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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:35:01 UTC

Update Date

2022-03-07 02:52:26 UTC

HMDB ID

HMDB0030139

Secondary Accession Numbers

HMDB30139

Metabolite Identification

Common Name

22,23-Dihydroergosterol

Description

22,23-Dihydroergosterol, also known as ergosta-5,7-dien-3beta -ol or 5,7-ergostadienol, belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. 22,23-Dihydroergosterol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 05061305012D          

 29 32  0  0  0  0            999 V2000
    3.8779   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4502   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7872   -1.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3053   -2.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6364   -3.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8294   -4.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2509   -4.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0579   -4.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4012   -1.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9803   -2.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -1.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1733   -2.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6983   -2.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4502   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8913   -3.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9532   -2.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2774   -3.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1647   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4704   -3.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5323   -2.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3393   -2.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9184   -3.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7602   -1.9996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18 15  1  0  0  0  0
 19  3  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20  4  1  0  0  0  0
 20 16  1  0  0  0  0
 21  7  2  0  0  0  0
 21 17  1  0  0  0  0
 22 11  1  0  0  0  0
 22 17  1  0  0  0  0
 23  8  2  0  0  0  0
 24  9  1  0  0  0  0
 24 20  1  0  0  0  0
 25 10  1  0  0  0  0
 25 23  1  0  0  0  0
 26 12  1  0  0  0  0
 26 23  1  0  0  0  0
 27  5  1  0  0  0  0
 27 13  1  0  0  0  0
 27 21  1  0  0  0  0
 27 26  1  0  0  0  0
 28  6  1  0  0  0  0
 28 14  1  0  0  0  0
 28 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 22  1  0  0  0  0
M  END

HMDB0030139
     RDKit          3D
22,23-Dihydroergosterol
 75 78  0  0  0  0  0  0  0  0999 V2000
    7.6379   -1.3497   -0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3839   -0.4931   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6295    0.7793   -1.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0162   -0.1786    0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7742    0.6780    0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5418    0.9033    2.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272   -0.1274    0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104    0.6741    0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4902    1.8988   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2558   -0.2816    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2689   -0.9555   -1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1537   -1.5089   -1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7556   -1.3202    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333   -1.2293    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8895   -2.0839    0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3585   -2.0426    0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0307   -1.1448    0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4943   -1.1335    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1158    0.2148    0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3457    0.1284   -0.4636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2971    1.2548   -0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8297    1.1935   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3272   -0.1547   -0.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8754   -0.3317   -2.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8517   -0.2087   -0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2336    1.1595   -0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7426    1.1349   -0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1719    0.0623    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5431    0.3015    1.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0856   -1.2898   -1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3673   -2.3971   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223   -0.9508    0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5924   -1.1190   -1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7707    1.6552   -0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7336    1.0340   -1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5425    0.6747   -1.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8889    0.3013    1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8789   -1.1571    1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9408    1.6202    0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9930    0.0399    2.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9936    1.8532    2.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    1.0101    2.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485   -1.0716    0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564   -0.3289   -0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1965    0.9696    1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7160    2.1970   -0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4162    1.7887   -0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7238    2.8143    0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -1.1539    0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5524   -0.3222   -1.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9390   -1.8391   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276   -0.8555   -2.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1306   -2.5766   -1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604   -2.0540    0.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3397   -2.8404    1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8444   -2.7813    1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8490   -1.6528    1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8979   -1.7553   -0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3438    0.6060    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6171    1.0677   -0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6647    2.2663   -0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3951    1.2142   -1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3454    2.0554   -0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7110    1.1769    0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7705    0.6080   -2.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2667   -1.0980   -2.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9158   -0.7158   -2.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5996   -0.4943   -1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5212    1.7816   -1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692    1.5937    0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4458    2.1122    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3071    1.0651   -1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7789    1.3792    2.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4533   -0.2591    2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2574   -0.0107    2.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 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
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 10  1  0
 28 13  1  0
 25 14  1  0
 23 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 15 55  1  0
 16 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 24 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
M  END


  Mrv0541 05061305012D          

 29 32  0  0  0  0            999 V2000
    3.8779   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4502   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7872   -1.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3053   -2.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6364   -3.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8294   -4.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2509   -4.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0579   -4.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4012   -1.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9803   -2.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -1.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1733   -2.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6983   -2.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4502   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8913   -3.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9532   -2.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2774   -3.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1647   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4704   -3.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5323   -2.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3393   -2.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9184   -3.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7602   -1.9996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18 15  1  0  0  0  0
 19  3  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20  4  1  0  0  0  0
 20 16  1  0  0  0  0
 21  7  2  0  0  0  0
 21 17  1  0  0  0  0
 22 11  1  0  0  0  0
 22 17  1  0  0  0  0
 23  8  2  0  0  0  0
 24  9  1  0  0  0  0
 24 20  1  0  0  0  0
 25 10  1  0  0  0  0
 25 23  1  0  0  0  0
 26 12  1  0  0  0  0
 26 23  1  0  0  0  0
 27  5  1  0  0  0  0
 27 13  1  0  0  0  0
 27 21  1  0  0  0  0
 27 26  1  0  0  0  0
 28  6  1  0  0  0  0
 28 14  1  0  0  0  0
 28 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030139

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(C)CC(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O/c1-18(2)15-19(3)16-20(4)24-9-10-25-23-8-7-21-17-22(29)11-13-27(21,5)26(23)12-14-28(24,25)6/h7-8,18-20,22,24-26,29H,9-17H2,1-6H3

> <INCHI_KEY>
LATVVKIIEPSSHS-UHFFFAOYSA-N

> <FORMULA>
C28H46O

> <MOLECULAR_WEIGHT>
398.6642

> <EXACT_MASS>
398.354866094

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
49.60203053469097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(4,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,9-dien-5-ol

