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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:48:38 UTC

Update Date

2021-09-26 23:15:11 UTC

HMDB ID

HMDB0258366

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Solithromycin

Description

1-{4-[4-(3-aminophenyl)-1H-1,2,3-triazol-1-yl]butyl}-10-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-7-fluoro-11-methoxy-3a,7,9,11,13,15-hexamethyl-tetradecahydro-1H-oxacyclotetradeca[4,3-d][1,3]oxazole-2,6,8,14-tetrone belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine. Based on a literature review very few articles have been published on 1-{4-[4-(3-aminophenyl)-1H-1,2,3-triazol-1-yl]butyl}-10-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-7-fluoro-11-methoxy-3a,7,9,11,13,15-hexamethyl-tetradecahydro-1H-oxacyclotetradeca[4,3-d][1,3]oxazole-2,6,8,14-tetrone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Solithromycin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Solithromycin 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


  Mrv1652309112121482D          

 60 64  0  0  0  0            999 V2000
    0.5057   -1.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2959   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8821   -0.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862    0.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1235    0.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4626    1.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2585    1.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4682    0.5212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8446    1.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6405    1.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8502    0.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    0.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8558   -0.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2697   -0.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4794   -1.5093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738   -0.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8877   -1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974   -1.8725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0918   -0.8573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -1.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4843   -1.3190    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6517   -0.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2322    1.2477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0281    1.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6142    1.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4101    1.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6198    0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0337    0.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2378    0.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2434   -0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9962    1.9742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7921    1.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7865    2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4045    2.4089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5594    1.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2785    1.5896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8819    2.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6349    2.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2529    2.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9472    1.0029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2465    0.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0444    0.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -0.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3932    1.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173    1.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6633    2.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4874    2.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9334    3.0065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7571    3.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9668    3.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2728    4.2975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6341    3.7752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7356    4.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3792    3.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1480    3.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2732    4.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6295    5.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8608    4.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7916    3.4178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467   -0.6563    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  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  3 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 13 22  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 25 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 36 37  1  0  0  0  0
  9 38  1  0  0  0  0
  6 39  1  0  0  0  0
  5 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
  4 43  1  0  0  0  0
 40 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 48 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 53 58  1  0  0  0  0
 55 59  1  0  0  0  0
  4 60  1  0  0  0  0
M  END

HMDB0258366
     RDKit          3D
Solithromycin
125129  0  0  0  0  0  0  0  0999 V2000
    1.1878   -4.1414    1.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0196   -3.4116    0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4335   -2.0422    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2341   -2.1948   -0.3659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9631   -2.7322   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3388   -3.7453   -0.9492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9737   -2.2619    0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396   -1.8024    2.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8230   -3.3356    1.0341 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8234   -1.1738    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2873   -0.3622    0.9516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1303   -1.0320   -1.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7889   -2.3562   -1.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0013    0.1117   -1.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7513    0.4664   -0.4774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0883    0.1910   -0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7635    1.4270   -0.6887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0542    1.9847    0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6343    3.4609    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3386    1.3815    1.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5894   -0.0883    1.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6831   -0.4601    2.5908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6391   -0.1368    3.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9350   -0.7000    1.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7372   -0.6474    0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4138   -2.0007    0.3299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4291    1.2622   -2.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7470    2.6002   -1.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8715    1.3285   -3.6660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1801    1.4557   -3.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8977    1.2419   -2.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1436    1.6222   -1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7986    3.1319   -1.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1069    0.9193   -1.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3294    0.7851    0.2112 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1234    0.3626   -1.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347   -0.5139   -3.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795   -0.0475   -1.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619    0.0067   -2.1171 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0205    1.1128   -2.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1935    1.8124   -2.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504    2.4658   -0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    3.1994   -0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3265    2.2902   -0.3200 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7131    1.5680    0.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8395    0.8498    0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6247   -0.0692    1.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7487   -0.6860    0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4910   -1.5465    1.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1444   -1.8331    2.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0336   -1.2217    3.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6849   -1.5255    4.6507 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2733   -0.3444    2.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1167    1.1650   -0.8586 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2139    2.0108   -1.2737 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249   -1.3712   -2.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9982   -1.6891   -2.8622 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9495   -2.1518   -1.7086 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5057   -1.3817   -0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7298   -1.3671    0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1549   -3.6130    2.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5920   -5.1873    1.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1477   -4.2955    1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0343   -3.3459    0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0809   -4.0663   -0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118   -1.5026    1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2804   -1.4114    2.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0231   -2.6447    2.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7629   -0.9618    1.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -1.0528   -1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8186   -2.0869   -2.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2912   -2.7993   -2.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9797   -3.0348   -0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8019   -0.3113   -2.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3217   -0.2803   -1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1577    2.0160    0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3177    4.0812    1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7173    3.8113   -0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6131    3.6038    0.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6387    1.9375    2.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2472    1.5638    1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6805   -0.5754    2.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5957    0.3472    4.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8035    0.5318    4.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5794   -1.0739    4.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9561   -1.7132    1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3565    0.0701    1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6798   -0.8204    2.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8474   -0.6221    0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5560   -2.4569    1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5426    2.6120   -0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1530    3.4030   -2.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8117    2.9250   -1.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7204    2.3370   -3.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7871    0.5217   -3.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2483    1.6165   -5.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5776    0.3739   -3.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7296    2.1045   -3.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8646    1.5233   -0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4207    3.6923   -0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7738    3.5417   -2.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2492    3.2855   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086    1.3060   -2.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6918   -1.0691   -3.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132   -1.3001   -2.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5567    0.0601   -3.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525    0.7654   -0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3268    0.7441   -3.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2157    1.8514   -3.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0884    1.1426   -2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5038    2.6380   -2.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1911    3.2785   -1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6019    1.7802   -0.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4700    4.0237   -1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409    3.5864    0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2064    1.5599    1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0008   -0.4406   -0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3722   -2.0164    1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7631   -2.5275    3.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4109   -1.5279    5.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6955   -1.7409    4.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3998    0.1086    3.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4169   -2.2138    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3261   -0.4640    0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4360   -1.4276    1.3959 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  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
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 29 30  1  0
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 59  3  1  0
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 60123  1  0
 60124  1  0
 60125  1  0
M  END


  Mrv1652309112121482D          

 60 64  0  0  0  0            999 V2000
    0.5057   -1.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2959   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8821   -0.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862    0.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1235    0.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4626    1.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2585    1.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4682    0.5212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8446    1.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6405    1.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8502    0.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    0.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8558   -0.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2697   -0.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4794   -1.5093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738   -0.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8877   -1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974   -1.8725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8703   -1.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4843   -1.3190    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6517   -0.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2322    1.2477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0281    1.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6142    1.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4101    1.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6198    0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0337    0.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2378    0.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2434   -0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9962    1.9742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7921    1.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7865    2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4045    2.4089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5594    1.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2785    1.5896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8819    2.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6349    2.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2529    2.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9472    1.0029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2465    0.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0444    0.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -0.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3932    1.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173    1.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6633    2.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4874    2.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9334    3.0065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7571    3.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9668    3.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2728    4.2975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6341    3.7752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7356    4.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3792    3.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1480    3.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2732    4.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6295    5.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8608    4.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7916    3.4178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467   -0.6563    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  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  3 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 13 22  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 25 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 36 37  1  0  0  0  0
  9 38  1  0  0  0  0
  6 39  1  0  0  0  0
  5 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
  4 43  1  0  0  0  0
 40 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 48 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 53 58  1  0  0  0  0
 55 59  1  0  0  0  0
  4 60  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258366

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1OC(=O)C(C)(F)C(=O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(CC(C)C(=O)C(C)C2N(CCCCN3C=C(N=N3)C3=CC(N)=CC=C3)C(=O)OC12C)OC

> <INCHI_IDENTIFIER>
InChI=1S/C43H65FN6O10/c1-12-32-43(8)35(50(40(55)60-43)19-14-13-18-49-23-30(46-47-49)28-16-15-17-29(45)21-28)26(4)33(51)24(2)22-41(6,56-11)37(27(5)36(53)42(7,44)39(54)58-32)59-38-34(52)31(48(9)10)20-25(3)57-38/h15-17,21,23-27,31-32,34-35,37-38,52H,12-14,18-20,22,45H2,1-11H3

> <INCHI_KEY>
IXXFZUPTQVDPPK-UHFFFAOYSA-N

> <FORMULA>
C43H65FN6O10

> <MOLECULAR_WEIGHT>
845.023

> <EXACT_MASS>
844.47462048

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
89.42707236790474

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{4-[4-(3-aminophenyl)-1H-1,2,3-triazol-1-yl]butyl}-10-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-7-fluoro-11-methoxy-3a,7,9,11,13,15-hexamethyl-tetradecahydro-1H-oxacyclotetradeca[4,3-d][1,3]oxazole-2,6,8,14-tetrone

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
5.764390915999998

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.026028125892207

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.802816598730878

> <JCHEM_PKA_STRONGEST_BASIC>
7.681259241301674

> <JCHEM_POLAR_SURFACE_AREA>
197.86999999999998

> <JCHEM_REFRACTIVITY>
230.73459999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
solithromycin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258366
     RDKit          3D
Solithromycin
125129  0  0  0  0  0  0  0  0999 V2000
    1.1878   -4.1414    1.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0196   -3.4116    0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4335   -2.0422    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2341   -2.1948   -0.3659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9631   -2.7322   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3388   -3.7453   -0.9492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9737   -2.2619    0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396   -1.8024    2.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8230   -3.3356    1.0341 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8234   -1.1738    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2873   -0.3622    0.9516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1303   -1.0320   -1.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7889   -2.3562   -1.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0013    0.1117   -1.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7513    0.4664   -0.4774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0883    0.1910   -0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7635    1.4270   -0.6887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0542    1.9847    0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6343    3.4609    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3386    1.3815    1.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5894   -0.0883    1.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6831   -0.4601    2.5908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6391   -0.1368    3.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9350   -0.7000    1.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5525    0.7654   -0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3268    0.7441   -3.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5038    2.6380   -2.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4360   -1.4276    1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.944  -2.684   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.552  -1.195   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.647  -0.111   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.161   0.295   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.231   1.784   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.864   2.868   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.349   2.462   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.741   0.973   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.443   3.546   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.929   3.140   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.320   1.651   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.806   1.245   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.197  -0.244   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.103  -1.328   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.495  -2.817   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.618  -0.922   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.524  -2.006   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.915  -3.495   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.038  -1.600   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.358  -2.273   0.000  0.00  0.00           C+0
HETATM   21  F   UNK     0       4.637  -2.462   0.000  0.00  0.00           F+0
HETATM   22  C   UNK     0       8.683  -0.650   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.900   2.329   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.386   1.923   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.480   3.007   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.965   2.601   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.357   1.112   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.263   0.028   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.777   0.434   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      11.654  -1.461   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      13.060   3.685   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      14.545   3.280   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.668   5.175   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.088   4.497   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.644   2.438   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.120   2.967   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.380   4.318   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.052   5.035   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.472   4.357   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      -1.768   1.872   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      -2.327   0.437   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.816   0.045   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -1.135  -0.538   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.601   3.168   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.139   3.094   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.971   4.390   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.510   4.317   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      -7.342   5.612   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      -8.880   5.700   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -9.271   7.189   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      -7.976   8.022   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0      -6.784   7.047   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0     -10.706   7.748   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -11.908   6.785   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -13.343   7.343   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -13.577   8.866   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -12.375   9.829   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -10.940   9.270   0.000  0.00  0.00           C+0
HETATM   59  N   UNK     0     -14.544   6.380   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0      -0.087  -1.225   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   19                                                  
CONECT    4    3    5   43   60                                             
CONECT    5    4    6   40                                                  
CONECT    6    5    7   39                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   38                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   35   36                                             
CONECT   12   11   13   23                                                  
CONECT   13   12   14   22                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   20   21                                             
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17    3                                                       
CONECT   20   16                                                            
CONECT   21   16                                                            
CONECT   22   13                                                            
CONECT   23   12   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26   34                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28   24                                                       
CONECT   30   28                                                            
CONECT   31   26   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   25                                                            
CONECT   35   11                                                            
CONECT   36   11   37                                                       
CONECT   37   36                                                            
CONECT   38    9                                                            
CONECT   39    6                                                            
CONECT   40    5   41   44                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41    4                                                       
CONECT   44   40   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   52                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   53                                                  
CONECT   51   50   52                                                       
CONECT   52   51   48                                                       
CONECT   53   50   54   58                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   59                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   53                                                       
CONECT   59   55                                                            
CONECT   60    4                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  128    0
END

COMPND    HMDB0258366
HETATM    1  C1  UNL     1       1.188  -4.141   1.575  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.020  -3.412   0.576  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.434  -2.042   0.182  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.234  -2.195  -0.366  1.00  0.00           O  
HETATM    5  C4  UNL     1      -0.963  -2.732  -0.225  1.00  0.00           C  
HETATM    6  O2  UNL     1      -1.339  -3.745  -0.949  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.974  -2.262   0.730  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.440  -1.802   2.058  1.00  0.00           C  
HETATM    9  F1  UNL     1      -2.823  -3.336   1.034  1.00  0.00           F  
HETATM   10  C7  UNL     1      -2.823  -1.174   0.172  1.00  0.00           C  
HETATM   11  O3  UNL     1      -3.287  -0.362   0.952  1.00  0.00           O  
HETATM   12  C8  UNL     1      -3.130  -1.032  -1.286  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.789  -2.356  -1.706  1.00  0.00           C  
HETATM   14  C10 UNL     1      -4.001   0.112  -1.626  1.00  0.00           C  
HETATM   15  O4  UNL     1      -4.751   0.466  -0.477  1.00  0.00           O  
HETATM   16  C11 UNL     1      -6.088   0.191  -0.616  1.00  0.00           C  
HETATM   17  O5  UNL     1      -6.764   1.427  -0.689  1.00  0.00           O  
HETATM   18  C12 UNL     1      -7.054   1.985   0.522  1.00  0.00           C  
HETATM   19  C13 UNL     1      -6.634   3.461   0.449  1.00  0.00           C  
HETATM   20  C14 UNL     1      -6.339   1.382   1.682  1.00  0.00           C  
HETATM   21  C15 UNL     1      -6.589  -0.088   1.779  1.00  0.00           C  
HETATM   22  N1  UNL     1      -7.683  -0.460   2.591  1.00  0.00           N  
HETATM   23  C16 UNL     1      -7.639  -0.137   3.965  1.00  0.00           C  
HETATM   24  C17 UNL     1      -8.935  -0.700   1.993  1.00  0.00           C  
HETATM   25  C18 UNL     1      -6.737  -0.647   0.410  1.00  0.00           C  
HETATM   26  O6  UNL     1      -6.414  -2.001   0.330  1.00  0.00           O  
HETATM   27  C19 UNL     1      -3.429   1.262  -2.355  1.00  0.00           C  
HETATM   28  C20 UNL     1      -3.747   2.600  -1.710  1.00  0.00           C  
HETATM   29  O7  UNL     1      -3.871   1.329  -3.666  1.00  0.00           O  
HETATM   30  C21 UNL     1      -5.180   1.456  -3.930  1.00  0.00           C  
HETATM   31  C22 UNL     1      -1.898   1.242  -2.515  1.00  0.00           C  
HETATM   32  C23 UNL     1      -1.144   1.622  -1.305  1.00  0.00           C  
HETATM   33  C24 UNL     1      -0.799   3.132  -1.294  1.00  0.00           C  
HETATM   34  C25 UNL     1       0.107   0.919  -1.006  1.00  0.00           C  
HETATM   35  O8  UNL     1       0.329   0.785   0.211  1.00  0.00           O  
HETATM   36  C26 UNL     1       1.123   0.363  -1.889  1.00  0.00           C  
HETATM   37  C27 UNL     1       0.735  -0.514  -3.007  1.00  0.00           C  
HETATM   38  C28 UNL     1       2.380  -0.047  -1.151  1.00  0.00           C  
HETATM   39  N2  UNL     1       3.462   0.007  -2.117  1.00  0.00           N  
HETATM   40  C29 UNL     1       4.020   1.113  -2.848  1.00  0.00           C  
HETATM   41  C30 UNL     1       5.193   1.812  -2.283  1.00  0.00           C  
HETATM   42  C31 UNL     1       4.950   2.466  -0.977  1.00  0.00           C  
HETATM   43  C32 UNL     1       6.210   3.199  -0.481  1.00  0.00           C  
HETATM   44  N3  UNL     1       7.326   2.290  -0.320  1.00  0.00           N  
HETATM   45  C33 UNL     1       7.713   1.568   0.746  1.00  0.00           C  
HETATM   46  C34 UNL     1       8.839   0.850   0.432  1.00  0.00           C  
HETATM   47  C35 UNL     1       9.625  -0.069   1.251  1.00  0.00           C  
HETATM   48  C36 UNL     1      10.749  -0.686   0.730  1.00  0.00           C  
HETATM   49  C37 UNL     1      11.491  -1.547   1.479  1.00  0.00           C  
HETATM   50  C38 UNL     1      11.144  -1.833   2.789  1.00  0.00           C  
HETATM   51  C39 UNL     1      10.034  -1.222   3.299  1.00  0.00           C  
HETATM   52  N4  UNL     1       9.685  -1.525   4.651  1.00  0.00           N  
HETATM   53  C40 UNL     1       9.273  -0.344   2.542  1.00  0.00           C  
HETATM   54  N5  UNL     1       9.117   1.165  -0.859  1.00  0.00           N  
HETATM   55  N6  UNL     1       8.214   2.011  -1.274  1.00  0.00           N  
HETATM   56  C41 UNL     1       3.925  -1.371  -2.290  1.00  0.00           C  
HETATM   57  O9  UNL     1       4.998  -1.689  -2.862  1.00  0.00           O  
HETATM   58  O10 UNL     1       2.950  -2.152  -1.709  1.00  0.00           O  
HETATM   59  C42 UNL     1       2.506  -1.382  -0.606  1.00  0.00           C  
HETATM   60  C43 UNL     1       3.730  -1.367   0.335  1.00  0.00           C  
HETATM   61  H1  UNL     1       1.155  -3.613   2.560  1.00  0.00           H  
HETATM   62  H2  UNL     1       1.592  -5.187   1.716  1.00  0.00           H  
HETATM   63  H3  UNL     1       0.148  -4.295   1.253  1.00  0.00           H  
HETATM   64  H4  UNL     1       3.034  -3.346   0.974  1.00  0.00           H  
HETATM   65  H5  UNL     1       2.081  -4.066  -0.330  1.00  0.00           H  
HETATM   66  H6  UNL     1       1.412  -1.503   1.164  1.00  0.00           H  
HETATM   67  H7  UNL     1      -2.280  -1.411   2.711  1.00  0.00           H  
HETATM   68  H8  UNL     1      -1.023  -2.645   2.674  1.00  0.00           H  
HETATM   69  H9  UNL     1      -0.763  -0.962   1.939  1.00  0.00           H  
HETATM   70  H10 UNL     1      -2.144  -1.053  -1.786  1.00  0.00           H  
HETATM   71  H11 UNL     1      -4.819  -2.087  -2.101  1.00  0.00           H  
HETATM   72  H12 UNL     1      -3.291  -2.799  -2.598  1.00  0.00           H  
HETATM   73  H13 UNL     1      -3.980  -3.035  -0.883  1.00  0.00           H  
HETATM   74  H14 UNL     1      -4.802  -0.311  -2.314  1.00  0.00           H  
HETATM   75  H15 UNL     1      -6.322  -0.280  -1.611  1.00  0.00           H  
HETATM   76  H16 UNL     1      -8.158   2.016   0.640  1.00  0.00           H  
HETATM   77  H17 UNL     1      -7.318   4.081   1.041  1.00  0.00           H  
HETATM   78  H18 UNL     1      -6.717   3.811  -0.617  1.00  0.00           H  
HETATM   79  H19 UNL     1      -5.613   3.604   0.855  1.00  0.00           H  
HETATM   80  H20 UNL     1      -6.639   1.938   2.595  1.00  0.00           H  
HETATM   81  H21 UNL     1      -5.247   1.564   1.534  1.00  0.00           H  
HETATM   82  H22 UNL     1      -5.680  -0.575   2.234  1.00  0.00           H  
HETATM   83  H23 UNL     1      -8.596   0.347   4.295  1.00  0.00           H  
HETATM   84  H24 UNL     1      -6.803   0.532   4.257  1.00  0.00           H  
HETATM   85  H25 UNL     1      -7.579  -1.074   4.558  1.00  0.00           H  
HETATM   86  H26 UNL     1      -8.956  -1.713   1.501  1.00  0.00           H  
HETATM   87  H27 UNL     1      -9.356   0.070   1.350  1.00  0.00           H  
HETATM   88  H28 UNL     1      -9.680  -0.820   2.837  1.00  0.00           H  
HETATM   89  H29 UNL     1      -7.847  -0.622   0.183  1.00  0.00           H  
HETATM   90  H30 UNL     1      -6.556  -2.457   1.201  1.00  0.00           H  
HETATM   91  H31 UNL     1      -3.543   2.612  -0.614  1.00  0.00           H  
HETATM   92  H32 UNL     1      -3.153   3.403  -2.193  1.00  0.00           H  
HETATM   93  H33 UNL     1      -4.812   2.925  -1.896  1.00  0.00           H  
HETATM   94  H34 UNL     1      -5.720   2.337  -3.544  1.00  0.00           H  
HETATM   95  H35 UNL     1      -5.787   0.522  -3.811  1.00  0.00           H  
HETATM   96  H36 UNL     1      -5.248   1.616  -5.064  1.00  0.00           H  
HETATM   97  H37 UNL     1      -1.578   0.374  -3.080  1.00  0.00           H  
HETATM   98  H38 UNL     1      -1.730   2.104  -3.243  1.00  0.00           H  
HETATM   99  H39 UNL     1      -1.865   1.523  -0.450  1.00  0.00           H  
HETATM  100  H40 UNL     1      -1.421   3.692  -0.572  1.00  0.00           H  
HETATM  101  H41 UNL     1      -0.774   3.542  -2.309  1.00  0.00           H  
HETATM  102  H42 UNL     1       0.249   3.286  -0.896  1.00  0.00           H  
HETATM  103  H43 UNL     1       1.509   1.306  -2.438  1.00  0.00           H  
HETATM  104  H44 UNL     1       1.692  -1.069  -3.301  1.00  0.00           H  
HETATM  105  H45 UNL     1       0.013  -1.300  -2.858  1.00  0.00           H  
HETATM  106  H46 UNL     1       0.557   0.060  -3.973  1.00  0.00           H  
HETATM  107  H47 UNL     1       2.552   0.765  -0.409  1.00  0.00           H  
HETATM  108  H48 UNL     1       4.327   0.744  -3.886  1.00  0.00           H  
HETATM  109  H49 UNL     1       3.216   1.851  -3.090  1.00  0.00           H  
HETATM  110  H50 UNL     1       6.088   1.143  -2.172  1.00  0.00           H  
HETATM  111  H51 UNL     1       5.504   2.638  -2.998  1.00  0.00           H  
HETATM  112  H52 UNL     1       4.191   3.279  -1.113  1.00  0.00           H  
HETATM  113  H53 UNL     1       4.602   1.780  -0.200  1.00  0.00           H  
HETATM  114  H54 UNL     1       6.470   4.024  -1.170  1.00  0.00           H  
HETATM  115  H55 UNL     1       5.941   3.586   0.528  1.00  0.00           H  
HETATM  116  H56 UNL     1       7.206   1.560   1.702  1.00  0.00           H  
HETATM  117  H57 UNL     1      11.001  -0.441  -0.314  1.00  0.00           H  
HETATM  118  H58 UNL     1      12.372  -2.016   1.036  1.00  0.00           H  
HETATM  119  H59 UNL     1      11.763  -2.528   3.358  1.00  0.00           H  
HETATM  120  H60 UNL     1      10.411  -1.528   5.379  1.00  0.00           H  
HETATM  121  H61 UNL     1       8.695  -1.741   4.877  1.00  0.00           H  
HETATM  122  H62 UNL     1       8.400   0.109   3.009  1.00  0.00           H  
HETATM  123  H63 UNL     1       4.417  -2.214   0.128  1.00  0.00           H  
HETATM  124  H64 UNL     1       4.326  -0.464   0.226  1.00  0.00           H  
HETATM  125  H65 UNL     1       3.436  -1.428   1.396  1.00  0.00           H  
CONECT    1    2   61   62   63
CONECT    2    3   64   65
CONECT    3    4   59   66
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8    9   10
CONECT    8   67   68   69
CONECT   10   11   11   12
CONECT   12   13   14   70
CONECT   13   71   72   73
CONECT   14   15   27   74
CONECT   15   16
CONECT   16   17   25   75
CONECT   17   18
CONECT   18   19   20   76
CONECT   19   77   78   79
CONECT   20   21   80   81
CONECT   21   22   25   82
CONECT   22   23   24
CONECT   23   83   84   85
CONECT   24   86   87   88
CONECT   25   26   89
CONECT   26   90
CONECT   27   28   29   31
CONECT   28   91   92   93
CONECT   29   30
CONECT   30   94   95   96
CONECT   31   32   97   98
CONECT   32   33   34   99
CONECT   33  100  101  102
CONECT   34   35   35   36
CONECT   36   37   38  103
CONECT   37  104  105  106
CONECT   38   39   59  107
CONECT   39   40   56
CONECT   40   41  108  109
CONECT   41   42  110  111
CONECT   42   43  112  113
CONECT   43   44  114  115
CONECT   44   45   55
CONECT   45   46   46  116
CONECT   46   47   54
CONECT   47   48   48   53
CONECT   48   49  117
CONECT   49   50   50  118
CONECT   50   51  119
CONECT   51   52   53   53
CONECT   52  120  121
CONECT   53  122
CONECT   54   55   55
CONECT   56   57   57   58
CONECT   58   59
CONECT   59   60
CONECT   60  123  124  125
END

HMDB0258366
     RDKit          3D
Solithromycin
125129  0  0  0  0  0  0  0  0999 V2000
    1.1878   -4.1414    1.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0196   -3.4116    0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4335   -2.0422    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2341   -2.1948   -0.3659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9631   -2.7322   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3388   -3.7453   -0.9492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9737   -2.2619    0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396   -1.8024    2.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8230   -3.3356    1.0341 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8234   -1.1738    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2873   -0.3622    0.9516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1303   -1.0320   -1.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7889   -2.3562   -1.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0013    0.1117   -1.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7513    0.4664   -0.4774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0883    0.1910   -0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7635    1.4270   -0.6887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0542    1.9847    0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6343    3.4609    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3386    1.3815    1.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5894   -0.0883    1.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6831   -0.4601    2.5908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6391   -0.1368    3.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9350   -0.7000    1.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7372   -0.6474    0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4138   -2.0007    0.3299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4291    1.2622   -2.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7470    2.6002   -1.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8715    1.3285   -3.6660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1801    1.4557   -3.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8977    1.2419   -2.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1436    1.6222   -1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7986    3.1319   -1.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1069    0.9193   -1.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3294    0.7851    0.2112 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1234    0.3626   -1.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347   -0.5139   -3.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795   -0.0475   -1.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619    0.0067   -2.1171 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0205    1.1128   -2.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1935    1.8124   -2.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504    2.4658   -0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    3.1994   -0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3265    2.2902   -0.3200 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₃H₆₅FN₆O₁₀

Average Molecular Weight

845.023

Monoisotopic Molecular Weight

844.47462048

IUPAC Name

Traditional Name

solithromycin

CAS Registry Number

Not Available

SMILES

CCC1OC(=O)C(C)(F)C(=O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(CC(C)C(=O)C(C)C2N(CCCCN3C=C(N=N3)C3=CC(N)=CC=C3)C(=O)OC12C)OC

InChI Identifier

InChI=1S/C43H65FN6O10/c1-12-32-43(8)35(50(40(55)60-43)19-14-13-18-49-23-30(46-47-49)28-16-15-17-29(45)21-28)26(4)33(51)24(2)22-41(6,56-11)37(27(5)36(53)42(7,44)39(54)58-32)59-38-34(52)31(48(9)10)20-25(3)57-38/h15-17,21,23-27,31-32,34-35,37-38,52H,12-14,18-20,22,45H2,1-11H3

InChI Key

IXXFZUPTQVDPPK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodiazepines

Sub Class

1,4-benzodiazepines

Direct Parent

1,4-benzodiazepines

Alternative Parents

Substituents

1,4-benzodiazepine
Alpha-amino acid or derivatives
N-phenylurea
Aniline or substituted anilines
Phenylalkylamine
Secondary aliphatic/aromatic amine
Monocyclic benzene moiety
Pyridine
Benzenoid
Heteroaromatic compound
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Ketimine
Ketone
Lactam
Urea
Azacycle
Carboxylic acid derivative
Secondary amine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Imine
Amine
Organic nitrogen compound
Organopnictogen compound
Carbonyl group
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)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.22	ALOGPS
logP	5.76	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	12.8	ChemAxon
pKa (Strongest Basic)	7.68	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	197.87 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	230.73 m³·mol⁻¹	ChemAxon
Polarizability	89.43 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]-	320.946	30932474
DeepCCS	[M+Na]+	294.874	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Solithromycin	CCC1OC(=O)C(C)(F)C(=O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(CC(C)C(=O)C(C)C2N(CCCCN3C=C(N=N3)C3=CC(N)=CC=C3)C(=O)OC12C)OC	4915.0	Standard polar	33892256
Solithromycin	CCC1OC(=O)C(C)(F)C(=O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(CC(C)C(=O)C(C)C2N(CCCCN3C=C(N=N3)C3=CC(N)=CC=C3)C(=O)OC12C)OC	5442.5	Standard non polar	33892256
Solithromycin	CCC1OC(=O)C(C)(F)C(=O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(CC(C)C(=O)C(C)C2N(CCCCN3C=C(N=N3)C3=CC(N)=CC=C3)C(=O)OC12C)OC	5738.6	Semi standard non polar	33892256

Spectra

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

45382232

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74412639

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 Solithromycin (HMDB0258366)

MOL for HMDB0258366 (Solithromycin)

3D MOL for HMDB0258366 (Solithromycin)

3D SDF for HMDB0258366 (Solithromycin)

3D-SDF for HMDB0258366 (Solithromycin)

PDB for HMDB0258366 (Solithromycin)

3D PDB for HMDB0258366 (Solithromycin)

SMILES for HMDB0258366 (Solithromycin)

INCHI for HMDB0258366 (Solithromycin)

Structure for HMDB0258366 (Solithromycin)

3D Structure for HMDB0258366 (Solithromycin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized