Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:07:03 UTC

Update Date

2022-11-23 22:29:17 UTC

HMDB ID

HMDB0254726

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Milbemycin alpha9

Description

Milbemycin alpha9, also known as milbemycin α9, belongs to the class of organic compounds known as milbemycins. These are a group of macrolides with a structure containing a 16-membered lactone ring fused to a 1,7-dioxaspiroundecane ring system and to either a benzofuran (or hydrogenated derivative thereof). In some cases (e.g. Milbemycin E), the tetrahydrofuranyl ring is missing. Milbemycins can be o-glycosylated at C13 to form Avermectins. Milbemycins are produced by Streptomyces species. Based on a literature review a small amount of articles have been published on Milbemycin alpha9. This compound has been identified in human blood as reported by (PMID: 31557052 ). Milbemycin alpha9 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Milbemycin alpha9 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

  Mrv1652309112116072D          

 46 51  0  0  0  0            999 V2000
   11.3707    2.0901    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
    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
    5.7252    4.5923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7523    5.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0518    5.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4800    5.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5931    6.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4053    6.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7941    6.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2222    5.4455    0.0000 N   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
    7.8610   -2.4212    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
    9.9553    2.2861    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 18 17  1  4  0  0  0
 18 19  2  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
 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 33 37  1  0  0  0  0
 24 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
  7 40  1  0  0  0  0
 23 41  1  0  0  0  0
 15 42  1  0  0  0  0
 13 43  1  0  0  0  0
  5 44  1  0  0  0  0
 44 45  1  0  0  0  0
  2 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END

HMDB0254726
     RDKit          3D
milbemycin alpha9
 93 98  0  0  0  0  0  0  0  0999 V2000
   -4.1720    4.5177   -1.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5582    3.5229   -0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6290    2.2268   -0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9268    1.1600    0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3359   -0.1713    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1099   -0.1935   -0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8821   -0.7472    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657   -2.0813    0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6746   -2.0725    1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6807   -2.8666    2.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0471   -4.3082    2.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4101   -4.4077    1.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3449   -5.3628    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7095   -3.0200    0.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9391   -3.0978    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5841   -2.6301    0.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0254   -0.7552    1.4079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3843    0.0670    1.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254    0.2493    1.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456    0.1110    2.8286 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0970    0.6088    0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723   -0.6858    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1217   -0.9453   -0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6949   -2.3048   -1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0332   -2.1893   -1.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0067   -1.6436   -0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6998   -1.2242    0.4778 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3893   -1.5325   -1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8672   -1.9448   -2.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2104   -1.6770   -2.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5298   -1.0899   -1.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4251   -1.0189   -0.4517 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1015    0.0632   -1.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446   -0.1023   -2.7017 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1354    1.4063   -1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9412    2.4796   -1.9954 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8977    3.5343   -1.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1661    3.0033    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965    3.6321    1.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285    3.4077    1.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336    3.3493    1.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3964    4.2546    0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909    4.1611   -0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8744    3.9824    0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414    1.5950   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7882    1.5407   -0.9752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8292    4.4182   -2.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2963    4.4052   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0211    5.5276   -0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4630    1.9116   -1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0544    1.0205    0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7513    1.4559    1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0937   -0.8747   -0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8408    0.8121   -1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2571   -0.8317   -1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191   -1.0059   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5162   -2.3126    1.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1703   -2.8609   -0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475   -2.4034    3.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6568   -2.8610    2.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0310   -4.8410    3.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2813   -4.7188    1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1825   -4.7188    2.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5249   -6.1170    0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2349   -4.7994   -0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3066   -5.9152    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8685   -2.3512    1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5533   -4.0104    0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7079   -3.0611   -0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5675   -2.2242    0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433    1.0270    1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7145   -1.4771    1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6478   -2.9912   -0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0441   -2.7269   -1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3081   -2.4074   -3.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8418   -1.8969   -3.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5088   -0.7561   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3766   -0.6147    0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0484   -0.0475   -2.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3624   -0.3397   -3.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371    1.5250   -0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336    3.7995   -0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3868    4.3742   -1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4736    4.4303    1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7882    3.2550    3.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1730    2.4734    2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1841    5.3341    1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0627    4.4833   -0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7434    4.9417   -1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4007    3.1955   -1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9647    3.2552    1.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3304    4.9211    1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9340    1.7980   -1.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
  9 17  1  0
  7 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 23 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 38 45  1  0
 45 46  1  0
 44  2  1  0
 17  5  1  0
 45 21  1  0
 16  9  1  0
 32 28  1  0
 45 35  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  8 57  1  0
  8 58  1  0
 10 59  1  0
 10 60  1  0
 11 61  1  0
 11 62  1  0
 12 63  1  0
 13 64  1  0
 13 65  1  0
 13 66  1  0
 14 67  1  0
 15 68  1  0
 15 69  1  0
 15 70  1  0
 21 71  1  0
 22 72  1  0
 24 73  1  0
 24 74  1  0
 29 75  1  0
 30 76  1  0
 31 77  1  0
 32 78  1  0
 33 79  1  0
 34 80  1  0
 35 81  1  0
 37 82  1  0
 37 83  1  0
 39 84  1  0
 40 85  1  0
 41 86  1  0
 42 87  1  0
 43 88  1  0
 43 89  1  0
 43 90  1  0
 44 91  1  0
 44 92  1  0
 46 93  1  0
M  END

  Mrv1652309112116072D          

 46 51  0  0  0  0            999 V2000
   11.3707    2.0901    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
    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
    5.7252    4.5923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7523    5.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0518    5.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4800    5.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5931    6.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4053    6.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7941    6.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2222    5.4455    0.0000 N   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
    7.8610   -2.4212    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
    9.9553    2.2861    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 18 17  1  4  0  0  0
 18 19  2  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
 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 33 37  1  0  0  0  0
 24 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
  7 40  1  0  0  0  0
 23 41  1  0  0  0  0
 15 42  1  0  0  0  0
 13 43  1  0  0  0  0
  5 44  1  0  0  0  0
 44 45  1  0  0  0  0
  2 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254726

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2(CC3CC(CC=C(C)CC(C)C=CC=C4COC5C(O)C(COC(=O)C6=CC=CN6)=CC(C(=O)O3)C45O)O2)OC1C

> <INCHI_IDENTIFIER>
InChI=1S/C36H47NO9/c1-21-7-5-8-26-20-42-32-31(38)25(19-43-34(40)30-9-6-14-37-30)16-29(36(26,32)41)33(39)44-28-17-27(11-10-22(2)15-21)46-35(18-28)13-12-23(3)24(4)45-35/h5-10,14,16,21,23-24,27-29,31-32,37-38,41H,11-13,15,17-20H2,1-4H3

> <INCHI_KEY>
CKRJPYYQWZCUGP-UHFFFAOYSA-N

> <FORMULA>
C36H47NO9

> <MOLECULAR_WEIGHT>
637.77

> <EXACT_MASS>
637.325082097

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
69.45639043944529

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{21',24'-dihydroxy-5,6,11',13'-tetramethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-22'-yl}methyl 1H-pyrrole-2-carboxylate

> <ALOGPS_LOGP>
5.00

> <JCHEM_LOGP>
4.221275259333332

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.850405801991002

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.28816608514852

> <JCHEM_PKA_STRONGEST_BASIC>
-3.480936022180205

> <JCHEM_POLAR_SURFACE_AREA>
136.54

> <JCHEM_REFRACTIVITY>
173.30530000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
21',24'-dihydroxy-5,6,11',13'-tetramethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl 1H-pyrrole-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254726
     RDKit          3D
milbemycin alpha9
 93 98  0  0  0  0  0  0  0  0999 V2000
   -4.1720    4.5177   -1.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5582    3.5229   -0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6290    2.2268   -0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9268    1.1600    0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3359   -0.1713    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1099   -0.1935   -0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8821   -0.7472    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657   -2.0813    0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6746   -2.0725    1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6807   -2.8666    2.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0471   -4.3082    2.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4101   -4.4077    1.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3449   -5.3628    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7095   -3.0200    0.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9391   -3.0978    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5841   -2.6301    0.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0254   -0.7552    1.4079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3843    0.0670    1.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254    0.2493    1.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456    0.1110    2.8286 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0970    0.6088    0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723   -0.6858    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1217   -0.9453   -0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6949   -2.3048   -1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0332   -2.1893   -1.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0067   -1.6436   -0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6998   -1.2242    0.4778 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3893   -1.5325   -1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8672   -1.9448   -2.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2104   -1.6770   -2.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5298   -1.0899   -1.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4251   -1.0189   -0.4517 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1015    0.0632   -1.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446   -0.1023   -2.7017 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1354    1.4063   -1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9412    2.4796   -1.9954 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8977    3.5343   -1.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1661    3.0033    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965    3.6321    1.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285    3.4077    1.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336    3.3493    1.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3964    4.2546    0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909    4.1611   -0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8744    3.9824    0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414    1.5950   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7882    1.5407   -0.9752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8292    4.4182   -2.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2963    4.4052   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0211    5.5276   -0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4630    1.9116   -1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0544    1.0205    0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7513    1.4559    1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0937   -0.8747   -0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8408    0.8121   -1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2571   -0.8317   -1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191   -1.0059   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5162   -2.3126    1.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1703   -2.8609   -0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475   -2.4034    3.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6568   -2.8610    2.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0310   -4.8410    3.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2813   -4.7188    1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1825   -4.7188    2.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5249   -6.1170    0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2349   -4.7994   -0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3066   -5.9152    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8685   -2.3512    1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5533   -4.0104    0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7079   -3.0611   -0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5675   -2.2242    0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433    1.0270    1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7145   -1.4771    1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6478   -2.9912   -0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0441   -2.7269   -1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3081   -2.4074   -3.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8418   -1.8969   -3.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5088   -0.7561   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3766   -0.6147    0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0484   -0.0475   -2.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3624   -0.3397   -3.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371    1.5250   -0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336    3.7995   -0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3868    4.3742   -1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4736    4.4303    1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7882    3.2550    3.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1730    2.4734    2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1841    5.3341    1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0627    4.4833   -0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7434    4.9417   -1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4007    3.1955   -1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9647    3.2552    1.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3304    4.9211    1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9340    1.7980   -1.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
  9 17  1  0
  7 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 23 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 38 45  1  0
 45 46  1  0
 44  2  1  0
 17  5  1  0
 45 21  1  0
 16  9  1  0
 32 28  1  0
 45 35  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  8 57  1  0
  8 58  1  0
 10 59  1  0
 10 60  1  0
 11 61  1  0
 11 62  1  0
 12 63  1  0
 13 64  1  0
 13 65  1  0
 13 66  1  0
 14 67  1  0
 15 68  1  0
 15 69  1  0
 15 70  1  0
 21 71  1  0
 22 72  1  0
 24 73  1  0
 24 74  1  0
 29 75  1  0
 30 76  1  0
 31 77  1  0
 32 78  1  0
 33 79  1  0
 34 80  1  0
 35 81  1  0
 37 82  1  0
 37 83  1  0
 39 84  1  0
 40 85  1  0
 41 86  1  0
 42 87  1  0
 43 88  1  0
 43 89  1  0
 43 90  1  0
 44 91  1  0
 44 92  1  0
 46 93  1  0
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      21.225   3.902   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.799   3.322   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.587   1.796   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.161   1.216   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.945   2.162   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.730   3.108   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.303   2.528   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.092   1.002   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.307   0.057   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      16.734   0.637   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      15.096  -1.469   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.670  -2.049   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.458  -3.574   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.032  -4.154   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.816  -3.208   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.027  -1.683   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.812  -0.737   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.023   0.788   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.808   1.734   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.272   1.623   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.692   3.050   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.869   4.042   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.019   3.259   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.445   3.839   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.586   5.494   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.278   6.307   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.920   5.582   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.612   6.395   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.329   7.846   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.687   8.572   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.738  10.111   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.430  10.925   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      12.096  10.837   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.307  12.363   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.823  12.633   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.549  11.275   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      13.481  10.165   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      11.661   2.894   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      11.450   1.368   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      13.088   3.473   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       9.182   4.791   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.390  -3.788   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.674  -4.520   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      17.156   3.687   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      18.583   4.267   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      18.794   5.793   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   45                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10   44                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   40                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    5                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   43                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   42                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   19   24   41                                             
CONECT   24   23   25   38                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   22   28                                                  
CONECT   28   27                                                            
CONECT   29   26   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   37                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   33                                                       
CONECT   38   24   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38    7                                                       
CONECT   41   23                                                            
CONECT   42   15                                                            
CONECT   43   13                                                            
CONECT   44    5   45                                                       
CONECT   45   44    2   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

COMPND    HMDB0254726
HETATM    1  C1  UNL     1      -4.172   4.518  -1.205  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.558   3.523  -0.269  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.629   2.227  -0.530  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.927   1.160   0.455  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.336  -0.171   0.157  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.110  -0.193  -0.672  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.882  -0.747   0.015  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.266  -2.081   0.618  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.675  -2.072   1.164  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.681  -2.867   2.455  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.047  -4.308   2.217  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.410  -4.408   1.544  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.345  -5.363   0.356  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.710  -3.020   0.999  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.939  -3.098   0.125  1.00  0.00           C  
HETATM   16  O1  UNL     1      -3.584  -2.630   0.284  1.00  0.00           O  
HETATM   17  O2  UNL     1      -3.025  -0.755   1.408  1.00  0.00           O  
HETATM   18  O3  UNL     1      -0.384   0.067   1.012  1.00  0.00           O  
HETATM   19  C16 UNL     1       0.825   0.249   1.564  1.00  0.00           C  
HETATM   20  O4  UNL     1       0.946   0.111   2.829  1.00  0.00           O  
HETATM   21  C17 UNL     1       2.097   0.609   0.850  1.00  0.00           C  
HETATM   22  C18 UNL     1       2.672  -0.686   0.441  1.00  0.00           C  
HETATM   23  C19 UNL     1       3.122  -0.945  -0.745  1.00  0.00           C  
HETATM   24  C20 UNL     1       3.695  -2.305  -1.072  1.00  0.00           C  
HETATM   25  O5  UNL     1       5.033  -2.189  -1.484  1.00  0.00           O  
HETATM   26  C21 UNL     1       6.007  -1.644  -0.682  1.00  0.00           C  
HETATM   27  O6  UNL     1       5.700  -1.224   0.478  1.00  0.00           O  
HETATM   28  C22 UNL     1       7.389  -1.532  -1.130  1.00  0.00           C  
HETATM   29  C23 UNL     1       7.867  -1.945  -2.344  1.00  0.00           C  
HETATM   30  C24 UNL     1       9.210  -1.677  -2.401  1.00  0.00           C  
HETATM   31  C25 UNL     1       9.530  -1.090  -1.184  1.00  0.00           C  
HETATM   32  N1  UNL     1       8.425  -1.019  -0.452  1.00  0.00           N  
HETATM   33  C26 UNL     1       3.102   0.063  -1.821  1.00  0.00           C  
HETATM   34  O7  UNL     1       2.045  -0.102  -2.702  1.00  0.00           O  
HETATM   35  C27 UNL     1       3.135   1.406  -1.176  1.00  0.00           C  
HETATM   36  O8  UNL     1       2.941   2.480  -1.995  1.00  0.00           O  
HETATM   37  C28 UNL     1       2.898   3.534  -1.088  1.00  0.00           C  
HETATM   38  C29 UNL     1       2.166   3.003   0.104  1.00  0.00           C  
HETATM   39  C30 UNL     1       1.797   3.632   1.195  1.00  0.00           C  
HETATM   40  C31 UNL     1       0.628   3.408   1.994  1.00  0.00           C  
HETATM   41  C32 UNL     1      -0.634   3.349   1.631  1.00  0.00           C  
HETATM   42  C33 UNL     1      -1.396   4.255   0.779  1.00  0.00           C  
HETATM   43  C34 UNL     1      -1.091   4.161  -0.696  1.00  0.00           C  
HETATM   44  C35 UNL     1      -2.874   3.982   0.947  1.00  0.00           C  
HETATM   45  C36 UNL     1       1.941   1.595  -0.220  1.00  0.00           C  
HETATM   46  O9  UNL     1       0.788   1.541  -0.975  1.00  0.00           O  
HETATM   47  H1  UNL     1      -3.829   4.418  -2.241  1.00  0.00           H  
HETATM   48  H2  UNL     1      -5.296   4.405  -1.261  1.00  0.00           H  
HETATM   49  H3  UNL     1      -4.021   5.528  -0.806  1.00  0.00           H  
HETATM   50  H4  UNL     1      -3.463   1.912  -1.569  1.00  0.00           H  
HETATM   51  H5  UNL     1      -5.054   1.021   0.391  1.00  0.00           H  
HETATM   52  H6  UNL     1      -3.751   1.456   1.509  1.00  0.00           H  
HETATM   53  H7  UNL     1      -4.094  -0.875  -0.300  1.00  0.00           H  
HETATM   54  H8  UNL     1      -1.841   0.812  -1.096  1.00  0.00           H  
HETATM   55  H9  UNL     1      -2.257  -0.832  -1.591  1.00  0.00           H  
HETATM   56  H10 UNL     1      -0.119  -1.006  -0.773  1.00  0.00           H  
HETATM   57  H11 UNL     1      -0.516  -2.313   1.404  1.00  0.00           H  
HETATM   58  H12 UNL     1      -1.170  -2.861  -0.158  1.00  0.00           H  
HETATM   59  H13 UNL     1      -3.347  -2.403   3.225  1.00  0.00           H  
HETATM   60  H14 UNL     1      -1.657  -2.861   2.915  1.00  0.00           H  
HETATM   61  H15 UNL     1      -3.031  -4.841   3.179  1.00  0.00           H  
HETATM   62  H16 UNL     1      -2.281  -4.719   1.514  1.00  0.00           H  
HETATM   63  H17 UNL     1      -5.182  -4.719   2.275  1.00  0.00           H  
HETATM   64  H18 UNL     1      -3.525  -6.117   0.530  1.00  0.00           H  
HETATM   65  H19 UNL     1      -4.235  -4.799  -0.570  1.00  0.00           H  
HETATM   66  H20 UNL     1      -5.307  -5.915   0.309  1.00  0.00           H  
HETATM   67  H21 UNL     1      -4.868  -2.351   1.868  1.00  0.00           H  
HETATM   68  H22 UNL     1      -6.553  -4.010   0.318  1.00  0.00           H  
HETATM   69  H23 UNL     1      -5.708  -3.061  -0.958  1.00  0.00           H  
HETATM   70  H24 UNL     1      -6.568  -2.224   0.354  1.00  0.00           H  
HETATM   71  H25 UNL     1       2.843   1.027   1.579  1.00  0.00           H  
HETATM   72  H26 UNL     1       2.715  -1.477   1.210  1.00  0.00           H  
HETATM   73  H27 UNL     1       3.648  -2.991  -0.215  1.00  0.00           H  
HETATM   74  H28 UNL     1       3.044  -2.727  -1.870  1.00  0.00           H  
HETATM   75  H29 UNL     1       7.308  -2.407  -3.144  1.00  0.00           H  
HETATM   76  H30 UNL     1       9.842  -1.897  -3.240  1.00  0.00           H  
HETATM   77  H31 UNL     1      10.509  -0.756  -0.898  1.00  0.00           H  
HETATM   78  H32 UNL     1       8.377  -0.615   0.525  1.00  0.00           H  
HETATM   79  H33 UNL     1       4.048  -0.048  -2.392  1.00  0.00           H  
HETATM   80  H34 UNL     1       2.362  -0.340  -3.590  1.00  0.00           H  
HETATM   81  H35 UNL     1       4.037   1.525  -0.581  1.00  0.00           H  
HETATM   82  H36 UNL     1       3.934   3.800  -0.776  1.00  0.00           H  
HETATM   83  H37 UNL     1       2.387   4.374  -1.576  1.00  0.00           H  
HETATM   84  H38 UNL     1       2.474   4.430   1.537  1.00  0.00           H  
HETATM   85  H39 UNL     1       0.788   3.255   3.086  1.00  0.00           H  
HETATM   86  H40 UNL     1      -1.173   2.473   2.055  1.00  0.00           H  
HETATM   87  H41 UNL     1      -1.184   5.334   1.050  1.00  0.00           H  
HETATM   88  H42 UNL     1      -0.063   4.483  -0.955  1.00  0.00           H  
HETATM   89  H43 UNL     1      -1.743   4.942  -1.188  1.00  0.00           H  
HETATM   90  H44 UNL     1      -1.401   3.195  -1.095  1.00  0.00           H  
HETATM   91  H45 UNL     1      -2.965   3.255   1.792  1.00  0.00           H  
HETATM   92  H46 UNL     1      -3.330   4.921   1.359  1.00  0.00           H  
HETATM   93  H47 UNL     1       0.934   1.798  -1.919  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3    3   44
CONECT    3    4   50
CONECT    4    5   51   52
CONECT    5    6   17   53
CONECT    6    7   54   55
CONECT    7    8   18   56
CONECT    8    9   57   58
CONECT    9   10   16   17
CONECT   10   11   59   60
CONECT   11   12   61   62
CONECT   12   13   14   63
CONECT   13   64   65   66
CONECT   14   15   16   67
CONECT   15   68   69   70
CONECT   18   19
CONECT   19   20   20   21
CONECT   21   22   45   71
CONECT   22   23   23   72
CONECT   23   24   33
CONECT   24   25   73   74
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29   29   32
CONECT   29   30   75
CONECT   30   31   31   76
CONECT   31   32   77
CONECT   32   78
CONECT   33   34   35   79
CONECT   34   80
CONECT   35   36   45   81
CONECT   36   37
CONECT   37   38   82   83
CONECT   38   39   39   45
CONECT   39   40   84
CONECT   40   41   41   85
CONECT   41   42   86
CONECT   42   43   44   87
CONECT   43   88   89   90
CONECT   44   91   92
CONECT   45   46
CONECT   46   93
END

HMDB0254726
     RDKit          3D
milbemycin alpha9
 93 98  0  0  0  0  0  0  0  0999 V2000
   -4.1720    4.5177   -1.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5582    3.5229   -0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6290    2.2268   -0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9268    1.1600    0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3359   -0.1713    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1099   -0.1935   -0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8821   -0.7472    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657   -2.0813    0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6746   -2.0725    1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6807   -2.8666    2.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0471   -4.3082    2.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4101   -4.4077    1.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3449   -5.3628    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7095   -3.0200    0.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9391   -3.0978    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5841   -2.6301    0.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0254   -0.7552    1.4079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3843    0.0670    1.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254    0.2493    1.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456    0.1110    2.8286 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0970    0.6088    0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723   -0.6858    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1217   -0.9453   -0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6949   -2.3048   -1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0332   -2.1893   -1.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0067   -1.6436   -0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6998   -1.2242    0.4778 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3893   -1.5325   -1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8672   -1.9448   -2.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2104   -1.6770   -2.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5298   -1.0899   -1.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4251   -1.0189   -0.4517 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1015    0.0632   -1.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446   -0.1023   -2.7017 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1354    1.4063   -1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9412    2.4796   -1.9954 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8977    3.5343   -1.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1661    3.0033    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965    3.6321    1.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285    3.4077    1.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336    3.3493    1.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3964    4.2546    0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909    4.1611   -0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8744    3.9824    0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414    1.5950   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7882    1.5407   -0.9752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8292    4.4182   -2.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2963    4.4052   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0211    5.5276   -0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4630    1.9116   -1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0544    1.0205    0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7513    1.4559    1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0937   -0.8747   -0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8408    0.8121   -1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2571   -0.8317   -1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191   -1.0059   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5162   -2.3126    1.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1703   -2.8609   -0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475   -2.4034    3.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6568   -2.8610    2.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0310   -4.8410    3.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2813   -4.7188    1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1825   -4.7188    2.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5249   -6.1170    0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2349   -4.7994   -0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3066   -5.9152    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8685   -2.3512    1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5533   -4.0104    0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7079   -3.0611   -0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5675   -2.2242    0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433    1.0270    1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7145   -1.4771    1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6478   -2.9912   -0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0441   -2.7269   -1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3081   -2.4074   -3.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8418   -1.8969   -3.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5088   -0.7561   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3766   -0.6147    0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0484   -0.0475   -2.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3624   -0.3397   -3.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371    1.5250   -0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336    3.7995   -0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3868    4.3742   -1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4736    4.4303    1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7882    3.2550    3.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1730    2.4734    2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1841    5.3341    1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0627    4.4833   -0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7434    4.9417   -1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4007    3.1955   -1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9647    3.2552    1.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3304    4.9211    1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9340    1.7980   -1.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
  9 17  1  0
  7 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 23 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 38 45  1  0
 45 46  1  0
 44  2  1  0
 17  5  1  0
 45 21  1  0
 16  9  1  0
 32 28  1  0
 45 35  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  8 57  1  0
  8 58  1  0
 10 59  1  0
 10 60  1  0
 11 61  1  0
 11 62  1  0
 12 63  1  0
 13 64  1  0
 13 65  1  0
 13 66  1  0
 14 67  1  0
 15 68  1  0
 15 69  1  0
 15 70  1  0
 21 71  1  0
 22 72  1  0
 24 73  1  0
 24 74  1  0
 29 75  1  0
 30 76  1  0
 31 77  1  0
 32 78  1  0
 33 79  1  0
 34 80  1  0
 35 81  1  0
 37 82  1  0
 37 83  1  0
 39 84  1  0
 40 85  1  0
 41 86  1  0
 42 87  1  0
 43 88  1  0
 43 89  1  0
 43 90  1  0
 44 91  1  0
 44 92  1  0
 46 93  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Milbemycin a9	Generator
Milbemycin α9	Generator

Chemical Formula

C₃₆H₄₇NO₉

Average Molecular Weight

637.77

Monoisotopic Molecular Weight

637.325082097

IUPAC Name

{21',24'-dihydroxy-5,6,11',13'-tetramethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-22'-yl}methyl 1H-pyrrole-2-carboxylate

Traditional Name

21',24'-dihydroxy-5,6,11',13'-tetramethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl 1H-pyrrole-2-carboxylate

CAS Registry Number

Not Available

SMILES

CC1CCC2(CC3CC(CC=C(C)CC(C)C=CC=C4COC5C(O)C(COC(=O)C6=CC=CN6)=CC(C(=O)O3)C45O)O2)OC1C

InChI Identifier

InChI=1S/C36H47NO9/c1-21-7-5-8-26-20-42-32-31(38)25(19-43-34(40)30-9-6-14-37-30)16-29(36(26,32)41)33(39)44-28-17-27(11-10-22(2)15-21)46-35(18-28)13-12-23(3)24(4)45-35/h5-10,14,16,21,23-24,27-29,31-32,37-38,41H,11-13,15,17-20H2,1-4H3

InChI Key

CKRJPYYQWZCUGP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as milbemycins. These are a group of macrolides with a structure containing a 16-membered lactone ring fused to a 1,7-dioxaspiroundecane ring system and to either a benzofuran (or hydrogenated derivative thereof). In some cases (e.G. Milbemycin E), the tetrahydrofuranyl ring is missing. Milbemycins can be o-glycosylated at C13 to form Avermectins. Milbemycins are produced by Streptomyces species.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Milbemycins

Direct Parent

Milbemycins

Alternative Parents

Substituents

Milbemycin
Pyrrole-2-carboxylic acid or derivatives
Ketal
Dicarboxylic acid or derivatives
Oxane
Substituted pyrrole
Heteroaromatic compound
Tertiary alcohol
Pyrrole
Oxolane
Secondary alcohol
Carboxylic acid ester
Lactone
Oxacycle
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Dialkyl ether
Acetal
Ether
Organopnictogen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Alcohol
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	5	ALOGPS
logP	4.22	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	12.29	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	136.54 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	173.31 m³·mol⁻¹	ChemAxon
Polarizability	69.46 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	282.059	30932474
DeepCCS	[M+Na]+	257.885	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
milbemycin alpha9	CC1CCC2(CC3CC(CC=C(C)CC(C)C=CC=C4COC5C(O)C(COC(=O)C6=CC=CN6)=CC(C(=O)O3)C45O)O2)OC1C	5116.7	Standard polar	33892256
milbemycin alpha9	CC1CCC2(CC3CC(CC=C(C)CC(C)C=CC=C4COC5C(O)C(COC(=O)C6=CC=CN6)=CC(C(=O)O3)C45O)O2)OC1C	4542.3	Standard non polar	33892256
milbemycin alpha9	CC1CCC2(CC3CC(CC=C(C)CC(C)C=CC=C4COC5C(O)C(COC(=O)C6=CC=CN6)=CC(C(=O)O3)C45O)O2)OC1C	4922.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
milbemycin alpha9,3TMS,isomer #1	CC1=CCC2CC(CC3(CCC(C)C(C)O3)O2)OC(=O)C2C=C(COC(=O)C3=CC=CN3[Si](C)(C)C)C(O[Si](C)(C)C)C3OCC(=CC=CC(C)C1)C23O[Si](C)(C)C	4971.8	Semi standard non polar	33892256
milbemycin alpha9,3TMS,isomer #1	CC1=CCC2CC(CC3(CCC(C)C(C)O3)O2)OC(=O)C2C=C(COC(=O)C3=CC=CN3[Si](C)(C)C)C(O[Si](C)(C)C)C3OCC(=CC=CC(C)C1)C23O[Si](C)(C)C	4598.1	Standard non polar	33892256
milbemycin alpha9,3TMS,isomer #1	CC1=CCC2CC(CC3(CCC(C)C(C)O3)O2)OC(=O)C2C=C(COC(=O)C3=CC=CN3[Si](C)(C)C)C(O[Si](C)(C)C)C3OCC(=CC=CC(C)C1)C23O[Si](C)(C)C	5877.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Milbemycin alpha9 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Milbemycin alpha9 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Milbemycin alpha9 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Milbemycin alpha9 GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Milbemycin alpha9 GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Milbemycin alpha9 GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Milbemycin alpha9 GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Milbemycin alpha9 GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Milbemycin alpha9 GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Milbemycin alpha9 GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Milbemycin alpha9 GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Milbemycin alpha9 GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Milbemycin alpha9 10V, Negative-QTOF	splash10-000i-1000009000-989ba514144903875dcb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Milbemycin alpha9 20V, Negative-QTOF	splash10-002f-0300096000-d289ac691979221a1acd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Milbemycin alpha9 40V, Negative-QTOF	splash10-014i-9200043000-94ebed7bb8e753b60be6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Milbemycin alpha9 10V, Positive-QTOF	splash10-000i-0000019000-058fa34fdaf1f4b32bba	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Milbemycin alpha9 20V, Positive-QTOF	splash10-0kg9-5000096000-ddc7e606bcfe9c1fe7e6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Milbemycin alpha9 40V, Positive-QTOF	splash10-000f-6000096000-d5d4c87e07b359e51ac1	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

85083831

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 Milbemycin alpha9 (HMDB0254726)

MOL for HMDB0254726 (Milbemycin alpha9)

3D MOL for HMDB0254726 (Milbemycin alpha9)

3D SDF for HMDB0254726 (Milbemycin alpha9)

3D-SDF for HMDB0254726 (Milbemycin alpha9)

PDB for HMDB0254726 (Milbemycin alpha9)

3D PDB for HMDB0254726 (Milbemycin alpha9)

SMILES for HMDB0254726 (Milbemycin alpha9)

INCHI for HMDB0254726 (Milbemycin alpha9)

Structure for HMDB0254726 (Milbemycin alpha9)

3D Structure for HMDB0254726 (Milbemycin alpha9)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra