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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:13:57 UTC

Update Date

2021-09-26 23:09:02 UTC

HMDB ID

HMDB0254784

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 a significant number of articles have been published on Ibrexafungerp. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ibrexafungerp is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ibrexafungerp 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

  Mrv1652309112116142D          

 53 59  0  0  0  0            999 V2000
    6.9284    1.5632    0.0000 C   0  0  0  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
    7.5606    0.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1347    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0808   -0.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4487    0.8332    0.0000 C   0  0  0  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  0  0  0  0  0  0  0  0  0  0
    2.9884    0.5635    0.0000 C   0  0  0  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  0  0  0  0  0  0  0  0  0  0
    0.4749   -0.3032    0.0000 C   0  0  0  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  0  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  0  0  0  0  0  0  0  0  0  0
    4.9608    1.4985    0.0000 C   0  0  0  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  0  0  0  0  0  0  0  0  0  0
    0.0659    0.4133    0.0000 C   0  0  0  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  0  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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  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
 17 18  1  0  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  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 22 27  1  0  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  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  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  0  0  0  0
 29 40  1  0  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  0  0  0  0
  9 52  1  0  0  0  0
  6 53  1  0  0  0  0
M  END

HMDB0254784
     RDKit          3D
Ibrexafungerp
120126  0  0  0  0  0  0  0  0999 V2000
    4.6158    2.0680    2.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7965    1.2676    2.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4469    0.4929    3.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7029    0.5923    0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4619    1.6574   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8926   -0.6416    0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3144   -1.7988    1.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4449   -0.3052    1.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502   -1.4898    0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872   -2.0119   -0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3848   -3.5391   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1471   -1.6388   -0.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1790   -2.7527   -1.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9661   -2.2406   -2.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945   -0.8687   -1.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2154    0.0432   -2.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277   -0.1070   -3.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407   -0.6954   -4.2511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7570   -0.9529   -3.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4348   -0.0984   -2.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5461    1.1602   -3.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9233    0.4273   -1.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0899   -0.7476   -0.2719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2676   -1.1711    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1696   -0.5388    1.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7786    0.7880    0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3578   -1.4512    1.1209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6339   -0.5592    2.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3122    0.1691    2.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4458   -1.9348    3.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6137    0.1608    3.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7619    1.2383   -0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7397    2.4803    0.0403 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5145    2.7514    0.6432 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5124    3.8843    1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111    4.4195    1.1234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4519    3.5236    0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8142    3.8042    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6405    3.4788   -0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0069    3.7610   -0.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6080    4.3780    0.0630 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8490    4.7222    1.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5090    4.4621    1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4966    1.2117   -1.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1002   -0.6423   -2.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1646   -0.4238   -2.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4681   -1.1126   -2.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6946   -1.7267   -1.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3474   -3.0793   -1.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8102   -0.9450   -0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -1.3918   -1.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6968   -0.8594   -2.1991 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8577   -2.4541   -0.6531 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3379   -0.0102    2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1225    0.4785    0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1843   -3.7967    0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4545   -3.6627    0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3935   -4.1437   -1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6513   -1.0818   -0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2665   -3.0682   -0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2303   -2.6497    2.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6211   -0.2616    3.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4086    0.5536    0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
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 53120  1  0
M  END

  Mrv1652309112116142D          

 53 59  0  0  0  0            999 V2000
    6.9284    1.5632    0.0000 C   0  0  0  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
    7.5606    0.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1347    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0808   -0.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4487    0.8332    0.0000 C   0  0  0  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  0  0  0  0  0  0  0  0  0  0
    2.9884    0.5635    0.0000 C   0  0  0  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  0  0  0  0  0  0  0  0  0  0
    0.4749   -0.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9872   -0.1116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6528    2.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9608    1.4985    0.0000 C   0  0  0  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  0  0  0  0  0  0  0  0  0  0
    0.0659    0.4133    0.0000 C   0  0  0  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
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   -2.0700    0.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
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    1.7034    3.9310    0.0000 N   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
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    6.0191    1.4292    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
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  7  8  1  0  0  0  0
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 17 18  1  0  0  0  0
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  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 29 30  1  0  0  0  0
 14 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 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  0  0  0  0
 29 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
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 40 44  1  0  0  0  0
 41 45  1  0  0  0  0
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 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  0  0  0  0
  9 52  1  0  0  0  0
  6 53  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254784

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(C)C1(C)CCC2(C)C3CCC4C5(C)COCC4(CC(C5OCC(C)(N)C(C)(C)C)N4N=CN=C4C4=CC=NC=C4)C3=CCC2(C)C1C(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)

> <INCHI_KEY>
BODYFEUFKHPRCK-UHFFFAOYSA-N

> <FORMULA>
C44H67N5O4

> <MOLECULAR_WEIGHT>
730.051

> <EXACT_MASS>
729.519305657

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
84.78266124905204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
21-(2-amino-2,3,3-trimethylbutoxy)-5,7,10,15-tetramethyl-7-(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>
21-(2-amino-2,3,3-trimethylbutoxy)-5,7,10,15-tetramethyl-7-(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

$$$$

HMDB0254784
     RDKit          3D
Ibrexafungerp
120126  0  0  0  0  0  0  0  0999 V2000
    4.6158    2.0680    2.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7965    1.2676    2.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4469    0.4929    3.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7029    0.5923    0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4619    1.6574   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8926   -0.6416    0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3144   -1.7988    1.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4449   -0.3052    1.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502   -1.4898    0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872   -2.0119   -0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0899   -0.7476   -0.2719 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5090    4.4621    1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4966    1.2117   -1.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1002   -0.6423   -2.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1350   -1.3918   -1.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6968   -0.8594   -2.1991 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8577   -2.4541   -0.6531 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9101    3.1014    3.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1429    1.6504    3.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8711    2.2925    1.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5829    2.0825    2.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7864   -0.2670    3.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486    0.1190    3.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6853    1.1800    4.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7887    0.2942    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    1.5196   -0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8785    2.6249    0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4073    1.8888   -0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2893   -2.7855    1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6883   -1.9215    2.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3466   -1.6879    2.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3379   -0.0102    2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1225    0.4785    0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5456   -1.1655    1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697   -2.2517    1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1843   -3.7967    0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4545   -3.6627    0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3935   -4.1437   -1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6513   -1.0818   -0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2665   -3.0682   -0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5880   -3.6424   -1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8139   -2.9251   -1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964   -2.4286   -3.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1741   -0.9589   -0.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1626    0.8162   -4.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2657   -0.8284   -4.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8347   -2.0327   -3.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6431   -0.6881   -4.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7167    1.2227   -3.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4434    1.2440   -4.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3813    2.1424   -2.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9061    0.7968   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2101   -2.2857    0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9591   -1.3448   -0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2137    1.6349    1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7751    0.8564    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0729    0.8709   -0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0770   -1.1340    0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0618   -2.4201    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3192    1.1266    2.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4563   -0.4859    2.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1919    0.3900    3.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4767   -1.8487    4.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4160   -2.3296    2.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2303   -2.6497    2.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6036    1.2421    3.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6211   -0.2616    3.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3492   -0.0382    4.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4086    0.5536    0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    4.2991    1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1918    3.0126   -1.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5467    3.4451   -1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3253    5.2224    1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9749    4.7738    2.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2340    2.2194   -1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392    1.1943   -0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0389    0.3537   -3.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2340   -0.3015   -2.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559   -1.8211   -3.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2792   -2.8728   -2.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5523   -3.7440   -0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6805   -3.5516   -2.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6987    0.0965   -1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220   -3.0730   -1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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      12.933   2.918   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.833   1.381   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.113   0.526   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.451   0.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.351  -0.837   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    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    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    HMDB0254784
HETATM    1  C1  UNL     1       4.616   2.068   2.750  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.796   1.268   2.275  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.447   0.493   3.401  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.703   0.592   0.976  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.462   1.657  -0.075  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.893  -0.642   0.796  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.314  -1.799   1.644  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.445  -0.305   1.153  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.550  -1.490   0.979  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.487  -2.012  -0.460  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.385  -3.539  -0.202  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.147  -1.639  -0.987  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.179  -2.753  -1.285  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.966  -2.241  -2.210  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.294  -0.869  -1.792  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.215   0.043  -2.323  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.528  -0.107  -3.770  1.00  0.00           C  
HETATM   18  O1  UNL     1      -1.641  -0.695  -4.251  1.00  0.00           O  
HETATM   19  C18 UNL     1      -2.757  -0.953  -3.382  1.00  0.00           C  
HETATM   20  C19 UNL     1      -2.435  -0.098  -2.329  1.00  0.00           C  
HETATM   21  C20 UNL     1      -2.546   1.160  -3.032  1.00  0.00           C  
HETATM   22  C21 UNL     1      -2.923   0.427  -1.013  1.00  0.00           C  
HETATM   23  O2  UNL     1      -3.090  -0.748  -0.272  1.00  0.00           O  
HETATM   24  C22 UNL     1      -4.268  -1.171   0.083  1.00  0.00           C  
HETATM   25  C23 UNL     1      -5.170  -0.539   1.059  1.00  0.00           C  
HETATM   26  C24 UNL     1      -5.779   0.788   0.722  1.00  0.00           C  
HETATM   27  N1  UNL     1      -6.358  -1.451   1.121  1.00  0.00           N  
HETATM   28  C25 UNL     1      -4.634  -0.559   2.480  1.00  0.00           C  
HETATM   29  C26 UNL     1      -3.312   0.169   2.602  1.00  0.00           C  
HETATM   30  C27 UNL     1      -4.446  -1.935   3.033  1.00  0.00           C  
HETATM   31  C28 UNL     1      -5.614   0.161   3.405  1.00  0.00           C  
HETATM   32  C29 UNL     1      -1.762   1.238  -0.606  1.00  0.00           C  
HETATM   33  N2  UNL     1      -1.740   2.480   0.040  1.00  0.00           N  
HETATM   34  N3  UNL     1      -0.515   2.751   0.643  1.00  0.00           N  
HETATM   35  C30 UNL     1      -0.512   3.884   1.271  1.00  0.00           C  
HETATM   36  N4  UNL     1      -1.711   4.419   1.123  1.00  0.00           N  
HETATM   37  C31 UNL     1      -2.452   3.524   0.352  1.00  0.00           C  
HETATM   38  C32 UNL     1      -3.814   3.804   0.089  1.00  0.00           C  
HETATM   39  C33 UNL     1      -4.641   3.479  -0.944  1.00  0.00           C  
HETATM   40  C34 UNL     1      -6.007   3.761  -0.952  1.00  0.00           C  
HETATM   41  N5  UNL     1      -6.608   4.378   0.063  1.00  0.00           N  
HETATM   42  C35 UNL     1      -5.849   4.722   1.102  1.00  0.00           C  
HETATM   43  C36 UNL     1      -4.509   4.462   1.145  1.00  0.00           C  
HETATM   44  C37 UNL     1      -0.497   1.212  -1.515  1.00  0.00           C  
HETATM   45  C38 UNL     1       1.100  -0.642  -2.060  1.00  0.00           C  
HETATM   46  C39 UNL     1       2.165  -0.424  -2.778  1.00  0.00           C  
HETATM   47  C40 UNL     1       3.468  -1.113  -2.614  1.00  0.00           C  
HETATM   48  C41 UNL     1       3.695  -1.727  -1.244  1.00  0.00           C  
HETATM   49  C42 UNL     1       4.347  -3.079  -1.670  1.00  0.00           C  
HETATM   50  C43 UNL     1       4.810  -0.945  -0.661  1.00  0.00           C  
HETATM   51  C44 UNL     1       6.135  -1.392  -1.210  1.00  0.00           C  
HETATM   52  O3  UNL     1       6.697  -0.859  -2.199  1.00  0.00           O  
HETATM   53  O4  UNL     1       6.858  -2.454  -0.653  1.00  0.00           O  
HETATM   54  H1  UNL     1       4.910   3.101   3.127  1.00  0.00           H  
HETATM   55  H2  UNL     1       4.143   1.650   3.685  1.00  0.00           H  
HETATM   56  H3  UNL     1       3.871   2.293   1.990  1.00  0.00           H  
HETATM   57  H4  UNL     1       6.583   2.082   2.076  1.00  0.00           H  
HETATM   58  H5  UNL     1       5.786  -0.267   3.861  1.00  0.00           H  
HETATM   59  H6  UNL     1       7.449   0.119   3.110  1.00  0.00           H  
HETATM   60  H7  UNL     1       6.685   1.180   4.272  1.00  0.00           H  
HETATM   61  H8  UNL     1       6.789   0.294   0.751  1.00  0.00           H  
HETATM   62  H9  UNL     1       6.082   1.520  -0.992  1.00  0.00           H  
HETATM   63  H10 UNL     1       5.878   2.625   0.354  1.00  0.00           H  
HETATM   64  H11 UNL     1       4.407   1.889  -0.259  1.00  0.00           H  
HETATM   65  H12 UNL     1       5.289  -2.786   1.158  1.00  0.00           H  
HETATM   66  H13 UNL     1       4.688  -1.921   2.557  1.00  0.00           H  
HETATM   67  H14 UNL     1       6.347  -1.688   2.019  1.00  0.00           H  
HETATM   68  H15 UNL     1       3.338  -0.010   2.199  1.00  0.00           H  
HETATM   69  H16 UNL     1       3.122   0.478   0.443  1.00  0.00           H  
HETATM   70  H17 UNL     1       1.546  -1.166   1.318  1.00  0.00           H  
HETATM   71  H18 UNL     1       2.870  -2.252   1.714  1.00  0.00           H  
HETATM   72  H19 UNL     1       3.184  -3.797   0.567  1.00  0.00           H  
HETATM   73  H20 UNL     1       1.455  -3.663   0.408  1.00  0.00           H  
HETATM   74  H21 UNL     1       2.393  -4.144  -1.079  1.00  0.00           H  
HETATM   75  H22 UNL     1       0.651  -1.082  -0.106  1.00  0.00           H  
HETATM   76  H23 UNL     1      -0.266  -3.068  -0.317  1.00  0.00           H  
HETATM   77  H24 UNL     1       0.588  -3.642  -1.747  1.00  0.00           H  
HETATM   78  H25 UNL     1      -1.814  -2.925  -1.895  1.00  0.00           H  
HETATM   79  H26 UNL     1      -0.596  -2.429  -3.206  1.00  0.00           H  
HETATM   80  H27 UNL     1      -1.174  -0.959  -0.700  1.00  0.00           H  
HETATM   81  H28 UNL     1      -0.163   0.816  -4.286  1.00  0.00           H  
HETATM   82  H29 UNL     1       0.266  -0.828  -4.182  1.00  0.00           H  
HETATM   83  H30 UNL     1      -2.835  -2.033  -3.340  1.00  0.00           H  
HETATM   84  H31 UNL     1      -3.643  -0.688  -4.047  1.00  0.00           H  
HETATM   85  H32 UNL     1      -3.717   1.223  -3.106  1.00  0.00           H  
HETATM   86  H33 UNL     1      -2.443   1.244  -4.147  1.00  0.00           H  
HETATM   87  H34 UNL     1      -2.381   2.142  -2.658  1.00  0.00           H  
HETATM   88  H35 UNL     1      -3.906   0.797  -1.106  1.00  0.00           H  
HETATM   89  H36 UNL     1      -4.210  -2.286   0.425  1.00  0.00           H  
HETATM   90  H37 UNL     1      -4.959  -1.345  -0.850  1.00  0.00           H  
HETATM   91  H38 UNL     1      -5.214   1.635   1.158  1.00  0.00           H  
HETATM   92  H39 UNL     1      -6.775   0.856   1.291  1.00  0.00           H  
HETATM   93  H40 UNL     1      -6.073   0.871  -0.316  1.00  0.00           H  
HETATM   94  H41 UNL     1      -7.077  -1.134   0.416  1.00  0.00           H  
HETATM   95  H42 UNL     1      -6.062  -2.420   0.928  1.00  0.00           H  
HETATM   96  H43 UNL     1      -3.319   1.127   2.083  1.00  0.00           H  
HETATM   97  H44 UNL     1      -2.456  -0.486   2.351  1.00  0.00           H  
HETATM   98  H45 UNL     1      -3.192   0.390   3.702  1.00  0.00           H  
HETATM   99  H46 UNL     1      -4.477  -1.849   4.160  1.00  0.00           H  
HETATM  100  H47 UNL     1      -3.416  -2.330   2.818  1.00  0.00           H  
HETATM  101  H48 UNL     1      -5.230  -2.650   2.773  1.00  0.00           H  
HETATM  102  H49 UNL     1      -5.604   1.242   3.164  1.00  0.00           H  
HETATM  103  H50 UNL     1      -6.621  -0.262   3.142  1.00  0.00           H  
HETATM  104  H51 UNL     1      -5.349  -0.038   4.455  1.00  0.00           H  
HETATM  105  H52 UNL     1      -1.409   0.554   0.320  1.00  0.00           H  
HETATM  106  H53 UNL     1       0.324   4.299   1.812  1.00  0.00           H  
HETATM  107  H54 UNL     1      -4.192   3.013  -1.794  1.00  0.00           H  
HETATM  108  H55 UNL     1      -6.547   3.445  -1.838  1.00  0.00           H  
HETATM  109  H56 UNL     1      -6.325   5.222   1.933  1.00  0.00           H  
HETATM  110  H57 UNL     1      -3.975   4.774   2.025  1.00  0.00           H  
HETATM  111  H58 UNL     1      -0.234   2.219  -1.917  1.00  0.00           H  
HETATM  112  H59 UNL     1       0.339   1.194  -0.718  1.00  0.00           H  
HETATM  113  H60 UNL     1       2.039   0.354  -3.565  1.00  0.00           H  
HETATM  114  H61 UNL     1       4.234  -0.302  -2.846  1.00  0.00           H  
HETATM  115  H62 UNL     1       3.656  -1.821  -3.459  1.00  0.00           H  
HETATM  116  H63 UNL     1       5.279  -2.873  -2.265  1.00  0.00           H  
HETATM  117  H64 UNL     1       4.552  -3.744  -0.869  1.00  0.00           H  
HETATM  118  H65 UNL     1       3.681  -3.552  -2.453  1.00  0.00           H  
HETATM  119  H66 UNL     1       4.699   0.097  -1.111  1.00  0.00           H  
HETATM  120  H67 UNL     1       7.422  -3.073  -1.206  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   20   80
CONECT   16   17   44   45
CONECT   17   18   81   82
CONECT   18   19
CONECT   19   20   83   84
CONECT   20   21   22
CONECT   21   85   86   87
CONECT   22   23   32   88
CONECT   23   24
CONECT   24   25   89   90
CONECT   25   26   27   28
CONECT   26   91   92   93
CONECT   27   94   95
CONECT   28   29   30   31
CONECT   29   96   97   98
CONECT   30   99  100  101
CONECT   31  102  103  104
CONECT   32   33   44  105
CONECT   33   34   37
CONECT   34   35   35
CONECT   35   36  106
CONECT   36   37   37
CONECT   37   38
CONECT   38   39   39   43
CONECT   39   40  107
CONECT   40   41   41  108
CONECT   41   42
CONECT   42   43   43  109
CONECT   43  110
CONECT   44  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

HMDB0254784
     RDKit          3D
Ibrexafungerp
120126  0  0  0  0  0  0  0  0999 V2000
    4.6158    2.0680    2.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7965    1.2676    2.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4469    0.4929    3.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7029    0.5923    0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4619    1.6574   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8926   -0.6416    0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3144   -1.7988    1.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4449   -0.3052    1.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502   -1.4898    0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872   -2.0119   -0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3848   -3.5391   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1471   -1.6388   -0.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1790   -2.7527   -1.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9661   -2.2406   -2.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945   -0.8687   -1.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2154    0.0432   -2.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277   -0.1070   -3.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407   -0.6954   -4.2511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7570   -0.9529   -3.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4348   -0.0984   -2.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5461    1.1602   -3.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9233    0.4273   -1.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0899   -0.7476   -0.2719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2676   -1.1711    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1696   -0.5388    1.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7786    0.7880    0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3578   -1.4512    1.1209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6339   -0.5592    2.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3122    0.1691    2.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4458   -1.9348    3.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6137    0.1608    3.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7619    1.2383   -0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7397    2.4803    0.0403 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5145    2.7514    0.6432 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5124    3.8843    1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111    4.4195    1.1234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4519    3.5236    0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8142    3.8042    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6405    3.4788   -0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0069    3.7610   -0.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6080    4.3780    0.0630 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8490    4.7222    1.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5090    4.4621    1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4966    1.2117   -1.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1002   -0.6423   -2.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1646   -0.4238   -2.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4681   -1.1126   -2.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6946   -1.7267   -1.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3474   -3.0793   -1.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8102   -0.9450   -0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -1.3918   -1.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6968   -0.8594   -2.1991 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8577   -2.4541   -0.6531 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9101    3.1014    3.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1429    1.6504    3.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8711    2.2925    1.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5829    2.0825    2.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7864   -0.2670    3.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486    0.1190    3.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6853    1.1800    4.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7887    0.2942    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    1.5196   -0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8785    2.6249    0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4073    1.8888   -0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2893   -2.7855    1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6883   -1.9215    2.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3466   -1.6879    2.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3379   -0.0102    2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1225    0.4785    0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5456   -1.1655    1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697   -2.2517    1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1843   -3.7967    0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4545   -3.6627    0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3935   -4.1437   -1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6513   -1.0818   -0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2665   -3.0682   -0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5880   -3.6424   -1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8139   -2.9251   -1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964   -2.4286   -3.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1741   -0.9589   -0.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1626    0.8162   -4.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2657   -0.8284   -4.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8347   -2.0327   -3.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6431   -0.6881   -4.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7167    1.2227   -3.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4434    1.2440   -4.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3813    2.1424   -2.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9061    0.7968   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2101   -2.2857    0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9591   -1.3448   -0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3492   -0.0382    4.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4086    0.5536    0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    4.2991    1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1918    3.0126   -1.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5467    3.4451   -1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3253    5.2224    1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9749    4.7738    2.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2340    2.2194   -1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392    1.1943   -0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0389    0.3537   -3.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2340   -0.3015   -2.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559   -1.8211   -3.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2792   -2.8728   -2.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5523   -3.7440   -0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6805   -3.5516   -2.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6987    0.0965   -1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220   -3.0730   -1.2064 H   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

C₄₄H₆₇N₅O₄

Average Molecular Weight

730.051

Monoisotopic Molecular Weight

729.519305657

IUPAC Name

21-(2-amino-2,3,3-trimethylbutoxy)-5,7,10,15-tetramethyl-7-(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

21-(2-amino-2,3,3-trimethylbutoxy)-5,7,10,15-tetramethyl-7-(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(C)C1(C)CCC2(C)C3CCC4C5(C)COCC4(CC(C5OCC(C)(N)C(C)(C)C)N4N=CN=C4C4=CC=NC=C4)C3=CCC2(C)C1C(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)

InChI Key

BODYFEUFKHPRCK-UHFFFAOYSA-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

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0254784)

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	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	84.78 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
DeepCCS	[M+H]+	272.23	30932474
DeepCCS	[M-H]-	270.298	30932474
DeepCCS	[M-2H]-	303.538	30932474
DeepCCS	[M+Na]+	277.97	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ibrexafungerp	CC(C)C(C)C1(C)CCC2(C)C3CCC4C5(C)COCC4(CC(C5OCC(C)(N)C(C)(C)C)N4N=CN=C4C4=CC=NC=C4)C3=CCC2(C)C1C(O)=O	4839.3	Standard polar	33892256
Ibrexafungerp	CC(C)C(C)C1(C)CCC2(C)C3CCC4C5(C)COCC4(CC(C5OCC(C)(N)C(C)(C)C)N4N=CN=C4C4=CC=NC=C4)C3=CCC2(C)C1C(O)=O	5002.8	Standard non polar	33892256
Ibrexafungerp	CC(C)C(C)C1(C)CCC2(C)C3CCC4C5(C)COCC4(CC(C5OCC(C)(N)C(C)(C)C)N4N=CN=C4C4=CC=NC=C4)C3=CCC2(C)C1C(O)=O	5235.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ibrexafungerp,1TMS,isomer #2	CC(C)C(C)C1(C)CCC2(C)C3CCC4C5(COCC4(C)C(OCC(C)(N[Si](C)(C)C)C(C)(C)C)C(N4N=CN=C4C4=CC=NC=C4)C5)C3=CCC2(C)C1C(=O)O	5472.8	Semi standard non polar	33892256
Ibrexafungerp,1TMS,isomer #2	CC(C)C(C)C1(C)CCC2(C)C3CCC4C5(COCC4(C)C(OCC(C)(N[Si](C)(C)C)C(C)(C)C)C(N4N=CN=C4C4=CC=NC=C4)C5)C3=CCC2(C)C1C(=O)O	5303.2	Standard non polar	33892256
Ibrexafungerp,1TMS,isomer #2	CC(C)C(C)C1(C)CCC2(C)C3CCC4C5(COCC4(C)C(OCC(C)(N[Si](C)(C)C)C(C)(C)C)C(N4N=CN=C4C4=CC=NC=C4)C5)C3=CCC2(C)C1C(=O)O	6067.9	Standard polar	33892256
Ibrexafungerp,2TMS,isomer #1	CC(C)C(C)C1(C)CCC2(C)C3CCC4C5(COCC4(C)C(OCC(C)(N[Si](C)(C)C)C(C)(C)C)C(N4N=CN=C4C4=CC=NC=C4)C5)C3=CCC2(C)C1C(=O)O[Si](C)(C)C	5176.4	Semi standard non polar	33892256
Ibrexafungerp,2TMS,isomer #1	CC(C)C(C)C1(C)CCC2(C)C3CCC4C5(COCC4(C)C(OCC(C)(N[Si](C)(C)C)C(C)(C)C)C(N4N=CN=C4C4=CC=NC=C4)C5)C3=CCC2(C)C1C(=O)O[Si](C)(C)C	5334.4	Standard non polar	33892256
Ibrexafungerp,2TMS,isomer #1	CC(C)C(C)C1(C)CCC2(C)C3CCC4C5(COCC4(C)C(OCC(C)(N[Si](C)(C)C)C(C)(C)C)C(N4N=CN=C4C4=CC=NC=C4)C5)C3=CCC2(C)C1C(=O)O[Si](C)(C)C	5898.5	Standard polar	33892256
Ibrexafungerp,2TMS,isomer #2	CC(C)C(C)C1(C)CCC2(C)C3CCC4C5(COCC4(C)C(OCC(C)(N([Si](C)(C)C)[Si](C)(C)C)C(C)(C)C)C(N4N=CN=C4C4=CC=NC=C4)C5)C3=CCC2(C)C1C(=O)O	5537.1	Semi standard non polar	33892256
Ibrexafungerp,2TMS,isomer #2	CC(C)C(C)C1(C)CCC2(C)C3CCC4C5(COCC4(C)C(OCC(C)(N([Si](C)(C)C)[Si](C)(C)C)C(C)(C)C)C(N4N=CN=C4C4=CC=NC=C4)C5)C3=CCC2(C)C1C(=O)O	5465.5	Standard non polar	33892256
Ibrexafungerp,2TMS,isomer #2	CC(C)C(C)C1(C)CCC2(C)C3CCC4C5(COCC4(C)C(OCC(C)(N([Si](C)(C)C)[Si](C)(C)C)C(C)(C)C)C(N4N=CN=C4C4=CC=NC=C4)C5)C3=CCC2(C)C1C(=O)O	6017.0	Standard polar	33892256
Ibrexafungerp,1TBDMS,isomer #2	CC(C)C(C)C1(C)CCC2(C)C3CCC4C5(COCC4(C)C(OCC(C)(N[Si](C)(C)C(C)(C)C)C(C)(C)C)C(N4N=CN=C4C4=CC=NC=C4)C5)C3=CCC2(C)C1C(=O)O	5659.6	Semi standard non polar	33892256
Ibrexafungerp,1TBDMS,isomer #2	CC(C)C(C)C1(C)CCC2(C)C3CCC4C5(COCC4(C)C(OCC(C)(N[Si](C)(C)C(C)(C)C)C(C)(C)C)C(N4N=CN=C4C4=CC=NC=C4)C5)C3=CCC2(C)C1C(=O)O	5527.5	Standard non polar	33892256
Ibrexafungerp,1TBDMS,isomer #2	CC(C)C(C)C1(C)CCC2(C)C3CCC4C5(COCC4(C)C(OCC(C)(N[Si](C)(C)C(C)(C)C)C(C)(C)C)C(N4N=CN=C4C4=CC=NC=C4)C5)C3=CCC2(C)C1C(=O)O	6112.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ibrexafungerp GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ibrexafungerp GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ibrexafungerp 10V, Positive-QTOF	splash10-001j-1500005900-1cd7e728bbe00f2cc265	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ibrexafungerp 20V, Positive-QTOF	splash10-0089-4000098500-2618cd3c2babf624dca9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ibrexafungerp 40V, Positive-QTOF	splash10-0a4r-5900030000-6731067ca06cfb1bb3d2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ibrexafungerp 10V, Negative-QTOF	splash10-004i-0000013900-bda21cb81e7609e5d1f1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ibrexafungerp 20V, Negative-QTOF	splash10-0159-0100069200-1831826b6942bc13477f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ibrexafungerp 40V, Negative-QTOF	splash10-014i-0000092000-4021e4469daa42983aaa	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

72391349

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ibrexafungerp

METLIN ID

Not Available

PubChem Compound

75163792

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 Ibrexafungerp (HMDB0254784)

MOL for HMDB0254784 (Ibrexafungerp)

3D MOL for HMDB0254784 (Ibrexafungerp)

3D SDF for HMDB0254784 (Ibrexafungerp)

3D-SDF for HMDB0254784 (Ibrexafungerp)

PDB for HMDB0254784 (Ibrexafungerp)

3D PDB for HMDB0254784 (Ibrexafungerp)

SMILES for HMDB0254784 (Ibrexafungerp)

INCHI for HMDB0254784 (Ibrexafungerp)

Structure for HMDB0254784 (Ibrexafungerp)

3D Structure for HMDB0254784 (Ibrexafungerp)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra