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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-01 18:36:23 UTC

Update Date

2021-09-26 22:48:59 UTC

HMDB ID

HMDB0242563

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Avermectin A1a

Description

Avermectin A1a 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. Based on a literature review very few articles have been published on Avermectin A1a. This compound has been identified in human blood as reported by (PMID: 31557052 ). Avermectin a1a is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Avermectin A1a 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

  Mrv1533004171507402D          

 63 69  0  0  0  0            999 V2000
   12.5599    0.2597    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
   11.1444    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
   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 O   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
    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
    8.0873   -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
    7.8610   -2.4212    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
    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
    4.5775   -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
    4.0395   -3.9743    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  0  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  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
    0.3312   -4.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3218   -2.7652    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
    2.0861   -2.4546    0.0000 C   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
    2.7372   -2.9611    0.0000 O   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
    3.5015   -2.6505    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
    5.7944   -1.7187    0.0000 C   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
    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
    4.2429    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
    3.5694    4.2504    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
    5.6710    2.9432    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
    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
    4.8315    1.7461    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
    4.9976    4.2035    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
    9.1910    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  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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  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
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 25 34  1  0  0  0  0
 23 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 18 37  1  0  0  0  0
 16 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 38  1  4  0  0  0
 40 41  2  0  0  0  0
 42 41  1  4  0  0  0
 42 43  2  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
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
  9 55  1  0  0  0  0
 52 56  1  0  0  0  0
 43 56  1  0  0  0  0
 46 56  1  0  0  0  0
 56 57  1  0  0  0  0
 50 58  1  0  0  0  0
 11 59  1  0  0  0  0
  7 59  1  0  0  0  0
  7 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
  5 62  1  0  0  0  0
 62 63  1  0  0  0  0
M  END

HMDB0242563
     RDKit          3D
Avermectin A1a
137143  0  0  0  0  0  0  0  0999 V2000
   -5.0142    6.8245   -0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4254    6.3071   -0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4435    4.8925   -1.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8563    4.3751   -1.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5156    3.9342   -0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7280    2.7138   -1.4878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8761    1.7176   -1.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4393    1.3517    0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7380    2.3587    1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4968    3.7519    0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3683    4.6483    1.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1925    0.4944   -1.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0567   -0.4781   -1.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8564    0.1744   -2.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5502    1.3639   -1.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026    0.7640   -0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9131    1.6623    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035    1.3964    1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0597    2.5719    1.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0024    0.1078    0.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3731    0.3345    1.1002 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1723    0.0435    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7878    1.3224   -0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0968    1.1736   -1.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7953    0.6105   -2.4345 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1116    1.4471   -3.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0519    0.2619   -0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1590    0.9376   -0.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3575    0.3348   -0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1788    1.1115   -1.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5764    0.4701   -1.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4709   -0.9015   -1.4883 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854   -1.5228   -2.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1753    0.8802   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2401    0.0587    0.2503 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1093    0.7498    0.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7723    0.3348    2.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1018   -0.1031    0.6007 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3260   -0.2677    0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2187   -1.1361    1.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1706   -0.8640    0.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5257   -1.0229    1.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328   -2.2979    0.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7667   -0.9335    2.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4776   -1.9267    2.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923   -3.2655    2.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4433   -3.8055    1.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0104   -4.7169    0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1095   -5.5225    0.2280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1195   -5.2366    1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5092   -5.5267    0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7064   -6.2333   -0.4617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3370   -7.4443   -0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3967   -4.3227    0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8631   -4.5848    0.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0075   -3.0838    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5023   -2.8195    0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2610   -2.8885   -0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0136   -3.9628   -1.5513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2736   -1.7911   -1.8603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8943   -3.7502    1.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5662   -3.4990    2.6393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6158    2.1316   -0.9912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4077    6.2873   -0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1237    7.8833   -0.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5789    6.8934   -1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8406    6.9628   -1.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1019    6.5355   -0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0754    4.9838   -2.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9285    3.2870   -1.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4921    4.9716   -0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2719    4.5395   -2.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4758    4.2266   -1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5985    0.3313    0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1492    2.1765    2.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4476    3.9730    1.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4273    4.6406    1.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9171    5.6395    1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3441    4.1698    2.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1128    0.7535   -2.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1758    0.1103   -1.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0178   -0.3693   -0.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1561    0.5221   -3.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0034   -0.4996   -2.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8153    2.0436   -1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5622    0.3535    0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787   -0.1123   -0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3229    2.6364    0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4594    3.1332    0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8286    2.2555    2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3884    3.2713    2.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9375   -0.2275   -0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6093   -0.3605   -0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9696    2.0693    0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1071    1.8687   -1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5403    2.1864   -1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2968   -1.2546    2.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0998   -4.0324    3.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132   -4.1791   -0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
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 62137  1  0
M  END

  Mrv1533004171507402D          

 63 69  0  0  0  0            999 V2000
   12.5599    0.2597    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
   11.1444    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
   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 O   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
    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
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    4.7184    0.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5849    1.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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 35 37  1  0  0  0  0
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 47 50  1  0  0  0  0
 50 51  2  0  0  0  0
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 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
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 43 56  1  0  0  0  0
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 11 59  1  0  0  0  0
  7 59  1  0  0  0  0
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 61 62  1  0  0  0  0
  5 62  1  0  0  0  0
 62 63  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242563

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C49H74O14/c1-12-26(2)43-29(5)18-19-48(63-43)24-35-21-34(62-48)17-16-28(4)42(60-40-23-38(54-10)45(32(8)58-40)61-39-22-37(53-9)41(50)31(7)57-39)27(3)14-13-15-33-25-56-46-44(55-11)30(6)20-36(47(51)59-35)49(33,46)52/h13-16,18-20,26-27,29,31-32,34-46,50,52H,12,17,21-25H2,1-11H3

> <INCHI_KEY>
AFSHKCWTGFDXJR-UHFFFAOYSA-N

> <FORMULA>
C49H74O14

> <MOLECULAR_WEIGHT>
887.117

> <EXACT_MASS>
886.507857063

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
99.10103668656713

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(butan-2-yl)-24'-hydroxy-12'-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-21'-methoxy-5,11',13',22'-tetramethyl-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-one

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
6.491559428666665

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.31016059073654

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.508513908799916

> <JCHEM_PKA_STRONGEST_BASIC>
-3.443775544412641

> <JCHEM_POLAR_SURFACE_AREA>
159.06

> <JCHEM_REFRACTIVITY>
235.93100000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
24'-hydroxy-12'-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-21'-methoxy-5,11',13',22'-tetramethyl-6-(sec-butyl)-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242563
     RDKit          3D
Avermectin A1a
137143  0  0  0  0  0  0  0  0999 V2000
   -5.0142    6.8245   -0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4254    6.3071   -0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4435    4.8925   -1.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      23.445   0.485   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.230   1.430   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.803   0.851   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.592  -0.675   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.587   1.796   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      18.161   1.216   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      16.945   2.162   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.730   3.108   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.303   2.528   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.092   1.002   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.307   0.057   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.096  -1.469   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.670  -2.049   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.458  -3.574   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.674  -4.520   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.032  -4.154   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      11.820  -5.679   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.394  -6.259   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.183  -7.785   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.756  -8.364   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.545  -9.890   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.118 -10.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.540  -7.419   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.114  -7.999   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.898  -7.053   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.472  -7.633   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.256  -6.687   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.829  -7.267   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.618  -8.792   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.467  -5.162   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.252  -4.216   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.894  -4.582   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.105  -3.056   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.109  -5.527   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.752  -5.893   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.536  -4.948   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.178  -5.313   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      10.816  -3.208   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.390  -3.788   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.027  -1.683   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.812  -0.737   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.023   0.788   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.808   1.734   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.272   1.623   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.692   3.050   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       7.869   4.042   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.920   5.582   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       6.612   6.395   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       6.663   7.934   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.278   6.307   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.586   5.494   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.445   3.839   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      11.661   2.894   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      11.450   1.368   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      13.088   3.473   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       9.019   3.259   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       9.182   4.791   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       9.329   7.846   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      16.734   0.637   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      17.156   3.687   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      18.583   4.267   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      19.799   3.322   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   62                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   59   60                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   55                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   59                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   38                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   37                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   35                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   34                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   25                                                       
CONECT   35   23   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   18                                                       
CONECT   38   16   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   56                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   56                                                  
CONECT   47   46   48   50                                                  
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50   47   51   58                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   56                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53    9                                                       
CONECT   56   52   43   46   57                                             
CONECT   57   56                                                            
CONECT   58   50                                                            
CONECT   59   11    7                                                       
CONECT   60    7   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61    5   63                                                  
CONECT   63   62                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  138    0
END

COMPND    HMDB0242563
HETATM    1  C1  UNL     1      -5.014   6.824  -0.787  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.425   6.307  -0.954  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.443   4.892  -1.455  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.856   4.375  -1.614  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.516   3.934  -0.814  1.00  0.00           C  
HETATM    6  O1  UNL     1      -5.728   2.714  -1.488  1.00  0.00           O  
HETATM    7  C6  UNL     1      -4.876   1.718  -1.021  1.00  0.00           C  
HETATM    8  C7  UNL     1      -5.439   1.352   0.334  1.00  0.00           C  
HETATM    9  C8  UNL     1      -5.738   2.359   1.130  1.00  0.00           C  
HETATM   10  C9  UNL     1      -5.497   3.752   0.631  1.00  0.00           C  
HETATM   11  C10 UNL     1      -6.368   4.648   1.476  1.00  0.00           C  
HETATM   12  C11 UNL     1      -5.192   0.494  -1.894  1.00  0.00           C  
HETATM   13  C12 UNL     1      -4.057  -0.478  -1.540  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.856   0.174  -2.216  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.550   1.364  -1.282  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.803   0.764  -0.151  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.913   1.662   0.614  1.00  0.00           C  
HETATM   18  C17 UNL     1       0.304   1.396   1.021  1.00  0.00           C  
HETATM   19  C18 UNL     1       1.060   2.572   1.617  1.00  0.00           C  
HETATM   20  C19 UNL     1       1.002   0.108   0.956  1.00  0.00           C  
HETATM   21  O2  UNL     1       2.373   0.334   1.100  1.00  0.00           O  
HETATM   22  C20 UNL     1       3.172   0.043   0.028  1.00  0.00           C  
HETATM   23  C21 UNL     1       3.788   1.322  -0.458  1.00  0.00           C  
HETATM   24  C22 UNL     1       5.097   1.174  -1.198  1.00  0.00           C  
HETATM   25  O3  UNL     1       4.795   0.611  -2.434  1.00  0.00           O  
HETATM   26  C23 UNL     1       5.112   1.447  -3.489  1.00  0.00           C  
HETATM   27  C24 UNL     1       6.052   0.262  -0.492  1.00  0.00           C  
HETATM   28  O4  UNL     1       7.159   0.938  -0.083  1.00  0.00           O  
HETATM   29  C25 UNL     1       8.358   0.335  -0.452  1.00  0.00           C  
HETATM   30  C26 UNL     1       9.179   1.111  -1.420  1.00  0.00           C  
HETATM   31  C27 UNL     1      10.576   0.470  -1.443  1.00  0.00           C  
HETATM   32  O5  UNL     1      10.471  -0.901  -1.488  1.00  0.00           O  
HETATM   33  C28 UNL     1      11.185  -1.523  -2.480  1.00  0.00           C  
HETATM   34  C29 UNL     1      11.175   0.880  -0.095  1.00  0.00           C  
HETATM   35  O6  UNL     1      12.240   0.059   0.250  1.00  0.00           O  
HETATM   36  C30 UNL     1      10.109   0.750   0.986  1.00  0.00           C  
HETATM   37  C31 UNL     1      10.772   0.335   2.273  1.00  0.00           C  
HETATM   38  O7  UNL     1       9.102  -0.103   0.601  1.00  0.00           O  
HETATM   39  C32 UNL     1       5.326  -0.268   0.764  1.00  0.00           C  
HETATM   40  C33 UNL     1       6.219  -1.136   1.603  1.00  0.00           C  
HETATM   41  O8  UNL     1       4.171  -0.864   0.318  1.00  0.00           O  
HETATM   42  C34 UNL     1       0.526  -1.023   1.763  1.00  0.00           C  
HETATM   43  C35 UNL     1       0.533  -2.298   0.901  1.00  0.00           C  
HETATM   44  C36 UNL     1      -0.767  -0.934   2.420  1.00  0.00           C  
HETATM   45  C37 UNL     1      -1.478  -1.927   2.949  1.00  0.00           C  
HETATM   46  C38 UNL     1      -1.692  -3.265   2.534  1.00  0.00           C  
HETATM   47  C39 UNL     1      -2.443  -3.805   1.593  1.00  0.00           C  
HETATM   48  C40 UNL     1      -2.010  -4.717   0.471  1.00  0.00           C  
HETATM   49  O9  UNL     1      -3.110  -5.522   0.228  1.00  0.00           O  
HETATM   50  C41 UNL     1      -4.120  -5.237   1.084  1.00  0.00           C  
HETATM   51  C42 UNL     1      -5.509  -5.527   0.697  1.00  0.00           C  
HETATM   52  O10 UNL     1      -5.706  -6.233  -0.462  1.00  0.00           O  
HETATM   53  C43 UNL     1      -6.337  -7.444  -0.321  1.00  0.00           C  
HETATM   54  C44 UNL     1      -6.397  -4.323   0.703  1.00  0.00           C  
HETATM   55  C45 UNL     1      -7.863  -4.585   0.844  1.00  0.00           C  
HETATM   56  C46 UNL     1      -6.008  -3.084   0.596  1.00  0.00           C  
HETATM   57  C47 UNL     1      -4.502  -2.819   0.451  1.00  0.00           C  
HETATM   58  C48 UNL     1      -4.261  -2.889  -0.966  1.00  0.00           C  
HETATM   59  O11 UNL     1      -4.014  -3.963  -1.551  1.00  0.00           O  
HETATM   60  O12 UNL     1      -4.274  -1.791  -1.860  1.00  0.00           O  
HETATM   61  C49 UNL     1      -3.894  -3.750   1.403  1.00  0.00           C  
HETATM   62  O13 UNL     1      -4.566  -3.499   2.639  1.00  0.00           O  
HETATM   63  O14 UNL     1      -3.616   2.132  -0.991  1.00  0.00           O  
HETATM   64  H1  UNL     1      -4.408   6.287  -0.062  1.00  0.00           H  
HETATM   65  H2  UNL     1      -5.124   7.883  -0.424  1.00  0.00           H  
HETATM   66  H3  UNL     1      -4.579   6.893  -1.794  1.00  0.00           H  
HETATM   67  H4  UNL     1      -6.841   6.963  -1.800  1.00  0.00           H  
HETATM   68  H5  UNL     1      -7.102   6.535  -0.128  1.00  0.00           H  
HETATM   69  H6  UNL     1      -6.075   4.984  -2.530  1.00  0.00           H  
HETATM   70  H7  UNL     1      -7.928   3.287  -1.422  1.00  0.00           H  
HETATM   71  H8  UNL     1      -8.492   4.972  -0.924  1.00  0.00           H  
HETATM   72  H9  UNL     1      -8.272   4.539  -2.630  1.00  0.00           H  
HETATM   73  H10 UNL     1      -4.476   4.227  -1.165  1.00  0.00           H  
HETATM   74  H11 UNL     1      -5.599   0.331   0.652  1.00  0.00           H  
HETATM   75  H12 UNL     1      -6.149   2.177   2.118  1.00  0.00           H  
HETATM   76  H13 UNL     1      -4.448   3.973   1.021  1.00  0.00           H  
HETATM   77  H14 UNL     1      -7.427   4.641   1.226  1.00  0.00           H  
HETATM   78  H15 UNL     1      -5.917   5.640   1.682  1.00  0.00           H  
HETATM   79  H16 UNL     1      -6.344   4.170   2.516  1.00  0.00           H  
HETATM   80  H17 UNL     1      -5.113   0.754  -2.963  1.00  0.00           H  
HETATM   81  H18 UNL     1      -6.176   0.110  -1.589  1.00  0.00           H  
HETATM   82  H19 UNL     1      -4.018  -0.369  -0.417  1.00  0.00           H  
HETATM   83  H20 UNL     1      -3.156   0.522  -3.222  1.00  0.00           H  
HETATM   84  H21 UNL     1      -2.003  -0.500  -2.206  1.00  0.00           H  
HETATM   85  H22 UNL     1      -1.815   2.044  -1.819  1.00  0.00           H  
HETATM   86  H23 UNL     1      -2.562   0.353   0.574  1.00  0.00           H  
HETATM   87  H24 UNL     1      -1.179  -0.112  -0.432  1.00  0.00           H  
HETATM   88  H25 UNL     1      -1.323   2.636   0.862  1.00  0.00           H  
HETATM   89  H26 UNL     1       1.459   3.133   0.724  1.00  0.00           H  
HETATM   90  H27 UNL     1       1.829   2.256   2.319  1.00  0.00           H  
HETATM   91  H28 UNL     1       0.388   3.271   2.125  1.00  0.00           H  
HETATM   92  H29 UNL     1       0.937  -0.227  -0.130  1.00  0.00           H  
HETATM   93  H30 UNL     1       2.609  -0.360  -0.851  1.00  0.00           H  
HETATM   94  H31 UNL     1       3.970   2.069   0.367  1.00  0.00           H  
HETATM   95  H32 UNL     1       3.107   1.869  -1.165  1.00  0.00           H  
HETATM   96  H33 UNL     1       5.540   2.186  -1.326  1.00  0.00           H  
HETATM   97  H34 UNL     1       4.834   0.903  -4.419  1.00  0.00           H  
HETATM   98  H35 UNL     1       6.216   1.549  -3.525  1.00  0.00           H  
HETATM   99  H36 UNL     1       4.624   2.440  -3.409  1.00  0.00           H  
HETATM  100  H37 UNL     1       6.241  -0.655  -1.089  1.00  0.00           H  
HETATM  101  H38 UNL     1       8.037  -0.602  -1.013  1.00  0.00           H  
HETATM  102  H39 UNL     1       9.374   2.160  -1.064  1.00  0.00           H  
HETATM  103  H40 UNL     1       8.790   1.089  -2.449  1.00  0.00           H  
HETATM  104  H41 UNL     1      11.215   0.840  -2.232  1.00  0.00           H  
HETATM  105  H42 UNL     1      12.274  -1.305  -2.351  1.00  0.00           H  
HETATM  106  H43 UNL     1      10.996  -2.617  -2.476  1.00  0.00           H  
HETATM  107  H44 UNL     1      10.812  -1.145  -3.466  1.00  0.00           H  
HETATM  108  H45 UNL     1      11.543   1.913  -0.171  1.00  0.00           H  
HETATM  109  H46 UNL     1      12.964   0.182  -0.416  1.00  0.00           H  
HETATM  110  H47 UNL     1       9.679   1.759   1.132  1.00  0.00           H  
HETATM  111  H48 UNL     1      10.099  -0.276   2.914  1.00  0.00           H  
HETATM  112  H49 UNL     1      11.680  -0.284   2.094  1.00  0.00           H  
HETATM  113  H50 UNL     1      11.095   1.189   2.900  1.00  0.00           H  
HETATM  114  H51 UNL     1       5.002   0.598   1.403  1.00  0.00           H  
HETATM  115  H52 UNL     1       5.662  -1.725   2.352  1.00  0.00           H  
HETATM  116  H53 UNL     1       6.924  -0.493   2.212  1.00  0.00           H  
HETATM  117  H54 UNL     1       6.900  -1.775   0.993  1.00  0.00           H  
HETATM  118  H55 UNL     1       1.297  -1.255   2.546  1.00  0.00           H  
HETATM  119  H56 UNL     1       0.649  -3.200   1.527  1.00  0.00           H  
HETATM  120  H57 UNL     1       1.395  -2.291   0.196  1.00  0.00           H  
HETATM  121  H58 UNL     1      -0.370  -2.251   0.297  1.00  0.00           H  
HETATM  122  H59 UNL     1      -1.217   0.057   2.519  1.00  0.00           H  
HETATM  123  H60 UNL     1      -1.992  -1.651   3.920  1.00  0.00           H  
HETATM  124  H61 UNL     1      -1.100  -4.032   3.159  1.00  0.00           H  
HETATM  125  H62 UNL     1      -1.613  -4.179  -0.397  1.00  0.00           H  
HETATM  126  H63 UNL     1      -1.206  -5.408   0.815  1.00  0.00           H  
HETATM  127  H64 UNL     1      -3.851  -5.741   2.067  1.00  0.00           H  
HETATM  128  H65 UNL     1      -5.951  -6.184   1.514  1.00  0.00           H  
HETATM  129  H66 UNL     1      -5.813  -8.160   0.319  1.00  0.00           H  
HETATM  130  H67 UNL     1      -6.582  -7.823  -1.340  1.00  0.00           H  
HETATM  131  H68 UNL     1      -7.328  -7.252   0.168  1.00  0.00           H  
HETATM  132  H69 UNL     1      -8.240  -5.030  -0.084  1.00  0.00           H  
HETATM  133  H70 UNL     1      -8.436  -3.662   1.075  1.00  0.00           H  
HETATM  134  H71 UNL     1      -8.017  -5.270   1.706  1.00  0.00           H  
HETATM  135  H72 UNL     1      -6.648  -2.227   0.600  1.00  0.00           H  
HETATM  136  H73 UNL     1      -4.372  -1.799   0.895  1.00  0.00           H  
HETATM  137  H74 UNL     1      -3.896  -3.228   3.311  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   42   92
CONECT   21   22
CONECT   22   23   41   93
CONECT   23   24   94   95
CONECT   24   25   27   96
CONECT   25   26
CONECT   26   97   98   99
CONECT   27   28   39  100
CONECT   28   29
CONECT   29   30   38  101
CONECT   30   31  102  103
CONECT   31   32   34  104
CONECT   32   33
CONECT   33  105  106  107
CONECT   34   35   36  108
CONECT   35  109
CONECT   36   37   38  110
CONECT   37  111  112  113
CONECT   39   40   41  114
CONECT   40  115  116  117
CONECT   42   43   44  118
CONECT   43  119  120  121
CONECT   44   45   45  122
CONECT   45   46  123
CONECT   46   47   47  124
CONECT   47   48   61
CONECT   48   49  125  126
CONECT   49   50
CONECT   50   51   61  127
CONECT   51   52   54  128
CONECT   52   53
CONECT   53  129  130  131
CONECT   54   55   56   56
CONECT   55  132  133  134
CONECT   56   57  135
CONECT   57   58   61  136
CONECT   58   59   59   60
CONECT   61   62
CONECT   62  137
END

HMDB0242563
     RDKit          3D
Avermectin A1a
137143  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₉H₇₄O₁₄

Average Molecular Weight

887.117

Monoisotopic Molecular Weight

886.507857063

IUPAC Name

6-(butan-2-yl)-24'-hydroxy-12'-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-21'-methoxy-5,11',13',22'-tetramethyl-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-one

Traditional Name

24'-hydroxy-12'-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-21'-methoxy-5,11',13',22'-tetramethyl-6-(sec-butyl)-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]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(O)C(C)O5)C(C)O4)C(C)C=CC=C4COC5C(OC)C(C)=CC(C(=O)O3)C45O)O2)C=CC1C

InChI Identifier

InChI=1S/C49H74O14/c1-12-26(2)43-29(5)18-19-48(63-43)24-35-21-34(62-48)17-16-28(4)42(60-40-23-38(54-10)45(32(8)58-40)61-39-22-37(53-9)41(50)31(7)57-39)27(3)14-13-15-33-25-56-46-44(55-11)30(6)20-36(47(51)59-35)49(33,46)52/h13-16,18-20,26-27,29,31-32,34-46,50,52H,12,17,21-25H2,1-11H3

InChI Key

AFSHKCWTGFDXJR-UHFFFAOYSA-N

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
Oxolane
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

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	4.35	ALOGPS
logP	6.49	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	12.51	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	159.06 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	235.93 m³·mol⁻¹	ChemAxon
Polarizability	99.1 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]-	316.108	30932474
DeepCCS	[M+Na]+	290.536	30932474
AllCCS	[M+H]+	295.9	32859911
AllCCS	[M+H-H2O]+	295.3	32859911
AllCCS	[M+NH4]+	296.3	32859911
AllCCS	[M+Na]+	296.5	32859911
AllCCS	[M-H]-	256.6	32859911
AllCCS	[M+Na-2H]-	263.8	32859911
AllCCS	[M+HCOO]-	271.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Avermectin A1a	CCC(C)C1OC2(CC3CC(CC=C(C)C(OC4CC(OC)C(OC5CC(OC)C(O)C(C)O5)C(C)O4)C(C)C=CC=C4COC5C(OC)C(C)=CC(C(=O)O3)C45O)O2)C=CC1C	6145.0	Standard polar	33892256
Avermectin A1a	CCC(C)C1OC2(CC3CC(CC=C(C)C(OC4CC(OC)C(OC5CC(OC)C(O)C(C)O5)C(C)O4)C(C)C=CC=C4COC5C(OC)C(C)=CC(C(=O)O3)C45O)O2)C=CC1C	5020.9	Standard non polar	33892256
Avermectin A1a	CCC(C)C1OC2(CC3CC(CC=C(C)C(OC4CC(OC)C(OC5CC(OC)C(O)C(C)O5)C(C)O4)C(C)C=CC=C4COC5C(OC)C(C)=CC(C(=O)O3)C45O)O2)C=CC1C	5524.4	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avermectin A1a 10V, Positive-QTOF	splash10-000i-0220010090-37ec3ae29c36829f186c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avermectin A1a 20V, Positive-QTOF	splash10-03ds-2900010010-4eb64d7c6298c0856eb6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avermectin A1a 40V, Positive-QTOF	splash10-0550-9700050010-cd78ee842f8f436813dd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avermectin A1a 10V, Negative-QTOF	splash10-00ks-0000090370-488777990ac7a6872e0a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avermectin A1a 20V, Negative-QTOF	splash10-0170-1900020250-4e31d05a44fa4d1578e7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avermectin A1a 40V, Negative-QTOF	splash10-004l-1900010010-c5ea0eb9c5143d20c1d8	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

Not Available

METLIN ID

Not Available

PubChem Compound

72765012

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 Avermectin A1a (HMDB0242563)

MOL for HMDB0242563 (Avermectin A1a)

3D MOL for HMDB0242563 (Avermectin A1a)

3D SDF for HMDB0242563 (Avermectin A1a)

3D-SDF for HMDB0242563 (Avermectin A1a)

PDB for HMDB0242563 (Avermectin A1a)

3D PDB for HMDB0242563 (Avermectin A1a)

SMILES for HMDB0242563 (Avermectin A1a)

INCHI for HMDB0242563 (Avermectin A1a)

Structure for HMDB0242563 (Avermectin A1a)

3D Structure for HMDB0242563 (Avermectin A1a)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra