MiMeDB: Showing metabocard for ergosta-5,7,24(28)-trien-3beta-ol (MMDBc0033048)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:32:28 UTC

Update Date

2022-08-31 22:21:11 UTC

Metabolite ID

MMDBc0033048

Metabolite Identification

Common Name

ergosta-5,7,24(28)-trien-3beta-ol

Description

5-Dehydroepisterol belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. Thus, 5-dehydroepisterol is considered to be a sterol lipid molecule. 5-Dehydroepisterol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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


  Mrv1652309042000332D          

 32 35  0  0  0  0            999 V2000
   -3.8980    3.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6219    3.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6219    2.6970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8980    2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1924    2.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4778    2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537    2.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537    3.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4778    3.9249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1924    3.5309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4778    4.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537    5.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482    4.7405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0482    3.9249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2600    3.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071    4.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600    4.9879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0482    5.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1924    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600    5.8401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0206    6.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4637    6.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693    5.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8840    6.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    5.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    5.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3044    6.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8657    7.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482    3.1003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4778    3.1003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4545    5.4002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2880    2.3576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0  0  0  0
 17 13  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  1  0  0  0
  8 14  1  0  0  0  0
 15 14  1  0  0  0  0
 14 29  1  6  0  0  0
 11  9  1  0  0  0  0
 10  9  1  0  0  0  0
  8  9  1  0  0  0  0
  9 30  1  6  0  0  0
  7  8  2  0  0  0  0
  5 10  1  0  0  0  0
 10 19  1  1  0  0  0
  1 10  1  0  0  0  0
 16 17  1  0  0  0  0
 20 17  1  0  0  0  0
 17 31  1  6  0  0  0
 11 12  1  0  0  0  0
 16 15  1  0  0  0  0
  6  7  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  2  0  0  0  0
 22 20  1  0  0  0  0
 20 21  1  6  0  0  0
  2  1  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
  3  4  1  0  0  0  0
 25 24  1  0  0  0  0
 28 24  2  0  0  0  0
  3  2  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
  3 32  1  1  0  0  0
M  END

HMDB0006848
     RDKit          3D
5-Dehydroepisterol
 73 76  0  0  0  0  0  0  0  0999 V2000
    5.9937   -0.1020   -1.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6338    0.3945   -0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2264    0.6849   -0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7811   -0.0993    0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3392    0.1902    1.2147 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2511    1.6731    1.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020   -0.1047    0.0754 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5234   -1.5685   -0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1506   -2.0152   -0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5959   -0.7239   -0.8390 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0642   -0.8838   -0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837   -2.0472   -0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0167   -2.2704   -0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7682   -1.2588   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2215   -1.5116   -0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9385   -0.5319   -1.1837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0632   -0.0502   -0.5136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0844    0.5576   -1.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1325    1.1465   -0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2487    0.0760   -0.1028 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4819    0.2505    1.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8123    0.3232   -0.3594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1839    1.0668    0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6867    1.2449    0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0579   -0.0809    0.4592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3287   -0.9922    1.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6781    0.6842    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6460    2.1651    0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0705    0.3469   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2841   -0.3370   -2.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0288   -0.2977   -2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0570    1.7497   -0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6019    0.3188   -1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9616   -1.1804    0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4064    0.2414    1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0889   -0.3761    2.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7640    2.2668    0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2758    2.1157    1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7655    1.8729    2.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5306    0.5510   -0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1630   -1.5931   -1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8916   -2.2196    0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1676   -2.5799   -1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3033   -2.7120   -0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2774   -0.1145   -1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9515   -2.9216   -1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4299   -3.2693   -0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5205   -1.3603    0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4801   -2.5486   -0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3482   -1.1023   -2.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7943   -0.7286   -0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5247    0.2536   -2.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7651    1.3861   -2.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6583    1.7413    0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4576    1.8292   -1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2199    1.2732    1.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5836    0.1667    1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9910   -0.5563    1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7626    1.0759   -1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121    2.0824    0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3251    0.5877    1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570    1.7141    1.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4326    1.8782   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4071   -0.3719    2.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2772   -1.5486    1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4986   -1.7039    1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4508    0.0935    1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2026    2.3620    1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0131    2.7189   -0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6564    2.5896    0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1280   -0.7193   -0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8166    0.6212    0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2989    0.9337   -1.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
  2 27  1  0
 27 28  1  0
 27 29  1  0
 25  7  1  0
 25 10  1  0
 22 11  1  0
 20 14  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  1
  6 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  6
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  6
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 13 47  1  0
 15 48  1  0
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 17 51  1  0
 18 52  1  0
 18 53  1  0
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 21 56  1  0
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 21 58  1  0
 22 59  1  6
 23 60  1  0
 23 61  1  0
 24 62  1  0
 24 63  1  0
 26 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
M  END


  Mrv1652309042000332D          

 32 35  0  0  0  0            999 V2000
   -3.8980    3.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6219    3.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6219    2.6970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8980    2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1924    2.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4778    2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537    2.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537    3.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4778    3.9249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1924    3.5309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4778    4.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537    5.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482    4.7405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0482    3.9249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2600    3.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071    4.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600    4.9879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0482    5.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1924    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600    5.8401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0206    6.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4637    6.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693    5.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8840    6.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    5.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    5.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3044    6.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8657    7.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482    3.1003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4778    3.1003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4545    5.4002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2880    2.3576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0  0  0  0
 17 13  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  1  0  0  0
  8 14  1  0  0  0  0
 15 14  1  0  0  0  0
 14 29  1  6  0  0  0
 11  9  1  0  0  0  0
 10  9  1  0  0  0  0
  8  9  1  0  0  0  0
  9 30  1  6  0  0  0
  7  8  2  0  0  0  0
  5 10  1  0  0  0  0
 10 19  1  1  0  0  0
  1 10  1  0  0  0  0
 16 17  1  0  0  0  0
 20 17  1  0  0  0  0
 17 31  1  6  0  0  0
 11 12  1  0  0  0  0
 16 15  1  0  0  0  0
  6  7  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  2  0  0  0  0
 22 20  1  0  0  0  0
 20 21  1  6  0  0  0
  2  1  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
  3  4  1  0  0  0  0
 25 24  1  0  0  0  0
 28 24  2  0  0  0  0
  3  2  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
  3 32  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033048

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9-10,18,20,22,24-26,29H,3,7-8,11-17H2,1-2,4-6H3/t20-,22+,24-,25+,26+,27+,28-/m1/s1

> <INCHI_KEY>
ZEPNVCGPJXYABB-LOIOQLKMSA-N

> <FORMULA>
C28H44O

> <MOLECULAR_WEIGHT>
396.6484

> <EXACT_MASS>
396.33921603

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
50.70033144092925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,9-dien-5-ol

> <ALOGPS_LOGP>
7.64

> <JCHEM_LOGP>
6.646682834666668

> <ALOGPS_LOGS>
-5.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.270805421445605

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3681497086596925

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
125.79259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.03e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,9-dien-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0006848
     RDKit          3D
5-Dehydroepisterol
 73 76  0  0  0  0  0  0  0  0999 V2000
    5.9937   -0.1020   -1.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6338    0.3945   -0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2264    0.6849   -0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7811   -0.0993    0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3392    0.1902    1.2147 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2511    1.6731    1.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020   -0.1047    0.0754 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5234   -1.5685   -0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1506   -2.0152   -0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5959   -0.7239   -0.8390 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0642   -0.8838   -0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837   -2.0472   -0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0167   -2.2704   -0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7682   -1.2588   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2215   -1.5116   -0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9385   -0.5319   -1.1837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0632   -0.0502   -0.5136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0844    0.5576   -1.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1325    1.1465   -0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2487    0.0760   -0.1028 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4819    0.2505    1.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8123    0.3232   -0.3594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1839    1.0668    0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6867    1.2449    0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0579   -0.0809    0.4592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3287   -0.9922    1.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6781    0.6842    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6460    2.1651    0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0705    0.3469   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2841   -0.3370   -2.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0288   -0.2977   -2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0570    1.7497   -0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6019    0.3188   -1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9616   -1.1804    0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4064    0.2414    1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0889   -0.3761    2.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7640    2.2668    0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2758    2.1157    1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7655    1.8729    2.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5306    0.5510   -0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1630   -1.5931   -1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8916   -2.2196    0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1676   -2.5799   -1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3033   -2.7120   -0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2774   -0.1145   -1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9515   -2.9216   -1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4299   -3.2693   -0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5205   -1.3603    0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4801   -2.5486   -0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3482   -1.1023   -2.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7943   -0.7286   -0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5247    0.2536   -2.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7651    1.3861   -2.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6583    1.7413    0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4576    1.8292   -1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2199    1.2732    1.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5836    0.1667    1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9910   -0.5563    1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7626    1.0759   -1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121    2.0824    0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3251    0.5877    1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570    1.7141    1.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4326    1.8782   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4071   -0.3719    2.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2772   -1.5486    1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4986   -1.7039    1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4508    0.0935    1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2026    2.3620    1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0131    2.7189   -0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6564    2.5896    0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1280   -0.7193   -0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8166    0.6212    0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2989    0.9337   -1.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
  2 27  1  0
 27 28  1  0
 27 29  1  0
 25  7  1  0
 25 10  1  0
 22 11  1  0
 20 14  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  1
  6 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  6
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  6
 12 46  1  0
 13 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  6
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 21 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  6
 23 60  1  0
 23 61  1  0
 24 62  1  0
 24 63  1  0
 26 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0      -7.276   7.326   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.628   6.591   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.628   5.034   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.276   4.265   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.959   5.034   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.625   4.265   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.274   5.034   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.274   6.591   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.625   7.326   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.959   6.591   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.625   8.849   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.274   9.636   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.957   8.849   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.957   7.326   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.485   6.865   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.387   8.079   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.485   9.311   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.957  10.423   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.959   8.096   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.485  10.902   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.905  11.863   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.866  11.705   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.183  10.953   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.517  11.757   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.851  11.004   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.851   9.448   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.168  11.808   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.483  13.296   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0      -1.957   5.787   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      -4.625   5.787   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.848  10.080   0.000  0.00  0.00           H+0
HETATM   32  O   UNK     0      -9.871   4.401   0.000  0.00  0.00           O+0
CONECT    1   10    2                                                       
CONECT    2    1    3                                                       
CONECT    3    4    2   32                                                  
CONECT    4    5    3                                                       
CONECT    5   10    4    6                                                  
CONECT    6    7    5                                                       
CONECT    7    8    6                                                       
CONECT    8   14    9    7                                                  
CONECT    9   11   10    8   30                                             
CONECT   10    9    5   19    1                                             
CONECT   11    9   12                                                       
CONECT   12   13   11                                                       
CONECT   13   14   17   12   18                                             
CONECT   14   13    8   15   29                                             
CONECT   15   14   16                                                       
CONECT   16   17   15                                                       
CONECT   17   13   16   20   31                                             
CONECT   18   13                                                            
CONECT   19   10                                                            
CONECT   20   17   22   21                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   24                                                            
CONECT   29   14                                                            
CONECT   30    9                                                            
CONECT   31   17                                                            
CONECT   32    3                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0006848
HETATM    1  C1  UNL     1       5.994  -0.102  -1.913  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.634   0.394  -0.741  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.226   0.685  -0.374  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.781  -0.099   0.828  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.339   0.190   1.215  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.251   1.673   1.532  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.402  -0.105   0.075  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.523  -1.568  -0.351  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.151  -2.015  -0.803  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.596  -0.724  -0.839  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.064  -0.884  -0.693  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.584  -2.047  -0.909  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.017  -2.270  -0.775  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.768  -1.259  -0.421  1.00  0.00           C  
HETATM   15  C15 UNL     1      -6.222  -1.512  -0.298  1.00  0.00           C  
HETATM   16  C16 UNL     1      -6.938  -0.532  -1.184  1.00  0.00           C  
HETATM   17  O1  UNL     1      -8.063  -0.050  -0.514  1.00  0.00           O  
HETATM   18  C17 UNL     1      -6.084   0.558  -1.739  1.00  0.00           C  
HETATM   19  C18 UNL     1      -5.132   1.146  -0.739  1.00  0.00           C  
HETATM   20  C19 UNL     1      -4.249   0.076  -0.103  1.00  0.00           C  
HETATM   21  C20 UNL     1      -4.482   0.251   1.415  1.00  0.00           C  
HETATM   22  C21 UNL     1      -2.812   0.323  -0.359  1.00  0.00           C  
HETATM   23  C22 UNL     1      -2.184   1.067   0.799  1.00  0.00           C  
HETATM   24  C23 UNL     1      -0.687   1.245   0.600  1.00  0.00           C  
HETATM   25  C24 UNL     1      -0.058  -0.081   0.459  1.00  0.00           C  
HETATM   26  C25 UNL     1      -0.329  -0.992   1.635  1.00  0.00           C  
HETATM   27  C26 UNL     1       6.678   0.684   0.273  1.00  0.00           C  
HETATM   28  C27 UNL     1       6.646   2.165   0.580  1.00  0.00           C  
HETATM   29  C28 UNL     1       8.071   0.347  -0.226  1.00  0.00           C  
HETATM   30  H1  UNL     1       5.284  -0.337  -2.702  1.00  0.00           H  
HETATM   31  H2  UNL     1       7.029  -0.298  -2.136  1.00  0.00           H  
HETATM   32  H3  UNL     1       4.057   1.750  -0.185  1.00  0.00           H  
HETATM   33  H4  UNL     1       3.602   0.319  -1.238  1.00  0.00           H  
HETATM   34  H5  UNL     1       3.962  -1.180   0.734  1.00  0.00           H  
HETATM   35  H6  UNL     1       4.406   0.241   1.694  1.00  0.00           H  
HETATM   36  H7  UNL     1       2.089  -0.376   2.098  1.00  0.00           H  
HETATM   37  H8  UNL     1       1.764   2.267   0.740  1.00  0.00           H  
HETATM   38  H9  UNL     1       3.276   2.116   1.637  1.00  0.00           H  
HETATM   39  H10 UNL     1       1.766   1.873   2.510  1.00  0.00           H  
HETATM   40  H11 UNL     1       1.531   0.551  -0.803  1.00  0.00           H  
HETATM   41  H12 UNL     1       2.163  -1.593  -1.272  1.00  0.00           H  
HETATM   42  H13 UNL     1       1.892  -2.220   0.438  1.00  0.00           H  
HETATM   43  H14 UNL     1       0.168  -2.580  -1.736  1.00  0.00           H  
HETATM   44  H15 UNL     1      -0.303  -2.712  -0.037  1.00  0.00           H  
HETATM   45  H16 UNL     1      -0.277  -0.114  -1.679  1.00  0.00           H  
HETATM   46  H17 UNL     1      -1.952  -2.922  -1.206  1.00  0.00           H  
HETATM   47  H18 UNL     1      -4.430  -3.269  -0.972  1.00  0.00           H  
HETATM   48  H19 UNL     1      -6.521  -1.360   0.773  1.00  0.00           H  
HETATM   49  H20 UNL     1      -6.480  -2.549  -0.621  1.00  0.00           H  
HETATM   50  H21 UNL     1      -7.348  -1.102  -2.059  1.00  0.00           H  
HETATM   51  H22 UNL     1      -8.794  -0.729  -0.575  1.00  0.00           H  
HETATM   52  H23 UNL     1      -5.525   0.254  -2.642  1.00  0.00           H  
HETATM   53  H24 UNL     1      -6.765   1.386  -2.055  1.00  0.00           H  
HETATM   54  H25 UNL     1      -5.658   1.741   0.009  1.00  0.00           H  
HETATM   55  H26 UNL     1      -4.458   1.829  -1.290  1.00  0.00           H  
HETATM   56  H27 UNL     1      -4.220   1.273   1.727  1.00  0.00           H  
HETATM   57  H28 UNL     1      -5.584   0.167   1.642  1.00  0.00           H  
HETATM   58  H29 UNL     1      -3.991  -0.556   1.990  1.00  0.00           H  
HETATM   59  H30 UNL     1      -2.763   1.076  -1.215  1.00  0.00           H  
HETATM   60  H31 UNL     1      -2.612   2.082   0.825  1.00  0.00           H  
HETATM   61  H32 UNL     1      -2.325   0.588   1.768  1.00  0.00           H  
HETATM   62  H33 UNL     1      -0.357   1.714   1.578  1.00  0.00           H  
HETATM   63  H34 UNL     1      -0.433   1.878  -0.249  1.00  0.00           H  
HETATM   64  H35 UNL     1      -0.407  -0.372   2.564  1.00  0.00           H  
HETATM   65  H36 UNL     1      -1.277  -1.549   1.546  1.00  0.00           H  
HETATM   66  H37 UNL     1       0.499  -1.704   1.829  1.00  0.00           H  
HETATM   67  H38 UNL     1       6.451   0.093   1.199  1.00  0.00           H  
HETATM   68  H39 UNL     1       6.203   2.362   1.596  1.00  0.00           H  
HETATM   69  H40 UNL     1       6.013   2.719  -0.167  1.00  0.00           H  
HETATM   70  H41 UNL     1       7.656   2.590   0.560  1.00  0.00           H  
HETATM   71  H42 UNL     1       8.128  -0.719  -0.476  1.00  0.00           H  
HETATM   72  H43 UNL     1       8.817   0.621   0.562  1.00  0.00           H  
HETATM   73  H44 UNL     1       8.299   0.934  -1.137  1.00  0.00           H  
CONECT    1    2    2   30   31
CONECT    2    3   27
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6    7   36
CONECT    6   37   38   39
CONECT    7    8   25   40
CONECT    8    9   41   42
CONECT    9   10   43   44
CONECT   10   11   25   45
CONECT   11   12   12   22
CONECT   12   13   46
CONECT   13   14   14   47
CONECT   14   15   20
CONECT   15   16   48   49
CONECT   16   17   18   50
CONECT   17   51
CONECT   18   19   52   53
CONECT   19   20   54   55
CONECT   20   21   22
CONECT   21   56   57   58
CONECT   22   23   59
CONECT   23   24   60   61
CONECT   24   25   62   63
CONECT   25   26
CONECT   26   64   65   66
CONECT   27   28   29   67
CONECT   28   68   69   70
CONECT   29   71   72   73
END

HMDB0006848
     RDKit          3D
5-Dehydroepisterol
 73 76  0  0  0  0  0  0  0  0999 V2000
    5.9937   -0.1020   -1.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6338    0.3945   -0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2264    0.6849   -0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7811   -0.0993    0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3392    0.1902    1.2147 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2511    1.6731    1.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020   -0.1047    0.0754 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5234   -1.5685   -0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1506   -2.0152   -0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5959   -0.7239   -0.8390 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0642   -0.8838   -0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837   -2.0472   -0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0167   -2.2704   -0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7682   -1.2588   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2215   -1.5116   -0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9385   -0.5319   -1.1837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0632   -0.0502   -0.5136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0844    0.5576   -1.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1325    1.1465   -0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2487    0.0760   -0.1028 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4819    0.2505    1.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8123    0.3232   -0.3594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1839    1.0668    0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6867    1.2449    0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0579   -0.0809    0.4592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3287   -0.9922    1.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6781    0.6842    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6460    2.1651    0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0705    0.3469   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2841   -0.3370   -2.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0288   -0.2977   -2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0570    1.7497   -0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6019    0.3188   -1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9616   -1.1804    0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4064    0.2414    1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0889   -0.3761    2.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7640    2.2668    0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2758    2.1157    1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7655    1.8729    2.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5306    0.5510   -0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1630   -1.5931   -1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8916   -2.2196    0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1676   -2.5799   -1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3033   -2.7120   -0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2774   -0.1145   -1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9515   -2.9216   -1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4299   -3.2693   -0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5205   -1.3603    0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4801   -2.5486   -0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3482   -1.1023   -2.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7943   -0.7286   -0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5247    0.2536   -2.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7651    1.3861   -2.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6583    1.7413    0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4576    1.8292   -1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2199    1.2732    1.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5836    0.1667    1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9910   -0.5563    1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7626    1.0759   -1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121    2.0824    0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3251    0.5877    1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570    1.7141    1.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4326    1.8782   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4071   -0.3719    2.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2772   -1.5486    1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4986   -1.7039    1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4508    0.0935    1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2026    2.3620    1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0131    2.7189   -0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6564    2.5896    0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1280   -0.7193   -0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8166    0.6212    0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2989    0.9337   -1.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
  2 27  1  0
 27 28  1  0
 27 29  1  0
 25  7  1  0
 25 10  1  0
 22 11  1  0
 20 14  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  1
  6 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  6
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  6
 12 46  1  0
 13 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  6
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 21 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  6
 23 60  1  0
 23 61  1  0
 24 62  1  0
 24 63  1  0
 26 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
M  END

Synonyms

Value	Source
Campesta-7,24(28)-dien-3beta-ol	HMDB
Ergosta-5,7,24(28)-trien-3beta-ol	HMDB
(3beta)-Ergosta-5,7,24(28)-trien-3-ol	HMDB
(3β)-Ergosta-5,7,24(28)-trien-3-ol	HMDB
5-Dehydroepisterol	HMDB
Campesta-7,24(28)-dien-3β-ol	HMDB
Ergosta-5,7,24(28)-trien-3β-ol	HMDB

Molecular Formula

C₂₈H₄₄O

Average Mass

396.6484

Monoisotopic Mass

396.33921603

IUPAC Name

(1S,2R,5S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,9-dien-5-ol

Traditional Name

(1S,2R,5S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,9-dien-5-ol

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=C)C(C)C

InChI Identifier

InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9-10,18,20,22,24-26,29H,3,7-8,11-17H2,1-2,4-6H3/t20-,22+,24-,25+,26+,27+,28-/m1/s1

InChI Key

ZEPNVCGPJXYABB-LOIOQLKMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergosterols and derivatives

Alternative Parents

Substituents

Ergosterol-skeleton
3-hydroxy-delta-5-steroid
3-hydroxy-delta-7-steroid
3-hydroxysteroid
Hydroxysteroid
3-beta-hydroxy-delta-5-steroid
3-beta-hydroxysteroid
Delta-7-steroid
Delta-5-steroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Alcohol
Organooxygen compound
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

3beta-sterol (CHEBI:52972 )
Ergosterols and C24-methyl derivatives (C15780 )
Ergosterols and C24-methyl derivatives (LMST01030135 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0006 g/L	ALOGPS
logP	7.64	ALOGPS
logP	6.65	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	18.27	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	125.79 m³·mol⁻¹	ChemAxon
Polarizability	50.7 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00lr-0019000000-ee2081ecc662ce2451e5	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0udi-2005900000-497de544ef5aa67f52be	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004j-0019000000-ec4a863acd6783c7db80	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0032-6159000000-2fa2d066e8ea1504f297	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-8094000000-e86c8d11fb643c8a6bd4	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0009000000-03506c1fb18d95fe82ba	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0009000000-d3d2383799c5587a29c9	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-2019000000-180b0828fbb1ad3d49d9	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0009000000-2f6aa9af0bd8878fb6c6	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0009000000-5bdbce66488e82a677b2	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-0009000000-a50b8185645974406a41	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0049000000-fe4bef6ae5a97acb7846	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pb9-8189000000-ffe3b459b5df4d02feab	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-067m-9420000000-439a46a2d0cd4b52d89b	2021-09-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-17	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191806	Lathosterol oxidase	Unknown	O75845	Homo sapiens
MMDBp0192195	7-dehydrocholesterol reductase	Enzyme	Q9UBM7	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	6	Human feces; Human saliva	Unknown

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0006848

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

5-Dehydroepisterol

METLIN ID

Not Available

PubChem Compound

10894570

PDB ID

Not Available

ChEBI ID

52972

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for ergosta-5,7,24(28)-trien-3beta-ol (MMDBc0033048)

MOL for #<Metabolite:0x00007fdb3c1dc8c8>

3D MOL for #<Metabolite:0x00007fdb3c1dc8c8>

3D SDF for #<Metabolite:0x00007fdb3c1dc8c8>

3D-SDF for #<Metabolite:0x00007fdb3c1dc8c8>

PDB for #<Metabolite:0x00007fdb3c1dc8c8>

3D PDB for #<Metabolite:0x00007fdb3c1dc8c8>

SMILES for #<Metabolite:0x00007fdb3c1dc8c8>

INCHI for #<Metabolite:0x00007fdb3c1dc8c8>

Structure for #<Metabolite:0x00007fdb3c1dc8c8>

3D Structure for #<Metabolite:0x00007fdb3c1dc8c8>