> <ALOGPS_LOGP>
7.53

> <JCHEM_LOGP>
6.994328645666667

> <ALOGPS_LOGS>
-6.56

> <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>
126.01509999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(4,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,9-dien-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0030139
     RDKit          3D
22,23-Dihydroergosterol
 75 78  0  0  0  0  0  0  0  0999 V2000
    7.6379   -1.3497   -0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3839   -0.4931   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6295    0.7793   -1.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0162   -0.1786    0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7742    0.6780    0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5418    0.9033    2.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272   -0.1274    0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104    0.6741    0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4902    1.8988   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2558   -0.2816    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2689   -0.9555   -1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1537   -1.5089   -1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7556   -1.3202    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333   -1.2293    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8895   -2.0839    0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3585   -2.0426    0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0307   -1.1448    0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4943   -1.1335    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1158    0.2148    0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3457    0.1284   -0.4636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2971    1.2548   -0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8297    1.1935   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3272   -0.1547   -0.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8754   -0.3317   -2.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8517   -0.2087   -0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2336    1.1595   -0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7426    1.1349   -0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1719    0.0623    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5431    0.3015    1.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0856   -1.2898   -1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3673   -2.3971   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223   -0.9508    0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5924   -1.1190   -1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7707    1.6552   -0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7336    1.0340   -1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5425    0.6747   -1.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8889    0.3013    1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8789   -1.1571    1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9408    1.6202    0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9930    0.0399    2.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9936    1.8532    2.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    1.0101    2.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485   -1.0716    0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564   -0.3289   -0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1965    0.9696    1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7160    2.1970   -0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4162    1.7887   -0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7238    2.8143    0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -1.1539    0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5524   -0.3222   -1.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9390   -1.8391   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276   -0.8555   -2.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1306   -2.5766   -1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604   -2.0540    0.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3397   -2.8404    1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8444   -2.7813    1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8490   -1.6528    1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8979   -1.7553   -0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3438    0.6060    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6171    1.0677   -0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6647    2.2663   -0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3951    1.2142   -1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3454    2.0554   -0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7110    1.1769    0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7705    0.6080   -2.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2667   -1.0980   -2.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9158   -0.7158   -2.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5996   -0.4943   -1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5212    1.7816   -1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692    1.5937    0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4458    2.1122    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3071    1.0651   -1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7789    1.3792    2.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4533   -0.2591    2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2574   -0.0107    2.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 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
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 10  1  0
 28 13  1  0
 25 14  1  0
 23 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 15 55  1  0
 16 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 24 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       7.239  -6.280   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.572  -3.970   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.240  -3.970   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.907  -3.970   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.136  -3.549   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.503  -4.623   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.721  -7.302   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.215  -7.623   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.402  -7.812   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.908  -8.132   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.149  -2.908   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.630  -3.869   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.643  -3.229   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.123  -4.189   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.906  -6.280   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.573  -6.280   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.703  -5.517   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.572  -5.510   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.240  -5.510   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.907  -5.510   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.197  -5.838   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.179  -4.053   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.184  -6.478   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.241  -6.280   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.678  -6.798   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.660  -5.013   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.167  -4.693   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.648  -5.654   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      25.686  -3.733   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7    8   21                                                       
CONECT    8    7   23                                                       
CONECT    9   10   24                                                       
CONECT   10    9   25                                                       
CONECT   11   13   22                                                       
CONECT   12   14   26                                                       
CONECT   13   11   27                                                       
CONECT   14   12   28                                                       
CONECT   15   18   19                                                       
CONECT   16   19   20                                                       
CONECT   17   21   22                                                       
CONECT   18    1    2   15                                                  
CONECT   19    3   15   16                                                  
CONECT   20    4   16   24                                                  
CONECT   21    7   17   27                                                  
CONECT   22   11   17   29                                                  
CONECT   23    8   25   26                                                  
CONECT   24    9   20   28                                                  
CONECT   25   10   23   28                                                  
CONECT   26   12   23   27                                                  
CONECT   27    5   13   21   26                                             
CONECT   28    6   14   24   25                                             
CONECT   29   22                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0030139
HETATM    1  C1  UNL     1       7.638  -1.350  -0.523  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.384  -0.493  -0.568  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.630   0.779  -1.311  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.016  -0.179   0.852  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.774   0.678   0.976  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.542   0.903   2.455  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.627  -0.127   0.420  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.310   0.674   0.508  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.490   1.899  -0.278  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.256  -0.282   0.203  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.269  -0.956  -1.135  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.154  -1.509  -1.319  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.756  -1.320   0.050  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.233  -1.229   0.058  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.889  -2.084   0.787  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.359  -2.043   0.838  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.031  -1.145   0.152  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.494  -1.134   0.225  1.00  0.00           C  
HETATM   19  C19 UNL     1      -7.116   0.215   0.191  1.00  0.00           C  
HETATM   20  O1  UNL     1      -8.346   0.128  -0.464  1.00  0.00           O  
HETATM   21  C20 UNL     1      -6.297   1.255  -0.510  1.00  0.00           C  
HETATM   22  C21 UNL     1      -4.830   1.193  -0.137  1.00  0.00           C  
HETATM   23  C22 UNL     1      -4.327  -0.155  -0.673  1.00  0.00           C  
HETATM   24  C23 UNL     1      -4.875  -0.332  -2.103  1.00  0.00           C  
HETATM   25  C24 UNL     1      -2.852  -0.209  -0.744  1.00  0.00           C  
HETATM   26  C25 UNL     1      -2.234   1.159  -0.532  1.00  0.00           C  
HETATM   27  C26 UNL     1      -0.743   1.135  -0.432  1.00  0.00           C  
HETATM   28  C27 UNL     1      -0.172   0.062   0.409  1.00  0.00           C  
HETATM   29  C28 UNL     1      -0.543   0.301   1.850  1.00  0.00           C  
HETATM   30  H1  UNL     1       8.086  -1.290  -1.538  1.00  0.00           H  
HETATM   31  H2  UNL     1       7.367  -2.397  -0.331  1.00  0.00           H  
HETATM   32  H3  UNL     1       8.322  -0.951   0.248  1.00  0.00           H  
HETATM   33  H4  UNL     1       5.592  -1.119  -1.039  1.00  0.00           H  
HETATM   34  H5  UNL     1       6.771   1.655  -0.615  1.00  0.00           H  
HETATM   35  H6  UNL     1       5.734   1.034  -1.918  1.00  0.00           H  
HETATM   36  H7  UNL     1       7.543   0.675  -1.915  1.00  0.00           H  
HETATM   37  H8  UNL     1       6.889   0.301   1.362  1.00  0.00           H  
HETATM   38  H9  UNL     1       5.879  -1.157   1.374  1.00  0.00           H  
HETATM   39  H10 UNL     1       4.941   1.620   0.419  1.00  0.00           H  
HETATM   40  H11 UNL     1       3.993   0.040   2.876  1.00  0.00           H  
HETATM   41  H12 UNL     1       3.994   1.853   2.592  1.00  0.00           H  
HETATM   42  H13 UNL     1       5.519   1.010   2.971  1.00  0.00           H  
HETATM   43  H14 UNL     1       3.548  -1.072   0.950  1.00  0.00           H  
HETATM   44  H15 UNL     1       3.756  -0.329  -0.656  1.00  0.00           H  
HETATM   45  H16 UNL     1       2.197   0.970   1.588  1.00  0.00           H  
HETATM   46  H17 UNL     1       1.716   2.197  -0.982  1.00  0.00           H  
HETATM   47  H18 UNL     1       3.416   1.789  -0.921  1.00  0.00           H  
HETATM   48  H19 UNL     1       2.724   2.814   0.322  1.00  0.00           H  
HETATM   49  H20 UNL     1       1.434  -1.154   0.933  1.00  0.00           H  
HETATM   50  H21 UNL     1       1.552  -0.322  -1.968  1.00  0.00           H  
HETATM   51  H22 UNL     1       1.939  -1.839  -1.146  1.00  0.00           H  
HETATM   52  H23 UNL     1      -0.628  -0.856  -2.047  1.00  0.00           H  
HETATM   53  H24 UNL     1      -0.131  -2.577  -1.624  1.00  0.00           H  
HETATM   54  H25 UNL     1      -0.360  -2.054   0.749  1.00  0.00           H  
HETATM   55  H26 UNL     1      -2.340  -2.840   1.368  1.00  0.00           H  
HETATM   56  H27 UNL     1      -4.844  -2.781   1.461  1.00  0.00           H  
HETATM   57  H28 UNL     1      -6.849  -1.653   1.156  1.00  0.00           H  
HETATM   58  H29 UNL     1      -6.898  -1.755  -0.617  1.00  0.00           H  
HETATM   59  H30 UNL     1      -7.344   0.606   1.218  1.00  0.00           H  
HETATM   60  H31 UNL     1      -8.617   1.068  -0.649  1.00  0.00           H  
HETATM   61  H32 UNL     1      -6.665   2.266  -0.205  1.00  0.00           H  
HETATM   62  H33 UNL     1      -6.395   1.214  -1.609  1.00  0.00           H  
HETATM   63  H34 UNL     1      -4.345   2.055  -0.584  1.00  0.00           H  
HETATM   64  H35 UNL     1      -4.711   1.177   0.948  1.00  0.00           H  
HETATM   65  H36 UNL     1      -4.770   0.608  -2.683  1.00  0.00           H  
HETATM   66  H37 UNL     1      -4.267  -1.098  -2.626  1.00  0.00           H  
HETATM   67  H38 UNL     1      -5.916  -0.716  -2.076  1.00  0.00           H  
HETATM   68  H39 UNL     1      -2.600  -0.494  -1.833  1.00  0.00           H  
HETATM   69  H40 UNL     1      -2.521   1.782  -1.387  1.00  0.00           H  
HETATM   70  H41 UNL     1      -2.669   1.594   0.378  1.00  0.00           H  
HETATM   71  H42 UNL     1      -0.446   2.112   0.001  1.00  0.00           H  
HETATM   72  H43 UNL     1      -0.307   1.065  -1.454  1.00  0.00           H  
HETATM   73  H44 UNL     1      -0.779   1.379   2.001  1.00  0.00           H  
HETATM   74  H45 UNL     1      -1.453  -0.259   2.156  1.00  0.00           H  
HETATM   75  H46 UNL     1       0.257  -0.011   2.547  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    4   33
CONECT    3   34   35   36
CONECT    4    5   37   38
CONECT    5    6    7   39
CONECT    6   40   41   42
CONECT    7    8   43   44
CONECT    8    9   10   45
CONECT    9   46   47   48
CONECT   10   11   28   49
CONECT   11   12   50   51
CONECT   12   13   52   53
CONECT   13   14   28   54
CONECT   14   15   15   25
CONECT   15   16   55
CONECT   16   17   17   56
CONECT   17   18   23
CONECT   18   19   57   58
CONECT   19   20   21   59
CONECT   20   60
CONECT   21   22   61   62
CONECT   22   23   63   64
CONECT   23   24   25
CONECT   24   65   66   67
CONECT   25   26   68
CONECT   26   27   69   70
CONECT   27   28   71   72
CONECT   28   29
CONECT   29   73   74   75
END

HMDB0030139
     RDKit          3D
22,23-Dihydroergosterol
 75 78  0  0  0  0  0  0  0  0999 V2000
    7.6379   -1.3497   -0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3839   -0.4931   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6295    0.7793   -1.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0162   -0.1786    0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7742    0.6780    0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5418    0.9033    2.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272   -0.1274    0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104    0.6741    0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4902    1.8988   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2558   -0.2816    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2689   -0.9555   -1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1537   -1.5089   -1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7556   -1.3202    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333   -1.2293    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8895   -2.0839    0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3585   -2.0426    0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0307   -1.1448    0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4943   -1.1335    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1158    0.2148    0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3457    0.1284   -0.4636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2971    1.2548   -0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8297    1.1935   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3272   -0.1547   -0.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8754   -0.3317   -2.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8517   -0.2087   -0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2336    1.1595   -0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7426    1.1349   -0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1719    0.0623    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5431    0.3015    1.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0856   -1.2898   -1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3673   -2.3971   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223   -0.9508    0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5924   -1.1190   -1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7707    1.6552   -0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7336    1.0340   -1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5425    0.6747   -1.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8889    0.3013    1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8789   -1.1571    1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9408    1.6202    0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9930    0.0399    2.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9936    1.8532    2.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    1.0101    2.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485   -1.0716    0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564   -0.3289   -0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1965    0.9696    1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7160    2.1970   -0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4162    1.7887   -0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7238    2.8143    0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -1.1539    0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5524   -0.3222   -1.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9390   -1.8391   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276   -0.8555   -2.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1306   -2.5766   -1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604   -2.0540    0.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3397   -2.8404    1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8444   -2.7813    1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8490   -1.6528    1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8979   -1.7553   -0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3438    0.6060    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6171    1.0677   -0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6647    2.2663   -0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3951    1.2142   -1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3454    2.0554   -0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7110    1.1769    0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7705    0.6080   -2.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2667   -1.0980   -2.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9158   -0.7158   -2.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5996   -0.4943   -1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5212    1.7816   -1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692    1.5937    0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4458    2.1122    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3071    1.0651   -1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7789    1.3792    2.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4533   -0.2591    2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2574   -0.0107    2.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 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
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 10  1  0
 28 13  1  0
 25 14  1  0
 23 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 15 55  1  0
 16 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 24 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
22,23-Dihydroergosterol, non-irradiated	HMDB
24-Methylcholesta-5,7-dien-3-beta -ol	HMDB
24-Methylcholesta-5,7-dien-3beta-ol	HMDB
24S-Methylcholesta-5,7-dien-3beta -ol	HMDB
5,7-Ergostadien-3beta -ol	HMDB
5,7-Ergostadienol	HMDB
Dihydroergosterol	HMDB
Ergosta-5,7-dien-3-ol	HMDB
Ergosta-5,7-dien-3beta -ol	HMDB
Ergosta-5,7-dien-3beta-ol	HMDB
Laquo deltaraquo 5,7-ergostadien-3beta -ol	HMDB
Laquo deltaraquo 5,7-ergostadienol	HMDB
Provitamin D4	HMDB
Provitamin D7	HMDB

Chemical Formula

C₂₈H₄₆O

Average Molecular Weight

398.6642

Monoisotopic Molecular Weight

398.354866094

IUPAC Name

14-(4,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,9-dien-5-ol

Traditional Name

14-(4,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,9-dien-5-ol

CAS Registry Number

516-79-0

SMILES

CC(C)CC(C)CC(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C28H46O/c1-18(2)15-19(3)16-20(4)24-9-10-25-23-8-7-21-17-22(29)11-13-27(21,5)26(23)12-14-28(24,25)6/h7-8,18-20,22,24-26,29H,9-17H2,1-6H3

InChI Key

LATVVKIIEPSSHS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholesterols and derivatives

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Health effect

Metabolic syndrome (HMDB: HMDB0030139)

Disposition

Biological location

Cytoplasm (HMDB: HMDB0030139)
Cell membrane (HMDB: HMDB0030139)

Biofluid or Excreta

Urine (HMDB: HMDB0030139)

Tissue substructure

Cellular substructure

Extracellular (HMDB: HMDB0030139)
Membrane (HMDB: HMDB0030139)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030139)

Source

Endogenous

Endogenous (HMDB: HMDB0030139)

Plant

Plant (HMDB: HMDB0030139)
Poaceae (HMDB: HMDB0030139)

Animal

Animal (HMDB: HMDB0030139)

Exogenous

Food

Food (HMDB: HMDB0030139)

Vegetable

Mushroom

Common mushroom (FooDB: FOOD00547)

Cereal and cereal product

Cereal

Common wheat (FooDB: FOOD00187)

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0030139)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0030139)

Cellular process

Cell signaling (HMDB: HMDB0030139)

Multicellular process

Inflammatory response (HMDB: HMDB0030139)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0030139)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0030139)

Molecular messenger

Signaling molecule (HMDB: HMDB0030139)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030139)

Emulsifier (HMDB: HMDB0030139)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	152 - 153 °C	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
Water Solubility	0.00011 g/L	ALOGPS
logP	7.53	ALOGPS
logP	6.99	ChemAxon
logS	-6.6	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	126.02 m³·mol⁻¹	ChemAxon
Polarizability	49.6 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	195.319	31661259
DarkChem	[M-H]-	195.307	31661259
DeepCCS	[M-2H]-	246.005	30932474
DeepCCS	[M+Na]+	221.565	30932474
AllCCS	[M+H]+	206.2	32859911
AllCCS	[M+H-H2O]+	204.0	32859911
AllCCS	[M+NH4]+	208.1	32859911
AllCCS	[M+Na]+	208.7	32859911
AllCCS	[M-H]-	205.2	32859911
AllCCS	[M+Na-2H]-	207.1	32859911
AllCCS	[M+HCOO]-	209.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
22,23-Dihydroergosterol	CC(C)CC(C)CC(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC12C	2993.5	Standard polar	33892256
22,23-Dihydroergosterol	CC(C)CC(C)CC(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC12C	3223.4	Standard non polar	33892256
22,23-Dihydroergosterol	CC(C)CC(C)CC(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC12C	3210.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
22,23-Dihydroergosterol,1TMS,isomer #1	CC(C)CC(C)CC(C)C1CCC2C3=CC=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC21C	3326.0	Semi standard non polar	33892256
22,23-Dihydroergosterol,1TBDMS,isomer #1	CC(C)CC(C)CC(C)C1CCC2C3=CC=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C	3562.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 22,23-Dihydroergosterol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00m0-2019000000-1f33178703796de63680	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 22,23-Dihydroergosterol GC-MS (1 TMS) - 70eV, Positive	splash10-0a4l-3004900000-c5e2c383aadaab972fe9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 22,23-Dihydroergosterol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 22,23-Dihydroergosterol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - 22,23-Dihydroergosterol 10V, Positive-QTOF	splash10-000t-1019000000-9852c7484441646fc93f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22,23-Dihydroergosterol 20V, Positive-QTOF	splash10-000t-6139000000-96f8323a070a208372f5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22,23-Dihydroergosterol 40V, Positive-QTOF	splash10-001r-8189000000-f62bf314d41b69f9f445	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22,23-Dihydroergosterol 10V, Negative-QTOF	splash10-0002-0009000000-c699df6ae366a7d50673	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22,23-Dihydroergosterol 20V, Negative-QTOF	splash10-0002-0009000000-8d78cf372923606b85db	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22,23-Dihydroergosterol 40V, Negative-QTOF	splash10-00lr-3019000000-25e365f914b74db94e06	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22,23-Dihydroergosterol 10V, Positive-QTOF	splash10-0002-0029000000-a84963972368cea9218e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22,23-Dihydroergosterol 20V, Positive-QTOF	splash10-0pba-8296000000-7be6d93d82fa73ee17a5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22,23-Dihydroergosterol 40V, Positive-QTOF	splash10-0a4l-9820000000-79989b482f5343c2aa68	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22,23-Dihydroergosterol 10V, Negative-QTOF	splash10-0002-0009000000-0ca06bc1a59e9690d939	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22,23-Dihydroergosterol 20V, Negative-QTOF	splash10-0002-0009000000-1e3548d588af0130a112	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22,23-Dihydroergosterol 40V, Negative-QTOF	splash10-0002-0009000000-9af31f6d00574cd670a9	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001944

KNApSAcK ID

C00023757

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750967

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Dietschy JM, Turley SD: Thematic review series: brain Lipids. Cholesterol metabolism in the central nervous system during early development and in the mature animal. J Lipid Res. 2004 Aug;45(8):1375-97. [PubMed:15254070 ]
O'Byrne SM, Blaner WS: Retinol and retinyl esters: biochemistry and physiology. J Lipid Res. 2013 Jul;54(7):1731-43. doi: 10.1194/jlr.R037648. Epub 2013 Apr 26. [PubMed:23625372 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
Linda T. Welson (2006). Triglycerides and Cholesterol Research. Nova Science Publishers Inc..

Showing metabocard for 22,23-Dihydroergosterol (HMDB0030139)

MOL for HMDB0030139 (22,23-Dihydroergosterol)

3D MOL for HMDB0030139 (22,23-Dihydroergosterol)

3D SDF for HMDB0030139 (22,23-Dihydroergosterol)

3D-SDF for HMDB0030139 (22,23-Dihydroergosterol)

PDB for HMDB0030139 (22,23-Dihydroergosterol)

3D PDB for HMDB0030139 (22,23-Dihydroergosterol)

SMILES for HMDB0030139 (22,23-Dihydroergosterol)

INCHI for HMDB0030139 (22,23-Dihydroergosterol)

Structure for HMDB0030139 (22,23-Dihydroergosterol)

3D Structure for HMDB0030139 (22,23-Dihydroergosterol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra