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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:07:00 UTC

Update Date

2021-09-26 23:08:55 UTC

HMDB ID

HMDB0254725

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Milbemycin alpha7

Description

Milbemycin alpha7, also known as milbemycin α7, 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 very few articles have been published on Milbemycin alpha7. This compound has been identified in human blood as reported by (PMID: 31557052 ). Milbemycin alpha7 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Milbemycin alpha7 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

  Mrv1533004161509302D          

 49 53  0  0  0  0            999 V2000
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4125  -10.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0000  -11.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1930  -11.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5256  -11.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6118  -12.3614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7719  -11.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6857  -10.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4449  -10.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1045  -11.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 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
 23 22  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 27  1  4  0  0  0
 29 30  2  0  0  0  0
 31 30  1  4  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 19 43  1  0  0  0  0
 40 44  1  0  0  0  0
 32 44  1  0  0  0  0
 35 44  1  0  0  0  0
 44 45  1  0  0  0  0
 38 46  1  0  0  0  0
 21 47  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 10 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END

HMDB0254725
     RDKit          3D
Milbemycin alpha7
107111  0  0  0  0  0  0  0  0999 V2000
    8.5495    1.2097    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8378    1.8455   -1.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7575    1.8886   -2.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2059    0.7247   -2.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5680   -0.4211   -2.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3849   -1.2688   -1.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324   -0.0241   -1.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9256    1.1538   -1.4775 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6399   -1.0240   -0.9558 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4646   -0.8520   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6242   -1.2067    1.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333   -0.1975    1.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3209   -1.2124    1.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4104   -2.2705    3.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5095   -1.9862    4.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1933   -1.5050    1.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765   -1.0134   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1438   -1.6028   -0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304   -1.1196   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1034    0.1160    0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1534    0.9364   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1502    2.3894    0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2520    2.7604    1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1365    3.7260    0.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7080    4.5076    2.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5776    4.0491   -0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4344    2.9127   -1.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7217    3.2808   -2.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6163    2.7310   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8448    2.4495   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3620    1.3121   -1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3890    0.0549   -0.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0365   -1.1811   -1.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7066   -1.6425   -0.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8800   -1.4506    0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4801   -2.7682    1.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6460   -3.5684    1.3346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5221   -3.4604    0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6272   -4.9251    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5949   -2.7360   -0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4738   -1.2751    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6479   -0.7245   -1.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2407   -0.2175   -2.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2847   -0.7262   -1.0865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7339   -0.5586    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5430    0.3734    1.3198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1195    0.3707   -0.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786   -1.5392   -0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294   -2.9155   -0.6860 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8415    1.9442    0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1235    0.2720    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4571    1.1163    0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1284    2.9209   -1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7343    1.3486   -1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9111    2.5223   -1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1245    2.6681   -3.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0473    0.3394   -3.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4624    1.1291   -3.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2286   -1.1213   -3.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0845   -1.1499   -0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1446   -2.3695   -1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4553   -1.0955   -1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2523    0.2578   -0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1422   -2.1936    1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5507   -0.6059    1.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188    0.6752    1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153    0.2232    2.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1860   -0.2183    2.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4535   -2.2483    3.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4824   -3.2836    2.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364   -2.7825    4.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5194   -1.9910    3.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2538   -1.0616    4.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846   -1.3677   -1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0864   -2.7015   -0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8876   -1.9146    0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0404    0.6821    0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6275   -0.1232    1.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363    0.8282   -1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8278    2.6163    0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1349    2.9788   -0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399    2.1727    2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9934    5.2447    2.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6373    5.0009    1.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9458    3.7852    2.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1505    4.9974   -0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6881    4.2281   -1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8104    2.0039   -0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2613    4.2497   -2.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2377    2.5028   -3.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7469    3.4663   -2.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4081    2.8601    0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5874    3.2317   -0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8268    1.5145   -2.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7527   -0.9087   -2.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3148   -1.9499   -1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5087   -0.9345    1.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1277   -2.7401    2.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8549   -3.9270    0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4074   -5.3740    0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6664   -5.3882    0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8379   -5.1466   -0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8807   -3.2096   -0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8108   -1.1750    0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7297    0.2395    1.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1921   -1.2428   -1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285   -3.1951    0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
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M  END

  Mrv1533004161509302D          

 49 53  0  0  0  0            999 V2000
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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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  9 10  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0254725

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC(C)C(=O)OC1C(C)C(CC)OC2(CC3CC(CC=C(C)CC(C)C=CC=C4COC5C(O)C(C)=CC(C(=O)O3)C45O)O2)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H58O10/c1-8-10-13-24(5)36(42)47-33-26(7)31(9-2)49-38(34(33)41)20-29-19-28(48-38)16-15-23(4)17-22(3)12-11-14-27-21-45-35-32(40)25(6)18-30(37(43)46-29)39(27,35)44/h11-12,14-15,18,22,24,26,28-35,40-41,44H,8-10,13,16-17,19-21H2,1-7H3

> <INCHI_KEY>
PBHMHYCTLBOOTP-UHFFFAOYSA-N

> <FORMULA>
C39H58O10

> <MOLECULAR_WEIGHT>
686.883

> <EXACT_MASS>
686.402998068

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
75.26036984531953

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-ethyl-3,21',24'-trihydroxy-5,11',13',22'-tetramethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-4-yl 2-methylhexanoate

> <ALOGPS_LOGP>
5.78

> <JCHEM_LOGP>
5.6681882356666655

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.722922204703128

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.097558525645859

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4490751341790675

> <JCHEM_POLAR_SURFACE_AREA>
140.98000000000002

> <JCHEM_REFRACTIVITY>
186.26600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-ethyl-3,21',24'-trihydroxy-5,11',13',22'-tetramethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-4-yl 2-methylhexanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254725
     RDKit          3D
Milbemycin alpha7
107111  0  0  0  0  0  0  0  0999 V2000
    8.5495    1.2097    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6242   -1.2067    1.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1438   -1.6028   -0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8278    2.6163    0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1349    2.9788   -0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399    2.1727    2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9934    5.2447    2.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6373    5.0009    1.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9458    3.7852    2.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1505    4.9974   -0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6881    4.2281   -1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8104    2.0039   -0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2613    4.2497   -2.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2377    2.5028   -3.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7469    3.4663   -2.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4081    2.8601    0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5874    3.2317   -0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8268    1.5145   -2.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7527   -0.9087   -2.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3148   -1.9499   -1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5087   -0.9345    1.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1277   -2.7401    2.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8549   -3.9270    0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4074   -5.3740    0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6664   -5.3882    0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8379   -5.1466   -0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8807   -3.2096   -0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8108   -1.1750    0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7297    0.2395    1.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1921   -1.2428   -1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285   -3.1951    0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
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 27 29  1  0
 29 30  2  0
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 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
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 38 39  1  0
 38 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 41 45  1  0
 45 46  1  0
 21 47  1  0
 17 48  1  0
 48 49  1  0
 48 10  1  0
 47 17  1  0
 44 19  1  0
 45 32  1  0
 45 35  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  2 54  1  0
  3 55  1  0
  3 56  1  0
  4 57  1  0
  4 58  1  0
  5 59  1  0
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  6 62  1  0
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 33 95  1  0
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 37 99  1  0
 39100  1  0
 39101  1  0
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 40103  1  0
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 46105  1  0
 48106  1  0
 49107  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       6.668 -13.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336 -13.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003 -13.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.337 -10.780   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      14.670 -13.090   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.004 -10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.338  -8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      18.672 -10.780   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      22.673 -11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.006 -12.320   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      25.340 -11.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.340 -10.010   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      26.674 -12.320   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      26.674 -13.860   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      28.007 -14.630   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      25.340 -14.630   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      25.340 -16.170   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      24.006 -16.940   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      24.006 -18.480   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      25.037 -19.624   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      24.267 -20.958   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      22.760 -20.638   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.514 -21.543   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      21.675 -23.075   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      20.108 -20.917   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      19.947 -19.385   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      21.339 -18.480   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      22.673 -16.170   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      20.005 -16.170   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      22.673 -19.250   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      21.364 -20.062   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      18.862 -21.822   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      20.005 -11.550   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      17.338 -13.090   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      17.338 -14.630   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   48                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18   47   48                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   43                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   47                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   44                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   44                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   46                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   44                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   19                                                       
CONECT   44   40   32   35   45                                             
CONECT   45   44                                                            
CONECT   46   38                                                            
CONECT   47   21   17                                                       
CONECT   48   17   10   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

COMPND    HMDB0254725
HETATM    1  C1  UNL     1       8.550   1.210   0.009  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.838   1.845  -1.304  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.757   1.889  -2.308  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.206   0.725  -2.969  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.568  -0.421  -2.339  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.385  -1.269  -1.433  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.332  -0.024  -1.571  1.00  0.00           C  
HETATM    8  O1  UNL     1       4.926   1.154  -1.477  1.00  0.00           O  
HETATM    9  O2  UNL     1       4.640  -1.024  -0.956  1.00  0.00           O  
HETATM   10  C8  UNL     1       3.465  -0.852  -0.196  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.624  -1.207   1.236  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.533  -0.198   1.927  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.321  -1.212   1.959  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.410  -2.270   3.058  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.510  -1.986   4.039  1.00  0.00           C  
HETATM   16  O3  UNL     1       1.193  -1.505   1.259  1.00  0.00           O  
HETATM   17  C14 UNL     1       1.077  -1.013  -0.020  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.144  -1.603  -0.678  1.00  0.00           C  
HETATM   19  C16 UNL     1      -1.430  -1.120  -0.054  1.00  0.00           C  
HETATM   20  C17 UNL     1      -1.103   0.116   0.761  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.153   0.936  -0.117  1.00  0.00           C  
HETATM   22  C19 UNL     1      -0.150   2.389   0.236  1.00  0.00           C  
HETATM   23  C20 UNL     1      -1.252   2.760   1.131  1.00  0.00           C  
HETATM   24  C21 UNL     1      -2.137   3.726   0.925  1.00  0.00           C  
HETATM   25  C22 UNL     1      -2.708   4.508   2.087  1.00  0.00           C  
HETATM   26  C23 UNL     1      -2.578   4.049  -0.446  1.00  0.00           C  
HETATM   27  C24 UNL     1      -3.434   2.913  -1.028  1.00  0.00           C  
HETATM   28  C25 UNL     1      -3.722   3.281  -2.441  1.00  0.00           C  
HETATM   29  C26 UNL     1      -4.616   2.731  -0.168  1.00  0.00           C  
HETATM   30  C27 UNL     1      -5.845   2.449  -0.513  1.00  0.00           C  
HETATM   31  C28 UNL     1      -6.362   1.312  -1.220  1.00  0.00           C  
HETATM   32  C29 UNL     1      -6.389   0.055  -0.887  1.00  0.00           C  
HETATM   33  C30 UNL     1      -7.036  -1.181  -1.483  1.00  0.00           C  
HETATM   34  O4  UNL     1      -7.707  -1.643  -0.347  1.00  0.00           O  
HETATM   35  C31 UNL     1      -6.880  -1.451   0.751  1.00  0.00           C  
HETATM   36  C32 UNL     1      -6.480  -2.768   1.304  1.00  0.00           C  
HETATM   37  O5  UNL     1      -7.646  -3.568   1.335  1.00  0.00           O  
HETATM   38  C33 UNL     1      -5.522  -3.460   0.400  1.00  0.00           C  
HETATM   39  C34 UNL     1      -5.627  -4.925   0.171  1.00  0.00           C  
HETATM   40  C35 UNL     1      -4.595  -2.736  -0.176  1.00  0.00           C  
HETATM   41  C36 UNL     1      -4.474  -1.275   0.040  1.00  0.00           C  
HETATM   42  C37 UNL     1      -3.648  -0.724  -1.060  1.00  0.00           C  
HETATM   43  O6  UNL     1      -4.241  -0.218  -2.043  1.00  0.00           O  
HETATM   44  O7  UNL     1      -2.285  -0.726  -1.086  1.00  0.00           O  
HETATM   45  C38 UNL     1      -5.734  -0.559   0.315  1.00  0.00           C  
HETATM   46  O8  UNL     1      -5.543   0.373   1.320  1.00  0.00           O  
HETATM   47  O9  UNL     1       1.119   0.371  -0.115  1.00  0.00           O  
HETATM   48  C39 UNL     1       2.279  -1.539  -0.783  1.00  0.00           C  
HETATM   49  O10 UNL     1       2.329  -2.915  -0.686  1.00  0.00           O  
HETATM   50  H1  UNL     1       8.841   1.944   0.839  1.00  0.00           H  
HETATM   51  H2  UNL     1       9.123   0.272   0.182  1.00  0.00           H  
HETATM   52  H3  UNL     1       7.457   1.116   0.141  1.00  0.00           H  
HETATM   53  H4  UNL     1       9.128   2.921  -1.094  1.00  0.00           H  
HETATM   54  H5  UNL     1       9.734   1.349  -1.805  1.00  0.00           H  
HETATM   55  H6  UNL     1       6.911   2.522  -1.820  1.00  0.00           H  
HETATM   56  H7  UNL     1       8.124   2.668  -3.096  1.00  0.00           H  
HETATM   57  H8  UNL     1       8.047   0.339  -3.683  1.00  0.00           H  
HETATM   58  H9  UNL     1       6.462   1.129  -3.755  1.00  0.00           H  
HETATM   59  H10 UNL     1       6.229  -1.121  -3.185  1.00  0.00           H  
HETATM   60  H11 UNL     1       7.084  -1.150  -0.376  1.00  0.00           H  
HETATM   61  H12 UNL     1       7.145  -2.369  -1.660  1.00  0.00           H  
HETATM   62  H13 UNL     1       8.455  -1.095  -1.624  1.00  0.00           H  
HETATM   63  H14 UNL     1       3.252   0.258  -0.229  1.00  0.00           H  
HETATM   64  H15 UNL     1       4.142  -2.194   1.301  1.00  0.00           H  
HETATM   65  H16 UNL     1       5.551  -0.606   1.993  1.00  0.00           H  
HETATM   66  H17 UNL     1       4.619   0.675   1.212  1.00  0.00           H  
HETATM   67  H18 UNL     1       4.115   0.223   2.840  1.00  0.00           H  
HETATM   68  H19 UNL     1       2.186  -0.218   2.458  1.00  0.00           H  
HETATM   69  H20 UNL     1       1.453  -2.248   3.643  1.00  0.00           H  
HETATM   70  H21 UNL     1       2.482  -3.284   2.633  1.00  0.00           H  
HETATM   71  H22 UNL     1       3.536  -2.782   4.849  1.00  0.00           H  
HETATM   72  H23 UNL     1       4.519  -1.991   3.622  1.00  0.00           H  
HETATM   73  H24 UNL     1       3.254  -1.062   4.628  1.00  0.00           H  
HETATM   74  H25 UNL     1      -0.085  -1.368  -1.758  1.00  0.00           H  
HETATM   75  H26 UNL     1      -0.086  -2.701  -0.573  1.00  0.00           H  
HETATM   76  H27 UNL     1      -1.888  -1.915   0.573  1.00  0.00           H  
HETATM   77  H28 UNL     1      -2.040   0.682   0.868  1.00  0.00           H  
HETATM   78  H29 UNL     1      -0.628  -0.123   1.732  1.00  0.00           H  
HETATM   79  H30 UNL     1      -0.536   0.828  -1.153  1.00  0.00           H  
HETATM   80  H31 UNL     1       0.828   2.616   0.763  1.00  0.00           H  
HETATM   81  H32 UNL     1      -0.135   2.979  -0.706  1.00  0.00           H  
HETATM   82  H33 UNL     1      -1.340   2.173   2.062  1.00  0.00           H  
HETATM   83  H34 UNL     1      -1.993   5.245   2.476  1.00  0.00           H  
HETATM   84  H35 UNL     1      -3.637   5.001   1.752  1.00  0.00           H  
HETATM   85  H36 UNL     1      -2.946   3.785   2.922  1.00  0.00           H  
HETATM   86  H37 UNL     1      -3.150   4.997  -0.442  1.00  0.00           H  
HETATM   87  H38 UNL     1      -1.688   4.228  -1.079  1.00  0.00           H  
HETATM   88  H39 UNL     1      -2.810   2.004  -0.957  1.00  0.00           H  
HETATM   89  H40 UNL     1      -4.261   4.250  -2.443  1.00  0.00           H  
HETATM   90  H41 UNL     1      -4.238   2.503  -3.029  1.00  0.00           H  
HETATM   91  H42 UNL     1      -2.747   3.466  -2.940  1.00  0.00           H  
HETATM   92  H43 UNL     1      -4.408   2.860   0.911  1.00  0.00           H  
HETATM   93  H44 UNL     1      -6.587   3.232  -0.198  1.00  0.00           H  
HETATM   94  H45 UNL     1      -6.827   1.515  -2.209  1.00  0.00           H  
HETATM   95  H46 UNL     1      -7.753  -0.909  -2.261  1.00  0.00           H  
HETATM   96  H47 UNL     1      -6.315  -1.950  -1.746  1.00  0.00           H  
HETATM   97  H48 UNL     1      -7.509  -0.934   1.525  1.00  0.00           H  
HETATM   98  H49 UNL     1      -6.128  -2.740   2.361  1.00  0.00           H  
HETATM   99  H50 UNL     1      -7.855  -3.927   0.428  1.00  0.00           H  
HETATM  100  H51 UNL     1      -6.407  -5.374   0.816  1.00  0.00           H  
HETATM  101  H52 UNL     1      -4.666  -5.388   0.499  1.00  0.00           H  
HETATM  102  H53 UNL     1      -5.838  -5.147  -0.900  1.00  0.00           H  
HETATM  103  H54 UNL     1      -3.881  -3.210  -0.838  1.00  0.00           H  
HETATM  104  H55 UNL     1      -3.811  -1.175   0.962  1.00  0.00           H  
HETATM  105  H56 UNL     1      -4.730   0.240   1.835  1.00  0.00           H  
HETATM  106  H57 UNL     1       2.192  -1.243  -1.860  1.00  0.00           H  
HETATM  107  H58 UNL     1       2.428  -3.195   0.238  1.00  0.00           H  
CONECT    1    2   50   51   52
CONECT    2    3   53   54
CONECT    3    4   55   56
CONECT    4    5   57   58
CONECT    5    6    7   59
CONECT    6   60   61   62
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   48   63
CONECT   11   12   13   64
CONECT   12   65   66   67
CONECT   13   14   16   68
CONECT   14   15   69   70
CONECT   15   71   72   73
CONECT   16   17
CONECT   17   18   47   48
CONECT   18   19   74   75
CONECT   19   20   44   76
CONECT   20   21   77   78
CONECT   21   22   47   79
CONECT   22   23   80   81
CONECT   23   24   24   82
CONECT   24   25   26
CONECT   25   83   84   85
CONECT   26   27   86   87
CONECT   27   28   29   88
CONECT   28   89   90   91
CONECT   29   30   30   92
CONECT   30   31   93
CONECT   31   32   32   94
CONECT   32   33   45
CONECT   33   34   95   96
CONECT   34   35
CONECT   35   36   45   97
CONECT   36   37   38   98
CONECT   37   99
CONECT   38   39   40   40
CONECT   39  100  101  102
CONECT   40   41  103
CONECT   41   42   45  104
CONECT   42   43   43   44
CONECT   45   46
CONECT   46  105
CONECT   48   49  106
CONECT   49  107
END

HMDB0254725
     RDKit          3D
Milbemycin alpha7
107111  0  0  0  0  0  0  0  0999 V2000
    8.5495    1.2097    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8378    1.8455   -1.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7575    1.8886   -2.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2059    0.7247   -2.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5680   -0.4211   -2.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3849   -1.2688   -1.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324   -0.0241   -1.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9256    1.1538   -1.4775 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6399   -1.0240   -0.9558 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4646   -0.8520   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6242   -1.2067    1.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333   -0.1975    1.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3209   -1.2124    1.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4104   -2.2705    3.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5095   -1.9862    4.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1933   -1.5050    1.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765   -1.0134   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1438   -1.6028   -0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304   -1.1196   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1034    0.1160    0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1534    0.9364   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1502    2.3894    0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2520    2.7604    1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1365    3.7260    0.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7080    4.5076    2.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5776    4.0491   -0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4344    2.9127   -1.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7217    3.2808   -2.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6163    2.7310   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8448    2.4495   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3620    1.3121   -1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3890    0.0549   -0.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0365   -1.1811   -1.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7066   -1.6425   -0.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8800   -1.4506    0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4801   -2.7682    1.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6460   -3.5684    1.3346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5221   -3.4604    0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6272   -4.9251    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5949   -2.7360   -0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4738   -1.2751    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6479   -0.7245   -1.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2407   -0.2175   -2.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2847   -0.7262   -1.0865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7339   -0.5586    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5430    0.3734    1.3198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1195    0.3707   -0.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786   -1.5392   -0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294   -2.9155   -0.6860 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8415    1.9442    0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1235    0.2720    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4571    1.1163    0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1284    2.9209   -1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7343    1.3486   -1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9111    2.5223   -1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1245    2.6681   -3.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0473    0.3394   -3.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4624    1.1291   -3.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2286   -1.1213   -3.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0845   -1.1499   -0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1446   -2.3695   -1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4553   -1.0955   -1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2523    0.2578   -0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1422   -2.1936    1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5507   -0.6059    1.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188    0.6752    1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153    0.2232    2.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1860   -0.2183    2.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4535   -2.2483    3.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4824   -3.2836    2.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364   -2.7825    4.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5194   -1.9910    3.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2538   -1.0616    4.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846   -1.3677   -1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0864   -2.7015   -0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8876   -1.9146    0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0404    0.6821    0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6275   -0.1232    1.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363    0.8282   -1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8278    2.6163    0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1349    2.9788   -0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399    2.1727    2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9934    5.2447    2.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6373    5.0009    1.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9458    3.7852    2.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1505    4.9974   -0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6881    4.2281   -1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8104    2.0039   -0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2613    4.2497   -2.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2377    2.5028   -3.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7469    3.4663   -2.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4081    2.8601    0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5874    3.2317   -0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8268    1.5145   -2.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7527   -0.9087   -2.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3148   -1.9499   -1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5087   -0.9345    1.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1277   -2.7401    2.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8549   -3.9270    0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4074   -5.3740    0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6664   -5.3882    0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8379   -5.1466   -0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8807   -3.2096   -0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8108   -1.1750    0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7297    0.2395    1.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1921   -1.2428   -1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285   -3.1951    0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 41 45  1  0
 45 46  1  0
 21 47  1  0
 17 48  1  0
 48 49  1  0
 48 10  1  0
 47 17  1  0
 44 19  1  0
 45 32  1  0
 45 35  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  2 54  1  0
  3 55  1  0
  3 56  1  0
  4 57  1  0
  4 58  1  0
  5 59  1  0
  6 60  1  0
  6 61  1  0
  6 62  1  0
 10 63  1  0
 11 64  1  0
 12 65  1  0
 12 66  1  0
 12 67  1  0
 13 68  1  0
 14 69  1  0
 14 70  1  0
 15 71  1  0
 15 72  1  0
 15 73  1  0
 18 74  1  0
 18 75  1  0
 19 76  1  0
 20 77  1  0
 20 78  1  0
 21 79  1  0
 22 80  1  0
 22 81  1  0
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 25 83  1  0
 25 84  1  0
 25 85  1  0
 26 86  1  0
 26 87  1  0
 27 88  1  0
 28 89  1  0
 28 90  1  0
 28 91  1  0
 29 92  1  0
 30 93  1  0
 31 94  1  0
 33 95  1  0
 33 96  1  0
 35 97  1  0
 36 98  1  0
 37 99  1  0
 39100  1  0
 39101  1  0
 39102  1  0
 40103  1  0
 41104  1  0
 46105  1  0
 48106  1  0
 49107  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Milbemycin a7	Generator
Milbemycin α7	Generator
6-Ethyl-3,21',24'-trihydroxy-5,11',13',22'-tetramethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1,.0,]pentacosane]-10',14',16',22'-tetraen-4-yl 2-methylhexanoic acid	HMDB
6-Ethyl-3,21',24'-trihydroxy-5,11',13',22'-tetramethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-4-yl 2-methylhexanoic acid	HMDB

Chemical Formula

C₃₉H₅₈O₁₀

Average Molecular Weight

686.883

Monoisotopic Molecular Weight

686.402998068

IUPAC Name

6-ethyl-3,21',24'-trihydroxy-5,11',13',22'-tetramethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-4-yl 2-methylhexanoate

Traditional Name

6-ethyl-3,21',24'-trihydroxy-5,11',13',22'-tetramethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-4-yl 2-methylhexanoate

CAS Registry Number

Not Available

SMILES

CCCCC(C)C(=O)OC1C(C)C(CC)OC2(CC3CC(CC=C(C)CC(C)C=CC=C4COC5C(O)C(C)=CC(C(=O)O3)C45O)O2)C1O

InChI Identifier

InChI=1S/C39H58O10/c1-8-10-13-24(5)36(42)47-33-26(7)31(9-2)49-38(34(33)41)20-29-19-28(48-38)16-15-23(4)17-22(3)12-11-14-27-21-45-35-32(40)25(6)18-30(37(43)46-29)39(27,35)44/h11-12,14-15,18,22,24,26,28-35,40-41,44H,8-10,13,16-17,19-21H2,1-7H3

InChI Key

PBHMHYCTLBOOTP-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
Ketal
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Monosaccharide
Oxane
Tertiary alcohol
Oxolane
Carboxylic acid ester
Lactone
Secondary alcohol
Acetal
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxide
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	5.78	ALOGPS
logP	5.67	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	12.1	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	140.98 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	186.27 m³·mol⁻¹	ChemAxon
Polarizability	75.26 Å³	ChemAxon
Number of Rings	5	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]-	288.067	30932474
DeepCCS	[M+Na]+	262.812	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Milbemycin alpha7	CCCCC(C)C(=O)OC1C(C)C(CC)OC2(CC3CC(CC=C(C)CC(C)C=CC=C4COC5C(O)C(C)=CC(C(=O)O3)C45O)O2)C1O	4774.3	Standard polar	33892256
Milbemycin alpha7	CCCCC(C)C(=O)OC1C(C)C(CC)OC2(CC3CC(CC=C(C)CC(C)C=CC=C4COC5C(O)C(C)=CC(C(=O)O3)C45O)O2)C1O	4311.7	Standard non polar	33892256
Milbemycin alpha7	CCCCC(C)C(=O)OC1C(C)C(CC)OC2(CC3CC(CC=C(C)CC(C)C=CC=C4COC5C(O)C(C)=CC(C(=O)O3)C45O)O2)C1O	4506.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Milbemycin alpha7 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Milbemycin alpha7 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Milbemycin alpha7 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Milbemycin alpha7 GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Milbemycin alpha7 GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Milbemycin alpha7 GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Milbemycin alpha7 GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Milbemycin alpha7 GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Milbemycin alpha7 GC-MS (TBDMS_1_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 alpha7 10V, Positive-QTOF	splash10-000i-0000019000-1323e04c8da3cc9219ce	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Milbemycin alpha7 20V, Positive-QTOF	splash10-0a4r-9000163000-e89005c26a607f178c58	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Milbemycin alpha7 40V, Positive-QTOF	splash10-0006-9000121000-5e617e654d8e904633ca	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Milbemycin alpha7 10V, Negative-QTOF	splash10-000i-0200039000-4980e6d161e2f3d9cc5a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Milbemycin alpha7 20V, Negative-QTOF	splash10-000i-2200097000-56f33fc466db024f4526	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Milbemycin alpha7 40V, Negative-QTOF	splash10-0a4i-9200104000-ece33436e00c8e1a4e4f	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

185843

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 alpha7 (HMDB0254725)

MOL for HMDB0254725 (Milbemycin alpha7)

3D MOL for HMDB0254725 (Milbemycin alpha7)

3D SDF for HMDB0254725 (Milbemycin alpha7)

3D-SDF for HMDB0254725 (Milbemycin alpha7)

PDB for HMDB0254725 (Milbemycin alpha7)

3D PDB for HMDB0254725 (Milbemycin alpha7)

SMILES for HMDB0254725 (Milbemycin alpha7)

INCHI for HMDB0254725 (Milbemycin alpha7)

Structure for HMDB0254725 (Milbemycin alpha7)

3D Structure for HMDB0254725 (Milbemycin alpha7)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra