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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 19:42:02 UTC

Update Date

2021-09-24 19:42:02 UTC

HMDB ID

HMDB0304839

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ibrexafungerp

Description

Ibrexafungerp belongs to the class of organic compounds known as hydroxysteroids. Hydroxysteroids are compounds containing an steroid backbone, with at least one hydrogen substituted by a hydroxyl group. Based on a literature review very few articles have been published on Ibrexafungerp.

Structure

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


  Mrv1652310211600302D          

 53 59  0  0  1  0            999 V2000
    6.0808   -0.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1347    0.3750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8746    0.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9284    1.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5606    0.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4487    0.8332    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1165    0.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2964   -0.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8085    0.6534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9884    0.5635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6562   -0.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8054   -0.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3483    0.3837    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4749   -0.3032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2707   -0.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9872   -0.1116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2046    0.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6804    1.1389    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5005    1.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8327    1.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528    2.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1407    1.4086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9608    1.4985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2930    2.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8050    2.9189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1130    2.3436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4729    2.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9998    1.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2833    1.2091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0659    0.4133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7526    0.3096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2516    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700    0.8629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1737    1.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9922    1.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3687    1.7146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3431    2.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1195    2.8183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249    2.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1609    1.4841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3390    3.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2783    3.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9605    4.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7034    3.9310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    3.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0305   -0.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4763   -0.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0191    1.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  2  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 22 27  1  6  0  0  0
 18 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 14 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 33 39  1  1  0  0  0
 29 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 40 44  1  0  0  0  0
 41 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 45 50  1  0  0  0  0
 14 51  1  6  0  0  0
  9 52  1  1  0  0  0
  6 53  1  6  0  0  0
M  END

HMDB0304839
     RDKit          3D
Ibrexafungerp
120126  0  0  0  0  0  0  0  0999 V2000
    7.3717    0.9616    2.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022    0.8660    0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5726    2.2111    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5209   -0.3194    0.0424 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2207   -1.5056    0.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691   -0.7897   -0.2863 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3601   -2.0465   -1.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211   -1.3349    0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1531   -1.9230    0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3111   -0.7129    0.2531 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4960    0.2775    1.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8771   -1.0917    0.1203 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3142   -1.8720    1.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1097   -2.2551    0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8383   -1.2211    0.1315 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2919   -1.2044    0.6188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8077   -2.6065    0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3515   -0.5780    1.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0931   -0.3836    2.5529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339    0.5954    1.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3145    0.1752    0.3764 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0715    1.1340   -0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527    1.0458   -0.4471 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0292    1.5767   -1.6985 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0519    0.8269   -2.7972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5616    1.4960   -3.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8640    2.6988   -3.3591 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5280    2.7560   -2.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2780    6.3039    0.1239 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4387    5.4086    0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0770   -0.4051   -0.3873 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3791   -0.3504    0.0640 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9772   -3.3100   -0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7915   -3.6080    1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1410    2.0618   -0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    1.9746   -0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9719    1.4220   -2.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3134   -0.7209   -2.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2771   -2.0973   -1.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -0.9002   -3.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4076    1.1531   -0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793    0.9943   -4.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  0
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 22 23  1  0
 23 24  1  0
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 25 26  2  0
 26 27  1  0
 27 28  2  0
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 29 30  2  0
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 31 32  2  0
 32 33  1  0
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 23 35  1  0
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 38 40  1  1
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 51 52  2  0
 51 53  1  0
 50  6  1  0
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 45 12  1  0
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 35 16  1  0
  1 54  1  0
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 30 92  1  0
 31 93  1  0
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 39 99  1  0
 39100  1  0
 39101  1  0
 40102  1  0
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 42104  1  0
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 44110  1  0
 44111  1  0
 44112  1  0
 46113  1  0
 47114  1  0
 47115  1  0
 49116  1  0
 49117  1  0
 49118  1  0
 50119  1  1
 53120  1  0
M  END


  Mrv1652310211600302D          

 53 59  0  0  1  0            999 V2000
    6.0808   -0.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1347    0.3750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8746    0.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9284    1.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5606    0.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4487    0.8332    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1165    0.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2964   -0.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8085    0.6534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9884    0.5635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6562   -0.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8054   -0.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3483    0.3837    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4749   -0.3032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2707   -0.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9872   -0.1116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2046    0.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6804    1.1389    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5005    1.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8327    1.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528    2.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1407    1.4086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9608    1.4985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2930    2.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8050    2.9189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1130    2.3436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4729    2.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9998    1.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2833    1.2091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0659    0.4133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7526    0.3096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2516    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700    0.8629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1737    1.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8885    0.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7070    0.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9922    1.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7848   -0.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9664    0.0444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3687    1.7146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3431    2.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1195    2.8183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249    2.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1609    1.4841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3390    3.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2783    3.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9605    4.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7034    3.9310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    3.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819    2.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0305   -0.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4763   -0.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0191    1.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  2  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 22 27  1  6  0  0  0
 18 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 14 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 33 39  1  1  0  0  0
 29 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 40 44  1  0  0  0  0
 41 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 45 50  1  0  0  0  0
 14 51  1  6  0  0  0
  9 52  1  1  0  0  0
  6 53  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0304839

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@H]4[C@@]5(C)COC[C@@]4(C[C@H]([C@@H]5OC[C@](C)(N)C(C)(C)C)N4N=CN=C4C4=CC=NC=C4)C3=CC[C@@]2(C)[C@@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C44H67N5O4/c1-27(2)28(3)39(7)18-19-41(9)30-12-13-33-40(8)23-52-25-44(33,31(30)14-17-42(41,10)34(39)37(50)51)22-32(35(40)53-24-43(11,45)38(4,5)6)49-36(47-26-48-49)29-15-20-46-21-16-29/h14-16,20-21,26-28,30,32-35H,12-13,17-19,22-25,45H2,1-11H3,(H,50,51)/t28-,30+,32-,33+,34-,35+,39-,40-,41-,42+,43+,44+/m1/s1

> <INCHI_KEY>
BODYFEUFKHPRCK-ZCZMVWJSSA-N

> <FORMULA>
C44H67N5O4

> <MOLECULAR_WEIGHT>
730.051

> <EXACT_MASS>
729.519305657

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
84.95229299006925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2R)-2-amino-2,3,3-trimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.0^{1,14}.0^{2,11}.0^{5,10}]henicos-2-ene-6-carboxylic acid

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
4.899888098915182

> <ALOGPS_LOGS>
-6.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.401103094323613

> <JCHEM_PKA_STRONGEST_BASIC>
9.752261399225755

> <JCHEM_POLAR_SURFACE_AREA>
125.38000000000001

> <JCHEM_REFRACTIVITY>
230.84570000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.46e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2R)-2-amino-2,3,3-trimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(pyridin-4-yl)-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.0^{1,14}.0^{2,11}.0^{5,10}]henicos-2-ene-6-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304839
     RDKit          3D
Ibrexafungerp
120126  0  0  0  0  0  0  0  0999 V2000
    7.3717    0.9616    2.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022    0.8660    0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5726    2.2111    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5209   -0.3194    0.0424 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2207   -1.5056    0.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691   -0.7897   -0.2863 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3601   -2.0465   -1.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211   -1.3349    0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1531   -1.9230    0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3111   -0.7129    0.2531 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4960    0.2775    1.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8771   -1.0917    0.1203 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3142   -1.8720    1.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1097   -2.2551    0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8383   -1.2211    0.1315 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2919   -1.2044    0.6188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8077   -2.6065    0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3515   -0.5780    1.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0931   -0.3836    2.5529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339    0.5954    1.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3145    0.1752    0.3764 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0715    1.1340   -0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527    1.0458   -0.4471 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0292    1.5767   -1.6985 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0519    0.8269   -2.7972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5616    1.4960   -3.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8640    2.6988   -3.3591 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5280    2.7560   -2.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7907    3.9554   -1.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6645    4.9235   -1.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8849    6.0751   -1.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2780    6.3039    0.1239 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4387    5.4086    0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1989    4.2237   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0770   -0.4051   -0.3873 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3791   -0.3504    0.0640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3417   -0.8418   -0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7363   -0.7451   -0.2117 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6600   -1.2096   -1.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0554    0.6452    0.0358 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0289   -1.6000    0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1158   -1.2416    2.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4602   -1.3233    1.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9412   -3.0759    0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1014    0.1604   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7028    1.1404   -0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0868    1.1770   -1.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8281   -0.1564   -1.0489 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3583   -1.0242   -2.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2966    0.1350   -1.0634 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7166    0.3040   -2.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6928   -0.3027   -2.9439 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0270    1.1540   -3.2993 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3783    1.4223    2.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0651    1.7112    2.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5375    0.0463    2.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9526    0.8512    0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5546    2.1286   -0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4208    2.9334    0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6979    2.7553    0.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0963   -0.2167   -0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1656   -2.4277    0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9647   -1.5927    1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3115   -1.2066    0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3208   -2.9815   -0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6443   -2.1311   -1.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3720   -2.0646   -1.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5003   -0.7032    1.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1314   -2.2469    1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7953   -2.3439    1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2299   -2.6554   -0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5929   -0.2387    2.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7118    1.0171    1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283    0.8675    1.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6748   -1.7214   -0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4391   -1.4115    2.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8696   -2.8509    1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6268   -2.5624    1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0961   -3.1873    0.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8609   -1.4042   -0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8536   -2.7504    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6731   -2.9677    1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1274   -3.2850    0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9000   -1.2368    2.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8732    0.3809    2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5106    0.7972    2.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0504    1.5138    1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432    2.1528   -0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7052    1.0357   -1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570    1.5534    0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6908    1.1245   -4.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1672    4.7527   -2.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5571    6.8379   -1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9459    5.5967    1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4792    3.5662    0.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0381   -0.8676   -1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1985   -1.8349   -1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3557   -0.1536   -1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1257   -1.9297   -2.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5448   -1.6920   -0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0324   -0.3191   -1.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8884    0.9496   -0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0932    0.8444    1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6740   -0.2561    1.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6923   -1.2720    3.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3706   -2.0649    2.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1721   -2.0444    0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7659   -0.2873    1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4960   -1.5328    2.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0334   -3.4738    1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9772   -3.3100   -0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7915   -3.6080    1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1410    2.0618   -0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    1.9746   -0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9719    1.4220   -2.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3134   -0.7209   -2.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2771   -2.0973   -1.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -0.9002   -3.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4076    1.1531   -0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793    0.9943   -4.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  1  0
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 53120  1  0
M  END

HEADER    PROTEIN                                 21-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-OCT-16         0                                  
HETATM    1  C   UNK     0      11.351  -0.837   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.451   0.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.833   1.381   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.933   2.918   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.113   0.526   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.171   1.555   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.551   0.146   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.020  -0.022   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.109   1.220   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.578   1.052   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.958  -0.358   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.370  -0.736   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.517   0.716   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.886  -0.566   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.372  -0.972   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.709  -0.208   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.115   1.277   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.137   2.126   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.668   2.294   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.288   3.703   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.819   3.871   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.729   2.629   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.260   2.797   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.880   4.207   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.969   5.449   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      11.411   4.375   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.349   4.039   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.866   3.021   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.529   2.257   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.123   0.771   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.405   0.578   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.336   1.804   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.864   1.611   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.058   3.138   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.392   1.417   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.920   1.224   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.585   2.945   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.198  -0.111   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      -3.671   0.083   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0      -0.688   3.200   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      -0.641   4.740   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      -2.090   5.261   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      -3.033   4.044   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      -2.167   2.770   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0       0.633   5.606   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.520   7.142   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.793   8.008   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0       3.180   7.338   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0       3.293   5.802   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.020   4.936   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.057  -1.783   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.489  -0.190   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      11.236   2.668   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    2    7   23   53                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   22   52                                             
CONECT   10    9   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   30   51                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13   19   28                                             
CONECT   19   18   10   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    9   23   27                                             
CONECT   23   22    6   24                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22                                                            
CONECT   28   18   29                                                       
CONECT   29   28   30   40                                                  
CONECT   30   29   14   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35   39                                             
CONECT   34   33                                                            
CONECT   35   33   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35                                                            
CONECT   39   33                                                            
CONECT   40   29   41   44                                                  
CONECT   41   40   42   45                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   40                                                       
CONECT   45   41   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   45                                                       
CONECT   51   14                                                            
CONECT   52    9                                                            
CONECT   53    6                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  118    0
END

COMPND    HMDB0304839
HETATM    1  C1  UNL     1       7.372   0.962   2.247  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.802   0.866   0.838  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.573   2.211   0.137  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.521  -0.319   0.042  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.221  -1.506   0.740  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.169  -0.790  -0.286  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.360  -2.047  -1.154  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.521  -1.335   0.963  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.153  -1.923   0.624  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.311  -0.713   0.253  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.496   0.278   1.367  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.877  -1.092   0.120  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.314  -1.872   1.274  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.110  -2.255   0.935  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.838  -1.221   0.131  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.292  -1.204   0.619  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.808  -2.607   0.756  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.351  -0.578   1.998  1.00  0.00           C  
HETATM   19  O1  UNL     1      -1.093  -0.384   2.553  1.00  0.00           O  
HETATM   20  C19 UNL     1      -0.434   0.595   1.807  1.00  0.00           C  
HETATM   21  C20 UNL     1      -0.314   0.175   0.376  1.00  0.00           C  
HETATM   22  C21 UNL     1      -1.071   1.134  -0.476  1.00  0.00           C  
HETATM   23  C22 UNL     1      -2.553   1.046  -0.447  1.00  0.00           C  
HETATM   24  N1  UNL     1      -3.029   1.577  -1.698  1.00  0.00           N  
HETATM   25  N2  UNL     1      -3.052   0.827  -2.797  1.00  0.00           N  
HETATM   26  C23 UNL     1      -3.562   1.496  -3.831  1.00  0.00           C  
HETATM   27  N3  UNL     1      -3.864   2.699  -3.359  1.00  0.00           N  
HETATM   28  C24 UNL     1      -3.528   2.756  -2.012  1.00  0.00           C  
HETATM   29  C25 UNL     1      -3.791   3.955  -1.236  1.00  0.00           C  
HETATM   30  C26 UNL     1      -4.665   4.924  -1.748  1.00  0.00           C  
HETATM   31  C27 UNL     1      -4.885   6.075  -1.051  1.00  0.00           C  
HETATM   32  N4  UNL     1      -4.278   6.304   0.124  1.00  0.00           N  
HETATM   33  C28 UNL     1      -3.439   5.409   0.645  1.00  0.00           C  
HETATM   34  C29 UNL     1      -3.199   4.224  -0.052  1.00  0.00           C  
HETATM   35  C30 UNL     1      -3.077  -0.405  -0.387  1.00  0.00           C  
HETATM   36  O2  UNL     1      -4.379  -0.350   0.064  1.00  0.00           O  
HETATM   37  C31 UNL     1      -5.342  -0.842  -0.763  1.00  0.00           C  
HETATM   38  C32 UNL     1      -6.736  -0.745  -0.212  1.00  0.00           C  
HETATM   39  C33 UNL     1      -7.660  -1.210  -1.351  1.00  0.00           C  
HETATM   40  N5  UNL     1      -7.055   0.645   0.036  1.00  0.00           N  
HETATM   41  C34 UNL     1      -7.029  -1.600   0.967  1.00  0.00           C  
HETATM   42  C35 UNL     1      -6.116  -1.242   2.116  1.00  0.00           C  
HETATM   43  C36 UNL     1      -8.460  -1.323   1.454  1.00  0.00           C  
HETATM   44  C37 UNL     1      -6.941  -3.076   0.680  1.00  0.00           C  
HETATM   45  C38 UNL     1       1.101   0.160  -0.108  1.00  0.00           C  
HETATM   46  C39 UNL     1       1.703   1.140  -0.720  1.00  0.00           C  
HETATM   47  C40 UNL     1       3.087   1.177  -1.232  1.00  0.00           C  
HETATM   48  C41 UNL     1       3.828  -0.156  -1.049  1.00  0.00           C  
HETATM   49  C42 UNL     1       3.358  -1.024  -2.196  1.00  0.00           C  
HETATM   50  C43 UNL     1       5.297   0.135  -1.063  1.00  0.00           C  
HETATM   51  C44 UNL     1       5.717   0.304  -2.466  1.00  0.00           C  
HETATM   52  O3  UNL     1       6.693  -0.303  -2.944  1.00  0.00           O  
HETATM   53  O4  UNL     1       5.027   1.154  -3.299  1.00  0.00           O  
HETATM   54  H1  UNL     1       6.378   1.422   2.410  1.00  0.00           H  
HETATM   55  H2  UNL     1       8.065   1.711   2.752  1.00  0.00           H  
HETATM   56  H3  UNL     1       7.537   0.046   2.841  1.00  0.00           H  
HETATM   57  H4  UNL     1       8.953   0.851   0.914  1.00  0.00           H  
HETATM   58  H5  UNL     1       7.555   2.129  -0.953  1.00  0.00           H  
HETATM   59  H6  UNL     1       8.421   2.933   0.346  1.00  0.00           H  
HETATM   60  H7  UNL     1       6.698   2.755   0.578  1.00  0.00           H  
HETATM   61  H8  UNL     1       8.096  -0.217  -0.927  1.00  0.00           H  
HETATM   62  H9  UNL     1       8.166  -2.428   0.165  1.00  0.00           H  
HETATM   63  H10 UNL     1       7.965  -1.593   1.792  1.00  0.00           H  
HETATM   64  H11 UNL     1       9.312  -1.207   0.720  1.00  0.00           H  
HETATM   65  H12 UNL     1       6.321  -2.981  -0.570  1.00  0.00           H  
HETATM   66  H13 UNL     1       5.644  -2.131  -1.963  1.00  0.00           H  
HETATM   67  H14 UNL     1       7.372  -2.065  -1.635  1.00  0.00           H  
HETATM   68  H15 UNL     1       5.500  -0.703   1.826  1.00  0.00           H  
HETATM   69  H16 UNL     1       6.131  -2.247   1.242  1.00  0.00           H  
HETATM   70  H17 UNL     1       3.795  -2.344   1.600  1.00  0.00           H  
HETATM   71  H18 UNL     1       4.230  -2.655  -0.177  1.00  0.00           H  
HETATM   72  H19 UNL     1       3.593  -0.239   2.367  1.00  0.00           H  
HETATM   73  H20 UNL     1       2.712   1.017   1.491  1.00  0.00           H  
HETATM   74  H21 UNL     1       4.428   0.867   1.137  1.00  0.00           H  
HETATM   75  H22 UNL     1       1.675  -1.721  -0.786  1.00  0.00           H  
HETATM   76  H23 UNL     1       1.439  -1.412   2.251  1.00  0.00           H  
HETATM   77  H24 UNL     1       1.870  -2.851   1.312  1.00  0.00           H  
HETATM   78  H25 UNL     1      -0.627  -2.562   1.863  1.00  0.00           H  
HETATM   79  H26 UNL     1      -0.096  -3.187   0.297  1.00  0.00           H  
HETATM   80  H27 UNL     1      -0.861  -1.404  -0.946  1.00  0.00           H  
HETATM   81  H28 UNL     1      -3.854  -2.750   0.520  1.00  0.00           H  
HETATM   82  H29 UNL     1      -2.673  -2.968   1.818  1.00  0.00           H  
HETATM   83  H30 UNL     1      -2.127  -3.285   0.163  1.00  0.00           H  
HETATM   84  H31 UNL     1      -2.900  -1.237   2.734  1.00  0.00           H  
HETATM   85  H32 UNL     1      -2.873   0.381   2.030  1.00  0.00           H  
HETATM   86  H33 UNL     1       0.511   0.797   2.323  1.00  0.00           H  
HETATM   87  H34 UNL     1      -1.050   1.514   1.909  1.00  0.00           H  
HETATM   88  H35 UNL     1      -0.743   2.153  -0.186  1.00  0.00           H  
HETATM   89  H36 UNL     1      -0.705   1.036  -1.545  1.00  0.00           H  
HETATM   90  H37 UNL     1      -3.057   1.553   0.384  1.00  0.00           H  
HETATM   91  H38 UNL     1      -3.691   1.125  -4.821  1.00  0.00           H  
HETATM   92  H39 UNL     1      -5.167   4.753  -2.703  1.00  0.00           H  
HETATM   93  H40 UNL     1      -5.557   6.838  -1.426  1.00  0.00           H  
HETATM   94  H41 UNL     1      -2.946   5.597   1.602  1.00  0.00           H  
HETATM   95  H42 UNL     1      -2.479   3.566   0.424  1.00  0.00           H  
HETATM   96  H43 UNL     1      -3.038  -0.868  -1.367  1.00  0.00           H  
HETATM   97  H44 UNL     1      -5.199  -1.835  -1.183  1.00  0.00           H  
HETATM   98  H45 UNL     1      -5.356  -0.154  -1.668  1.00  0.00           H  
HETATM   99  H46 UNL     1      -7.126  -1.930  -2.011  1.00  0.00           H  
HETATM  100  H47 UNL     1      -8.545  -1.692  -0.928  1.00  0.00           H  
HETATM  101  H48 UNL     1      -8.032  -0.319  -1.920  1.00  0.00           H  
HETATM  102  H49 UNL     1      -7.888   0.950  -0.498  1.00  0.00           H  
HETATM  103  H50 UNL     1      -7.093   0.844   1.041  1.00  0.00           H  
HETATM  104  H51 UNL     1      -5.674  -0.256   1.983  1.00  0.00           H  
HETATM  105  H52 UNL     1      -6.692  -1.272   3.084  1.00  0.00           H  
HETATM  106  H53 UNL     1      -5.371  -2.065   2.221  1.00  0.00           H  
HETATM  107  H54 UNL     1      -9.172  -2.044   0.985  1.00  0.00           H  
HETATM  108  H55 UNL     1      -8.766  -0.287   1.291  1.00  0.00           H  
HETATM  109  H56 UNL     1      -8.496  -1.533   2.542  1.00  0.00           H  
HETATM  110  H57 UNL     1      -6.033  -3.474   1.191  1.00  0.00           H  
HETATM  111  H58 UNL     1      -6.977  -3.310  -0.396  1.00  0.00           H  
HETATM  112  H59 UNL     1      -7.792  -3.608   1.153  1.00  0.00           H  
HETATM  113  H60 UNL     1       1.141   2.062  -0.891  1.00  0.00           H  
HETATM  114  H61 UNL     1       3.696   1.975  -0.804  1.00  0.00           H  
HETATM  115  H62 UNL     1       2.972   1.422  -2.330  1.00  0.00           H  
HETATM  116  H63 UNL     1       2.313  -0.721  -2.511  1.00  0.00           H  
HETATM  117  H64 UNL     1       3.277  -2.097  -1.944  1.00  0.00           H  
HETATM  118  H65 UNL     1       3.955  -0.900  -3.123  1.00  0.00           H  
HETATM  119  H66 UNL     1       5.408   1.153  -0.613  1.00  0.00           H  
HETATM  120  H67 UNL     1       4.979   0.994  -4.309  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3    4   57
CONECT    3   58   59   60
CONECT    4    5    6   61
CONECT    5   62   63   64
CONECT    6    7    8   50
CONECT    7   65   66   67
CONECT    8    9   68   69
CONECT    9   10   70   71
CONECT   10   11   12   48
CONECT   11   72   73   74
CONECT   12   13   45   75
CONECT   13   14   76   77
CONECT   14   15   78   79
CONECT   15   16   21   80
CONECT   16   17   18   35
CONECT   17   81   82   83
CONECT   18   19   84   85
CONECT   19   20
CONECT   20   21   86   87
CONECT   21   22   45
CONECT   22   23   88   89
CONECT   23   24   35   90
CONECT   24   25   28
CONECT   25   26   26
CONECT   26   27   91
CONECT   27   28   28
CONECT   28   29
CONECT   29   30   30   34
CONECT   30   31   92
CONECT   31   32   32   93
CONECT   32   33
CONECT   33   34   34   94
CONECT   34   95
CONECT   35   36   96
CONECT   36   37
CONECT   37   38   97   98
CONECT   38   39   40   41
CONECT   39   99  100  101
CONECT   40  102  103
CONECT   41   42   43   44
CONECT   42  104  105  106
CONECT   43  107  108  109
CONECT   44  110  111  112
CONECT   45   46   46
CONECT   46   47  113
CONECT   47   48  114  115
CONECT   48   49   50
CONECT   49  116  117  118
CONECT   50   51  119
CONECT   51   52   52   53
CONECT   53  120
END

HMDB0304839
     RDKit          3D
Ibrexafungerp
120126  0  0  0  0  0  0  0  0999 V2000
    7.3717    0.9616    2.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022    0.8660    0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5726    2.2111    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5209   -0.3194    0.0424 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2207   -1.5056    0.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691   -0.7897   -0.2863 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3601   -2.0465   -1.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211   -1.3349    0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1531   -1.9230    0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3111   -0.7129    0.2531 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4960    0.2775    1.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8771   -1.0917    0.1203 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3142   -1.8720    1.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1097   -2.2551    0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8383   -1.2211    0.1315 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2919   -1.2044    0.6188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8077   -2.6065    0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3515   -0.5780    1.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0931   -0.3836    2.5529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339    0.5954    1.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3145    0.1752    0.3764 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0715    1.1340   -0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527    1.0458   -0.4471 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0292    1.5767   -1.6985 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0519    0.8269   -2.7972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5616    1.4960   -3.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8640    2.6988   -3.3591 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5280    2.7560   -2.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7907    3.9554   -1.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6645    4.9235   -1.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8849    6.0751   -1.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2780    6.3039    0.1239 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4387    5.4086    0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1989    4.2237   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0770   -0.4051   -0.3873 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3791   -0.3504    0.0640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3417   -0.8418   -0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7363   -0.7451   -0.2117 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6600   -1.2096   -1.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0554    0.6452    0.0358 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0289   -1.6000    0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1158   -1.2416    2.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4602   -1.3233    1.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9412   -3.0759    0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1014    0.1604   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7028    1.1404   -0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0868    1.1770   -1.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8281   -0.1564   -1.0489 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3583   -1.0242   -2.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2966    0.1350   -1.0634 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7166    0.3040   -2.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6928   -0.3027   -2.9439 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0270    1.1540   -3.2993 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3783    1.4223    2.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0651    1.7112    2.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5375    0.0463    2.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9526    0.8512    0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5546    2.1286   -0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4208    2.9334    0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6979    2.7553    0.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0963   -0.2167   -0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1656   -2.4277    0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9647   -1.5927    1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3115   -1.2066    0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3208   -2.9815   -0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6443   -2.1311   -1.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3720   -2.0646   -1.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5003   -0.7032    1.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1314   -2.2469    1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7953   -2.3439    1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2299   -2.6554   -0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5929   -0.2387    2.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7118    1.0171    1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283    0.8675    1.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6748   -1.7214   -0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4391   -1.4115    2.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8696   -2.8509    1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6268   -2.5624    1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0961   -3.1873    0.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8609   -1.4042   -0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8536   -2.7504    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6731   -2.9677    1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1274   -3.2850    0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9000   -1.2368    2.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8732    0.3809    2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5106    0.7972    2.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0504    1.5138    1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432    2.1528   -0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7052    1.0357   -1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570    1.5534    0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6908    1.1245   -4.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1672    4.7527   -2.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5571    6.8379   -1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9459    5.5967    1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4792    3.5662    0.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0381   -0.8676   -1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1985   -1.8349   -1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3557   -0.1536   -1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1257   -1.9297   -2.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5448   -1.6920   -0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0324   -0.3191   -1.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8884    0.9496   -0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0932    0.8444    1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6740   -0.2561    1.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6923   -1.2720    3.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3706   -2.0649    2.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1721   -2.0444    0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7659   -0.2873    1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4960   -1.5328    2.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0334   -3.4738    1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9772   -3.3100   -0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7915   -3.6080    1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1410    2.0618   -0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    1.9746   -0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9719    1.4220   -2.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3134   -0.7209   -2.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2771   -2.0973   -1.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -0.9002   -3.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4076    1.1531   -0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793    0.9943   -4.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2R)-2-Amino-2,3,3-trimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]henicos-2-ene-6-carboxylate	Generator

Chemical Formula

C₄₄H₆₇N₅O₄

Average Molecular Weight

730.051

Monoisotopic Molecular Weight

729.519305657

IUPAC Name

(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2R)-2-amino-2,3,3-trimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.0^{1,14}.0^{2,11}.0^{5,10}]henicos-2-ene-6-carboxylic acid

Traditional Name

(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2R)-2-amino-2,3,3-trimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(pyridin-4-yl)-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.0^{1,14}.0^{2,11}.0^{5,10}]henicos-2-ene-6-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@H]4[C@@]5(C)COC[C@@]4(C[C@H]([C@@H]5OC[C@](C)(N)C(C)(C)C)N4N=CN=C4C4=CC=NC=C4)C3=CC[C@@]2(C)[C@@H]1C(O)=O

InChI Identifier

InChI=1S/C44H67N5O4/c1-27(2)28(3)39(7)18-19-41(9)30-12-13-33-40(8)23-52-25-44(33,31(30)14-17-42(41,10)34(39)37(50)51)22-32(35(40)53-24-43(11,45)38(4,5)6)49-36(47-26-48-49)29-15-20-46-21-16-29/h14-16,20-21,26-28,30,32-35H,12-13,17-19,22-25,45H2,1-11H3,(H,50,51)/t28-,30+,32-,33+,34-,35+,39-,40-,41-,42+,43+,44+/m1/s1

InChI Key

BODYFEUFKHPRCK-ZCZMVWJSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxysteroids. Hydroxysteroids are compounds containing an steroid backbone, with at least one hydrogen substituted by a hydroxyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

Hydroxysteroids

Alternative Parents

Substituents

15-hydroxysteroid
Hydroxysteroid
Sesquiterpenoid
Naphthopyran
Pyridyltriazole
Pyridyl-1,2,4-triazole
Naphthalene
Oxane
Pyran
Pyridine
Heteroaromatic compound
1,2,4-triazole
Triazole
Azole
Amino acid
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Primary aliphatic amine
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organooxygen compound
Amine
Primary amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

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	3.28	ALOGPS
logP	4.9	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	4.4	ChemAxon
pKa (Strongest Basic)	9.75	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	125.38 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	230.85 m³·mol⁻¹	ChemAxon
Polarizability	84.95 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	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
AllCCS	[M+H]+	280.765	32859911
AllCCS	[M+H-H2O]+	280.103	32859911
AllCCS	[M+Na]+	281.526	32859911
AllCCS	[M+NH4]+	281.359	32859911
AllCCS	[M-H]-	238.59	32859911
AllCCS	[M+Na-2H]-	243.76	32859911
AllCCS	[M+HCOO]-	249.516	32859911
DeepCCS	[M+H]+	268.674	30932474
DeepCCS	[M-H]-	266.95	30932474
DeepCCS	[M-2H]-	300.984	30932474
DeepCCS	[M+Na]+	275.003	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ibrexafungerp ,2TMS,isomer #1	CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@H]4[C@@]5(C)COC[C@@]4(C[C@@H](N4N=CN=C4C4=CC=NC=C4)[C@@H]5OC[C@](C)(N[Si](C)(C)C)C(C)(C)C)C3=CC[C@@]2(C)[C@@H]1C(=O)O[Si](C)(C)C	5035.4	Semi standard non polar	33892256
Ibrexafungerp ,2TMS,isomer #1	CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@H]4[C@@]5(C)COC[C@@]4(C[C@@H](N4N=CN=C4C4=CC=NC=C4)[C@@H]5OC[C@](C)(N[Si](C)(C)C)C(C)(C)C)C3=CC[C@@]2(C)[C@@H]1C(=O)O[Si](C)(C)C	5326.4	Standard non polar	33892256
Ibrexafungerp ,2TMS,isomer #1	CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@H]4[C@@]5(C)COC[C@@]4(C[C@@H](N4N=CN=C4C4=CC=NC=C4)[C@@H]5OC[C@](C)(N[Si](C)(C)C)C(C)(C)C)C3=CC[C@@]2(C)[C@@H]1C(=O)O[Si](C)(C)C	5925.4	Standard polar	33892256
Ibrexafungerp ,2TMS,isomer #2	CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@H]4[C@@]5(C)COC[C@@]4(C[C@@H](N4N=CN=C4C4=CC=NC=C4)[C@@H]5OC[C@](C)(N([Si](C)(C)C)[Si](C)(C)C)C(C)(C)C)C3=CC[C@@]2(C)[C@@H]1C(=O)O	5340.6	Semi standard non polar	33892256
Ibrexafungerp ,2TMS,isomer #2	CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@H]4[C@@]5(C)COC[C@@]4(C[C@@H](N4N=CN=C4C4=CC=NC=C4)[C@@H]5OC[C@](C)(N([Si](C)(C)C)[Si](C)(C)C)C(C)(C)C)C3=CC[C@@]2(C)[C@@H]1C(=O)O	5447.0	Standard non polar	33892256
Ibrexafungerp ,2TMS,isomer #2	CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@H]4[C@@]5(C)COC[C@@]4(C[C@@H](N4N=CN=C4C4=CC=NC=C4)[C@@H]5OC[C@](C)(N([Si](C)(C)C)[Si](C)(C)C)C(C)(C)C)C3=CC[C@@]2(C)[C@@H]1C(=O)O	6044.8	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ibrexafungerp 10V, Positive-QTOF	splash10-001i-0000056900-7532074fb13349ea43c4	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ibrexafungerp 20V, Positive-QTOF	splash10-0aba-3000059200-a338625e7df5b613d165	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ibrexafungerp 40V, Positive-QTOF	splash10-0002-1900011100-e7fbcc29be351cf5427c	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ibrexafungerp 10V, Negative-QTOF	splash10-004j-0500013900-dfa3ae9a6420b3369c77	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ibrexafungerp 20V, Negative-QTOF	splash10-0f6t-0900082300-34a129eb1612b688cb3c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ibrexafungerp 40V, Negative-QTOF	splash10-0002-1900100000-4fb987a317e75639f58f	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ibrexafungerp 10V, Positive-QTOF	splash10-001j-1500005900-1cd7e728bbe00f2cc265	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ibrexafungerp 20V, Positive-QTOF	splash10-0089-4000098500-2618cd3c2babf624dca9	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ibrexafungerp 40V, Positive-QTOF	splash10-0a4r-5900030000-6731067ca06cfb1bb3d2	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ibrexafungerp 10V, Negative-QTOF	splash10-004i-0000013900-bda21cb81e7609e5d1f1	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ibrexafungerp 20V, Negative-QTOF	splash10-0159-0100069200-1831826b6942bc13477f	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ibrexafungerp 40V, Negative-QTOF	splash10-014i-0000092000-4021e4469daa42983aaa	2021-10-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB12471

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

64873335

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Not Available

Showing metabocard for Ibrexafungerp (HMDB0304839)

MOL for HMDB0304839 (Ibrexafungerp )

3D MOL for HMDB0304839 (Ibrexafungerp )

3D SDF for HMDB0304839 (Ibrexafungerp )

3D-SDF for HMDB0304839 (Ibrexafungerp )

PDB for HMDB0304839 (Ibrexafungerp )

3D PDB for HMDB0304839 (Ibrexafungerp )

SMILES for HMDB0304839 (Ibrexafungerp )

INCHI for HMDB0304839 (Ibrexafungerp )

Structure for HMDB0304839 (Ibrexafungerp )

3D Structure for HMDB0304839 (Ibrexafungerp )

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra