weight

885.523841479

IUPAC Name

6-(butan-2-yl)-21',24'-dihydroxy-12'-[(4-methoxy-5-{[4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]-5,11',13',22'-tetramethyl-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one

Traditional Name

21',24'-dihydroxy-12'-[(4-methoxy-5-{[4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]-5,11',13',22'-tetramethyl-6-(sec-butyl)-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one

CAS Registry Number

Not Available

SMILES

CCC(C)C1OC2(CC3CC(CC=C(C)C(OC4CC(OC)C(OC5CC(OC)C(NC)C(C)O5)C(C)O4)C(C)C=CC=C4COC5C(O)C(C)=CC(C(=O)O3)C45O)O2)C=CC1C

InChI Identifier

InChI=1S/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3

InChI Key

CXEGAUYXQAKHKJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminoglycosides

Alternative Parents

Substituents

Aminoglycoside core
Macrolide
Glycosyl compound
O-glycosyl compound
Ketal
Monosaccharide
Oxane
Pyran
Oxolane
Tertiary alcohol
Secondary alcohol
Amino acid or derivatives
Lactone
Carboxylic acid ester
Secondary amine
Acetal
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Ether
Secondary aliphatic amine
Dialkyl ether
Alcohol
Organopnictogen compound
Organic oxide
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Amine
Organonitrogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.16	ALOGPS
logP	6.17	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	12.55	ChemAxon
pKa (Strongest Basic)	9.34	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	161.86 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	237.61 m³·mol⁻¹	ChemAxon
Polarizability	98.46 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	315.279	30932474
DeepCCS	[M+Na]+	289.784	30932474
AllCCS	[M+H]+	295.6	32859911
AllCCS	[M+H-H2O]+	295.1	32859911
AllCCS	[M+NH4]+	296.1	32859911
AllCCS	[M+Na]+	296.2	32859911
AllCCS	[M-H]-	255.4	32859911
AllCCS	[M+Na-2H]-	262.6	32859911
AllCCS	[M+HCOO]-	270.6	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emamectin 10V, Positive-QTOF	splash10-000i-0302010090-3489c316035e5400e9f5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emamectin 20V, Positive-QTOF	splash10-004r-2901030020-4573b0548bc304a0a826	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emamectin 40V, Positive-QTOF	splash10-056u-6900030020-97c0ac8f3b26636ae5cd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emamectin 10V, Negative-QTOF	splash10-001i-0000090350-80bba91c2062dd2049dd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emamectin 20V, Negative-QTOF	splash10-0159-0800040490-491d7c8cfa6b9670bb66	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emamectin 40V, Negative-QTOF	splash10-05mp-0900010020-fa4ea88bbfcdbf01e5fc	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB 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

Emamectin

METLIN ID

Not Available

PubChem Compound

53394848

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Emamectin (HMDB0251763)

MOL for HMDB0251763 (Emamectin)

3D MOL for HMDB0251763 (Emamectin)

3D SDF for HMDB0251763 (Emamectin)

3D-SDF for HMDB0251763 (Emamectin)

PDB for HMDB0251763 (Emamectin)

3D PDB for HMDB0251763 (Emamectin)

SMILES for HMDB0251763 (Emamectin)

INCHI for HMDB0251763 (Emamectin)

Structure for HMDB0251763 (Emamectin)

3D Structure for HMDB0251763 (Emamectin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra