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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:07:52 UTC

Update Date

2021-09-26 23:08:57 UTC

HMDB ID

HMDB0254737

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Minaxolone

Description

Minaxolone belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety. Based on a literature review a small amount of articles have been published on Minaxolone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Minaxolone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Minaxolone 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

  Mrv1652309112116082D          

 29 32  0  0  0  0            999 V2000
    8.0466   -1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5148   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7026   -0.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705   -1.5571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663   -1.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860   -2.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0784   -1.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 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
 10 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
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 14 22  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  0  0  0  0
  4 27  1  0  0  0  0
 27 28  1  0  0  0  0
  6 29  1  0  0  0  0
M  END

HMDB0254737
     RDKit          3D
Minaxolone
 72 75  0  0  0  0  0  0  0  0999 V2000
   -3.9832    1.1190   -3.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1382   -0.1648   -2.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5818    0.0471   -1.2357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6074   -0.9841   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1880   -1.4571   -0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436   -0.7321    0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152   -1.5968    2.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2277    0.5160    1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5790    1.4303    2.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2574    1.8017    1.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5627    0.5303    1.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9695    0.9146    1.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0126   -0.0095    1.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1559   -0.0077    0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8235    1.1749    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5130    1.1921   -1.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0229    1.2271   -1.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945    1.1813   -2.3315 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3141    1.1482   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8510    2.4699   -0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8419    0.0415   -0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4949   -0.5205   -0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5697   -1.8640   -1.2286 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5027   -2.7368   -0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6720   -1.7479   -2.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173   -0.5693    0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736    0.1361    1.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3760   -0.7177    0.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5524   -0.0458    0.6126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8825    1.2524   -3.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4560    1.0673   -4.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3118    2.0064   -2.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1609   -0.5472   -2.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5141   -0.9289   -2.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1329   -1.8385   -0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7280   -1.4027   -1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2481   -2.5618    0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484   -2.3264    2.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5088   -2.2174    2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5080   -1.0067    3.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3066    1.1658    0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997    1.0243    3.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1901    2.3605    2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4852    2.1560    0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2758    2.5431    2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932    0.1490    2.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1227    1.9129    1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6500   -1.0483    2.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3692    0.3562    2.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2368   -0.9560    0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    0.1761    1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1045    2.0795    0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4522    0.2334   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4048    1.6378   -2.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3549    1.9391   -0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9934    2.2800   -1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6602    2.8918   -1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6271    3.2139    0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6414   -0.7591   -0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8561    0.3871   -1.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2510    0.0436   -1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286   -3.7350   -0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713   -2.9955   -1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0678   -2.3995    0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951   -1.8408   -3.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1907   -0.7932   -2.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676   -2.5578   -3.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5224   -1.5055    1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1033    1.1016    2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4053   -0.3687    2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6906   -1.6939    1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2360   -0.2706    1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 15 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 22 26  1  0
  8 27  1  0
 27 28  1  0
 28 29  1  0
 28  4  1  0
 26  6  1  0
 26 11  1  0
 19 12  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  7 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 17 53  1  0
 17 54  1  0
 17 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 24 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 28 71  1  0
 29 72  1  0
M  END

  Mrv1652309112116082D          

 29 32  0  0  0  0            999 V2000
    8.0466   -1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5148   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7026   -0.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705   -1.5571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663   -1.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860   -2.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0784   -1.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 14 22  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  0  0  0  0
  4 27  1  0  0  0  0
 27 28  1  0  0  0  0
  6 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254737

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC1CC2(C)C(CCC3C4CCC(C(C)=O)C4(C)CC(C23)N(C)C)CC1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H43NO3/c1-7-29-22-14-24(3)16(12-21(22)28)8-9-17-19-11-10-18(15(2)27)25(19,4)13-20(23(17)24)26(5)6/h16-23,28H,7-14H2,1-6H3

> <INCHI_KEY>
NCGLTZSBTFVVAW-UHFFFAOYSA-N

> <FORMULA>
C25H43NO3

> <MOLECULAR_WEIGHT>
405.623

> <EXACT_MASS>
405.324294249

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
48.72311332156899

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[17-(dimethylamino)-4-ethoxy-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]ethan-1-one

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
3.311950522666665

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.402332968574637

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.190137897936921

> <JCHEM_PKA_STRONGEST_BASIC>
9.942764062772918

> <JCHEM_POLAR_SURFACE_AREA>
49.769999999999996

> <JCHEM_REFRACTIVITY>
117.08729999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[17-(dimethylamino)-4-ethoxy-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254737
     RDKit          3D
Minaxolone
 72 75  0  0  0  0  0  0  0  0999 V2000
   -3.9832    1.1190   -3.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1382   -0.1648   -2.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5818    0.0471   -1.2357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6074   -0.9841   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1880   -1.4571   -0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436   -0.7321    0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152   -1.5968    2.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2277    0.5160    1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5790    1.4303    2.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2574    1.8017    1.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5627    0.5303    1.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9695    0.9146    1.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0126   -0.0095    1.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1559   -0.0077    0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8235    1.1749    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5130    1.1921   -1.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0229    1.2271   -1.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945    1.1813   -2.3315 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3141    1.1482   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8510    2.4699   -0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8419    0.0415   -0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4949   -0.5205   -0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5697   -1.8640   -1.2286 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5027   -2.7368   -0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6720   -1.7479   -2.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173   -0.5693    0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736    0.1361    1.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3760   -0.7177    0.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5524   -0.0458    0.6126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8825    1.2524   -3.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4560    1.0673   -4.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3118    2.0064   -2.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1609   -0.5472   -2.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5141   -0.9289   -2.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1329   -1.8385   -0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7280   -1.4027   -1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2481   -2.5618    0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484   -2.3264    2.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5088   -2.2174    2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5080   -1.0067    3.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3066    1.1658    0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997    1.0243    3.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1901    2.3605    2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4852    2.1560    0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2758    2.5431    2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932    0.1490    2.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1227    1.9129    1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6500   -1.0483    2.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3692    0.3562    2.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2368   -0.9560    0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    0.1761    1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1045    2.0795    0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4522    0.2334   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4048    1.6378   -2.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3549    1.9391   -0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9934    2.2800   -1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6602    2.8918   -1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6271    3.2139    0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6414   -0.7591   -0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8561    0.3871   -1.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2510    0.0436   -1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286   -3.7350   -0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713   -2.9955   -1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0678   -2.3995    0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951   -1.8408   -3.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1907   -0.7932   -2.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676   -2.5578   -3.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5224   -1.5055    1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1033    1.1016    2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4053   -0.3687    2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6906   -1.6939    1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2360   -0.2706    1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 15 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 22 26  1  0
  8 27  1  0
 27 28  1  0
 28 29  1  0
 28  4  1  0
 26  6  1  0
 26 11  1  0
 19 12  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  7 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 17 53  1  0
 17 54  1  0
 17 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 24 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 28 71  1  0
 29 72  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      15.020  -2.491   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.028  -1.314   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      12.512  -1.585   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.558  -2.907   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.452  -1.269   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       7.964  -2.398   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       7.441  -3.846   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.480  -2.127   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   27                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11   29                                             
CONECT    7    6    8   26                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10    6   12                                                  
CONECT   12   11   13   23                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   18   22                                             
CONECT   15   14   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   14   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   14                                                            
CONECT   23   12   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26    7   27                                                       
CONECT   27   26    4   28                                                  
CONECT   28   27                                                            
CONECT   29    6                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0254737
HETATM    1  C1  UNL     1      -3.983   1.119  -3.259  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.138  -0.165  -2.446  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.582   0.047  -1.236  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.607  -0.984  -0.333  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.188  -1.457  -0.101  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.444  -0.732   0.978  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.615  -1.597   2.249  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.228   0.516   1.269  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.579   1.430   2.287  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.257   1.802   1.644  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.563   0.530   1.661  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.970   0.915   1.423  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.013  -0.010   1.949  1.00  0.00           C  
HETATM   14  C13 UNL     1       4.156  -0.008   0.943  1.00  0.00           C  
HETATM   15  C14 UNL     1       3.824   1.175   0.056  1.00  0.00           C  
HETATM   16  C15 UNL     1       4.513   1.192  -1.229  1.00  0.00           C  
HETATM   17  C16 UNL     1       6.023   1.227  -1.242  1.00  0.00           C  
HETATM   18  O2  UNL     1       3.995   1.181  -2.331  1.00  0.00           O  
HETATM   19  C17 UNL     1       2.314   1.148  -0.019  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.851   2.470  -0.547  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.842   0.041  -0.852  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.495  -0.521  -0.622  1.00  0.00           C  
HETATM   23  N1  UNL     1       0.570  -1.864  -1.229  1.00  0.00           N  
HETATM   24  C21 UNL     1       1.503  -2.737  -0.638  1.00  0.00           C  
HETATM   25  C22 UNL     1       0.672  -1.748  -2.663  1.00  0.00           C  
HETATM   26  C23 UNL     1       0.017  -0.569   0.789  1.00  0.00           C  
HETATM   27  C24 UNL     1      -3.574   0.136   1.831  1.00  0.00           C  
HETATM   28  C25 UNL     1      -4.376  -0.718   0.913  1.00  0.00           C  
HETATM   29  O3  UNL     1      -5.552  -0.046   0.613  1.00  0.00           O  
HETATM   30  H1  UNL     1      -2.882   1.252  -3.418  1.00  0.00           H  
HETATM   31  H2  UNL     1      -4.456   1.067  -4.237  1.00  0.00           H  
HETATM   32  H3  UNL     1      -4.312   2.006  -2.685  1.00  0.00           H  
HETATM   33  H4  UNL     1      -5.161  -0.547  -2.468  1.00  0.00           H  
HETATM   34  H5  UNL     1      -3.514  -0.929  -2.997  1.00  0.00           H  
HETATM   35  H6  UNL     1      -4.133  -1.838  -0.858  1.00  0.00           H  
HETATM   36  H7  UNL     1      -1.728  -1.403  -1.103  1.00  0.00           H  
HETATM   37  H8  UNL     1      -2.248  -2.562   0.129  1.00  0.00           H  
HETATM   38  H9  UNL     1      -0.748  -2.326   2.265  1.00  0.00           H  
HETATM   39  H10 UNL     1      -2.509  -2.217   2.196  1.00  0.00           H  
HETATM   40  H11 UNL     1      -1.508  -1.007   3.160  1.00  0.00           H  
HETATM   41  H12 UNL     1      -2.307   1.166   0.352  1.00  0.00           H  
HETATM   42  H13 UNL     1      -1.500   1.024   3.283  1.00  0.00           H  
HETATM   43  H14 UNL     1      -2.190   2.360   2.293  1.00  0.00           H  
HETATM   44  H15 UNL     1      -0.485   2.156   0.632  1.00  0.00           H  
HETATM   45  H16 UNL     1       0.276   2.543   2.237  1.00  0.00           H  
HETATM   46  H17 UNL     1       0.493   0.149   2.724  1.00  0.00           H  
HETATM   47  H18 UNL     1       2.123   1.913   1.935  1.00  0.00           H  
HETATM   48  H19 UNL     1       2.650  -1.048   2.098  1.00  0.00           H  
HETATM   49  H20 UNL     1       3.369   0.356   2.943  1.00  0.00           H  
HETATM   50  H21 UNL     1       4.237  -0.956   0.410  1.00  0.00           H  
HETATM   51  H22 UNL     1       5.087   0.176   1.510  1.00  0.00           H  
HETATM   52  H23 UNL     1       4.104   2.079   0.634  1.00  0.00           H  
HETATM   53  H24 UNL     1       6.452   0.233  -1.037  1.00  0.00           H  
HETATM   54  H25 UNL     1       6.405   1.638  -2.192  1.00  0.00           H  
HETATM   55  H26 UNL     1       6.355   1.939  -0.445  1.00  0.00           H  
HETATM   56  H27 UNL     1       0.993   2.280  -1.255  1.00  0.00           H  
HETATM   57  H28 UNL     1       2.660   2.892  -1.192  1.00  0.00           H  
HETATM   58  H29 UNL     1       1.627   3.214   0.215  1.00  0.00           H  
HETATM   59  H30 UNL     1       2.641  -0.759  -0.842  1.00  0.00           H  
HETATM   60  H31 UNL     1       1.856   0.387  -1.931  1.00  0.00           H  
HETATM   61  H32 UNL     1      -0.251   0.044  -1.222  1.00  0.00           H  
HETATM   62  H33 UNL     1       1.029  -3.735  -0.408  1.00  0.00           H  
HETATM   63  H34 UNL     1       2.271  -2.995  -1.427  1.00  0.00           H  
HETATM   64  H35 UNL     1       2.068  -2.399   0.223  1.00  0.00           H  
HETATM   65  H36 UNL     1       1.695  -1.841  -3.048  1.00  0.00           H  
HETATM   66  H37 UNL     1       0.191  -0.793  -2.959  1.00  0.00           H  
HETATM   67  H38 UNL     1       0.068  -2.558  -3.151  1.00  0.00           H  
HETATM   68  H39 UNL     1       0.522  -1.505   1.198  1.00  0.00           H  
HETATM   69  H40 UNL     1      -4.103   1.102   2.084  1.00  0.00           H  
HETATM   70  H41 UNL     1      -3.405  -0.369   2.782  1.00  0.00           H  
HETATM   71  H42 UNL     1      -4.691  -1.694   1.354  1.00  0.00           H  
HETATM   72  H43 UNL     1      -6.236  -0.271   1.282  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   33   34
CONECT    3    4
CONECT    4    5   28   35
CONECT    5    6   36   37
CONECT    6    7    8   26
CONECT    7   38   39   40
CONECT    8    9   27   41
CONECT    9   10   42   43
CONECT   10   11   44   45
CONECT   11   12   26   46
CONECT   12   13   19   47
CONECT   13   14   48   49
CONECT   14   15   50   51
CONECT   15   16   19   52
CONECT   16   17   18   18
CONECT   17   53   54   55
CONECT   19   20   21
CONECT   20   56   57   58
CONECT   21   22   59   60
CONECT   22   23   26   61
CONECT   23   24   25
CONECT   24   62   63   64
CONECT   25   65   66   67
CONECT   26   68
CONECT   27   28   69   70
CONECT   28   29   71
CONECT   29   72
END

HMDB0254737
     RDKit          3D
Minaxolone
 72 75  0  0  0  0  0  0  0  0999 V2000
   -3.9832    1.1190   -3.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1382   -0.1648   -2.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5818    0.0471   -1.2357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6074   -0.9841   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1880   -1.4571   -0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436   -0.7321    0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152   -1.5968    2.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2277    0.5160    1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5790    1.4303    2.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2574    1.8017    1.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5627    0.5303    1.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9695    0.9146    1.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0126   -0.0095    1.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1559   -0.0077    0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8235    1.1749    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5130    1.1921   -1.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0229    1.2271   -1.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945    1.1813   -2.3315 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3141    1.1482   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8510    2.4699   -0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8419    0.0415   -0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4949   -0.5205   -0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5697   -1.8640   -1.2286 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5027   -2.7368   -0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6720   -1.7479   -2.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173   -0.5693    0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736    0.1361    1.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3760   -0.7177    0.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5524   -0.0458    0.6126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8825    1.2524   -3.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4560    1.0673   -4.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3118    2.0064   -2.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1609   -0.5472   -2.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5141   -0.9289   -2.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1329   -1.8385   -0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7280   -1.4027   -1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2481   -2.5618    0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484   -2.3264    2.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5088   -2.2174    2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5080   -1.0067    3.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3066    1.1658    0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997    1.0243    3.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1901    2.3605    2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4852    2.1560    0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2758    2.5431    2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932    0.1490    2.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1227    1.9129    1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6500   -1.0483    2.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3692    0.3562    2.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2368   -0.9560    0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    0.1761    1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1045    2.0795    0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4522    0.2334   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4048    1.6378   -2.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3549    1.9391   -0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9934    2.2800   -1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6602    2.8918   -1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6271    3.2139    0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6414   -0.7591   -0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8561    0.3871   -1.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2510    0.0436   -1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286   -3.7350   -0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713   -2.9955   -1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0678   -2.3995    0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951   -1.8408   -3.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1907   -0.7932   -2.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676   -2.5578   -3.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5224   -1.5055    1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1033    1.1016    2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4053   -0.3687    2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6906   -1.6939    1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2360   -0.2706    1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 15 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 22 26  1  0
  8 27  1  0
 27 28  1  0
 28 29  1  0
 28  4  1  0
 26  6  1  0
 26 11  1  0
 19 12  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  7 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 17 53  1  0
 17 54  1  0
 17 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 24 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 28 71  1  0
 29 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₄₃NO₃

Average Molecular Weight

405.623

Monoisotopic Molecular Weight

405.324294249

IUPAC Name

1-[17-(dimethylamino)-4-ethoxy-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]ethan-1-one

Traditional Name

1-[17-(dimethylamino)-4-ethoxy-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]ethanone

CAS Registry Number

Not Available

SMILES

CCOC1CC2(C)C(CCC3C4CCC(C(C)=O)C4(C)CC(C23)N(C)C)CC1O

InChI Identifier

InChI=1S/C25H43NO3/c1-7-29-22-14-24(3)16(12-21(22)28)8-9-17-19-11-10-18(15(2)27)25(19,4)13-20(23(17)24)26(5)6/h16-23,28H,7-14H2,1-6H3

InChI Key

NCGLTZSBTFVVAW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Pregnane steroids

Direct Parent

Gluco/mineralocorticoids, progestogins and derivatives

Alternative Parents

Substituents

Progestogin-skeleton
20-oxosteroid
Oxosteroid
Hydroxysteroid
3-hydroxysteroid
Cyclic alcohol
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Ketone
Ether
Dialkyl ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.78	ALOGPS
logP	3.31	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	14.19	ChemAxon
pKa (Strongest Basic)	9.94	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.77 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	117.09 m³·mol⁻¹	ChemAxon
Polarizability	48.72 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	239.912	30932474
DeepCCS	[M+Na]+	215.58	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Minaxolone	CCOC1CC2(C)C(CCC3C4CCC(C(C)=O)C4(C)CC(C23)N(C)C)CC1O	2548.3	Standard polar	33892256
Minaxolone	CCOC1CC2(C)C(CCC3C4CCC(C(C)=O)C4(C)CC(C23)N(C)C)CC1O	2882.8	Standard non polar	33892256
Minaxolone	CCOC1CC2(C)C(CCC3C4CCC(C(C)=O)C4(C)CC(C23)N(C)C)CC1O	3034.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Minaxolone,2TMS,isomer #1	CCOC1CC2(C)C(CCC3C4CCC(=C(C)O[Si](C)(C)C)C4(C)CC(N(C)C)C32)CC1O[Si](C)(C)C	2976.3	Semi standard non polar	33892256
Minaxolone,2TMS,isomer #1	CCOC1CC2(C)C(CCC3C4CCC(=C(C)O[Si](C)(C)C)C4(C)CC(N(C)C)C32)CC1O[Si](C)(C)C	3098.7	Standard non polar	33892256
Minaxolone,2TMS,isomer #1	CCOC1CC2(C)C(CCC3C4CCC(=C(C)O[Si](C)(C)C)C4(C)CC(N(C)C)C32)CC1O[Si](C)(C)C	3407.2	Standard polar	33892256
Minaxolone,2TMS,isomer #2	C=C(O[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)C(OCC)CC4(C)C3C(N(C)C)CC12C	2941.5	Semi standard non polar	33892256
Minaxolone,2TMS,isomer #2	C=C(O[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)C(OCC)CC4(C)C3C(N(C)C)CC12C	3078.2	Standard non polar	33892256
Minaxolone,2TMS,isomer #2	C=C(O[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)C(OCC)CC4(C)C3C(N(C)C)CC12C	3472.2	Standard polar	33892256
Minaxolone,2TBDMS,isomer #1	CCOC1CC2(C)C(CCC3C4CCC(=C(C)O[Si](C)(C)C(C)(C)C)C4(C)CC(N(C)C)C32)CC1O[Si](C)(C)C(C)(C)C	3432.0	Semi standard non polar	33892256
Minaxolone,2TBDMS,isomer #1	CCOC1CC2(C)C(CCC3C4CCC(=C(C)O[Si](C)(C)C(C)(C)C)C4(C)CC(N(C)C)C32)CC1O[Si](C)(C)C(C)(C)C	3607.1	Standard non polar	33892256
Minaxolone,2TBDMS,isomer #1	CCOC1CC2(C)C(CCC3C4CCC(=C(C)O[Si](C)(C)C(C)(C)C)C4(C)CC(N(C)C)C32)CC1O[Si](C)(C)C(C)(C)C	3641.3	Standard polar	33892256
Minaxolone,2TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)C(OCC)CC4(C)C3C(N(C)C)CC12C	3414.2	Semi standard non polar	33892256
Minaxolone,2TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)C(OCC)CC4(C)C3C(N(C)C)CC12C	3576.9	Standard non polar	33892256
Minaxolone,2TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)C(OCC)CC4(C)C3C(N(C)C)CC12C	3680.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Minaxolone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0il3-0009000000-46f290ae7e4dba1ac11d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Minaxolone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Minaxolone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Minaxolone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Minaxolone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Minaxolone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Minaxolone GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Minaxolone GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Minaxolone 10V, Positive-QTOF	splash10-0a4u-0009400000-ba2770abbb4be1c868c8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Minaxolone 20V, Positive-QTOF	splash10-0006-0109000000-ee1fbec39f045d7e2991	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Minaxolone 40V, Positive-QTOF	splash10-000m-9188000000-952a756bdeff27c10eb3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Minaxolone 10V, Negative-QTOF	splash10-0udi-0001900000-36f14df0480951ad31ee	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Minaxolone 20V, Negative-QTOF	splash10-0udi-0004900000-843f46016a1cbe061fc7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Minaxolone 40V, Negative-QTOF	splash10-0wc0-0009200000-d70f5e82a6b3ed916979	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

10764687

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Minaxolone

METLIN ID

Not Available

PubChem Compound

22027017

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 Minaxolone (HMDB0254737)

MOL for HMDB0254737 (Minaxolone)

3D MOL for HMDB0254737 (Minaxolone)

3D SDF for HMDB0254737 (Minaxolone)

3D-SDF for HMDB0254737 (Minaxolone)

PDB for HMDB0254737 (Minaxolone)

3D PDB for HMDB0254737 (Minaxolone)

SMILES for HMDB0254737 (Minaxolone)

INCHI for HMDB0254737 (Minaxolone)

Structure for HMDB0254737 (Minaxolone)

3D Structure for HMDB0254737 (Minaxolone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra