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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:08:47 UTC

Update Date

2022-03-07 02:55:55 UTC

HMDB ID

HMDB0038801

Secondary Accession Numbers

HMDB38801

Metabolite Identification

Common Name

Heliantriol B1

Description

Heliantriol B1 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Heliantriol B1.

Structure

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


  Mrv0541 01291302262D          

 34 38  0  0  0  0            999 V2000
   -2.4345   -6.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1490   -6.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1490   -7.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4345   -8.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -7.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -6.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0056   -6.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0056   -8.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2911   -7.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2911   -6.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2911   -5.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0056   -5.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   -6.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4234   -5.7124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1378   -5.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378   -6.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523   -6.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8523   -5.7124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8523   -4.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378   -4.4749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5668   -5.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668   -4.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345   -9.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1490   -8.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -6.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2911   -6.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   -7.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8634   -8.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668   -6.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523   -3.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   -4.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668   -6.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813   -5.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   -4.8874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 21  1  0  0  0  0
 15 18  1  0  0  0  0
 20 15  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  6 25  1  1  0  0  0
 10 26  1  1  0  0  0
 13 27  1  6  0  0  0
  3 28  1  1  0  0  0
 17 29  1  1  0  0  0
 19 30  2  0  0  0  0
 20 31  1  6  0  0  0
 18 32  1  1  0  0  0
 32 33  1  0  0  0  0
 14 34  1  1  0  0  0
M  END

HMDB0038801
     RDKit          3D
Heliantriol B1
 83 87  0  0  0  0  0  0  0  0999 V2000
    5.7832   -1.5223   -1.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1882   -0.8925   -1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8196    0.1916   -0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1153    0.5395    1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    0.8399    0.8725 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5569    2.3407    0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2248    2.6668   -0.6128 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1446    0.0807   -0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7650   -1.2256   -0.5854 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9569   -2.2302    0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6607    0.1881   -0.3589 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1329   -0.1443   -1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2901    0.4131   -1.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1197   -0.0903   -0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5751    0.1505   -0.8103 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9561    1.5284   -1.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0310   -0.7532   -1.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5240   -0.7274   -2.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3500   -0.9587   -0.9749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6109   -0.3599   -1.2142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7998   -0.3849    0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2866   -1.3322    1.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4427    0.9312    0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3156   -0.4068    0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8315    0.1988    1.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3685   -0.0943    1.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5209    0.2881    0.6908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3666    1.8054    0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8761   -0.3395    0.8079 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6806   -1.8286    0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5574   -0.0125    2.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8780    0.5970    2.1141 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8561    1.8444    2.8040 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7783   -1.2547   -2.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -2.3107   -2.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9103    1.0890   -0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8443   -0.1557    0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2975   -0.2139    1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6247    1.4652    1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5601    2.7560    0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1530    2.8161    1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100    3.3693   -1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4636    0.7286   -1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458   -1.6617   -1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2753   -3.1085    0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7043   -1.9657    1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9689   -2.7169    0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4834    1.3105   -0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820   -1.1938   -2.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7098    0.4356   -2.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2867    1.4850   -1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6552   -0.0331   -2.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0139   -1.2143   -0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880    1.7889   -2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8123    2.3259   -0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0246    1.5322   -1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301   -1.7926   -1.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6288   -0.3717   -2.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8481    0.1760   -2.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7233   -1.5806   -2.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5913   -2.0574   -0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2094   -0.4425   -0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3579   -0.7964    2.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3400   -1.5890    1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6898   -2.2441    1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7703    1.7596    0.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0874    1.2555   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1774    0.9110    1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0210   -1.5022    0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3822   -0.3017    2.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0170    1.2669    1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798   -1.1022    2.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1283    0.5741    2.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2794    2.2489    1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4515    2.0961    1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640    2.3398   -0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0522   -2.2505   -0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3271   -2.2095    0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869   -2.3084    1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6106   -0.9806    2.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8799    0.5917    2.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5889    0.0262    2.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5604    1.7092    3.7372 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  6
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  1  0
 32 33  1  0
  9  2  1  0
 29 11  1  0
 32  5  1  0
 27 14  1  0
 24 15  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  6
 10 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  1
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  1
 20 62  1  0
 22 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 28 74  1  0
 28 75  1  0
 28 76  1  0
 30 77  1  0
 30 78  1  0
 30 79  1  0
 31 80  1  0
 31 81  1  0
 32 82  1  1
 33 83  1  0
M  END


  Mrv0541 01291302262D          

 34 38  0  0  0  0            999 V2000
   -2.4345   -6.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1490   -6.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1490   -7.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4345   -8.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -7.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -6.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0056   -6.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0056   -8.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2911   -7.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2911   -6.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2911   -5.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0056   -5.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   -6.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4234   -5.7124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1378   -5.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378   -6.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523   -6.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8523   -5.7124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8523   -4.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378   -4.4749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5668   -5.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668   -4.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345   -9.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1490   -8.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -6.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2911   -6.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   -7.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8634   -8.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668   -6.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523   -3.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   -4.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668   -6.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813   -5.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   -4.8874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 21  1  0  0  0  0
 15 18  1  0  0  0  0
 20 15  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  6 25  1  1  0  0  0
 10 26  1  1  0  0  0
 13 27  1  6  0  0  0
  3 28  1  1  0  0  0
 17 29  1  1  0  0  0
 19 30  2  0  0  0  0
 20 31  1  6  0  0  0
 18 32  1  1  0  0  0
 32 33  1  0  0  0  0
 14 34  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0038801

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12CCC3[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H](O)[C@@]1(CO)CCC(=C)[C@@H](C)C21

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O3/c1-18-10-15-30(17-31)24(33)16-29(7)20(25(30)19(18)2)8-9-22-27(5)13-12-23(32)26(3,4)21(27)11-14-28(22,29)6/h19-25,31-33H,1,8-17H2,2-7H3/t19-,20-,21?,22?,23+,24+,25?,27+,28-,29-,30+/m1/s1

> <INCHI_KEY>
JLWXUZXYUMVXPU-GFNMRPMFSA-N

> <FORMULA>
C30H50O3

> <MOLECULAR_WEIGHT>
458.7162

> <EXACT_MASS>
458.375995466

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
56.00075101961171

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6aR,6bR,8S,8aS,12S,12bR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,12,14b-hexamethyl-11-methylidene-docosahydropicene-3,8-diol

> <ALOGPS_LOGP>
4.58

> <JCHEM_LOGP>
4.936464257333335

> <ALOGPS_LOGS>
-5.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.255685353882342

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.463340920868248

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351218351362689

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
134.1985

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6aR,6bR,8S,8aS,12S,12bR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,12,14b-hexamethyl-11-methylidene-hexadecahydropicene-3,8-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038801
     RDKit          3D
Heliantriol B1
 83 87  0  0  0  0  0  0  0  0999 V2000
    5.7832   -1.5223   -1.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1882   -0.8925   -1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8196    0.1916   -0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1153    0.5395    1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    0.8399    0.8725 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5569    2.3407    0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2248    2.6668   -0.6128 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1446    0.0807   -0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7650   -1.2256   -0.5854 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9569   -2.2302    0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6607    0.1881   -0.3589 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1329   -0.1443   -1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2901    0.4131   -1.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1197   -0.0903   -0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5751    0.1505   -0.8103 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9561    1.5284   -1.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0310   -0.7532   -1.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5240   -0.7274   -2.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3500   -0.9587   -0.9749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6109   -0.3599   -1.2142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7998   -0.3849    0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2866   -1.3322    1.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4427    0.9312    0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3156   -0.4068    0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8315    0.1988    1.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3685   -0.0943    1.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5209    0.2881    0.6908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3666    1.8054    0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8761   -0.3395    0.8079 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6806   -1.8286    0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5574   -0.0125    2.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8780    0.5970    2.1141 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8561    1.8444    2.8040 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7783   -1.2547   -2.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -2.3107   -2.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9103    1.0890   -0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8443   -0.1557    0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2975   -0.2139    1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6247    1.4652    1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5601    2.7560    0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1530    2.8161    1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100    3.3693   -1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4636    0.7286   -1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458   -1.6617   -1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2753   -3.1085    0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7043   -1.9657    1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9689   -2.7169    0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4834    1.3105   -0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820   -1.1938   -2.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7098    0.4356   -2.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2867    1.4850   -1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6552   -0.0331   -2.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0139   -1.2143   -0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880    1.7889   -2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8123    2.3259   -0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0246    1.5322   -1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301   -1.7926   -1.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6288   -0.3717   -2.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8481    0.1760   -2.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7233   -1.5806   -2.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5913   -2.0574   -0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2094   -0.4425   -0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3579   -0.7964    2.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3400   -1.5890    1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6898   -2.2441    1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7703    1.7596    0.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0874    1.2555   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1774    0.9110    1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0210   -1.5022    0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3822   -0.3017    2.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0170    1.2669    1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798   -1.1022    2.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1283    0.5741    2.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2794    2.2489    1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4515    2.0961    1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640    2.3398   -0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0522   -2.2505   -0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3271   -2.2095    0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869   -2.3084    1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6106   -0.9806    2.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8799    0.5917    2.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5889    0.0262    2.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5604    1.7092    3.7372 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  6
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  1  0
 32 33  1  0
  9  2  1  0
 29 11  1  0
 32  5  1  0
 27 14  1  0
 24 15  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  6
 10 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  1
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  1
 20 62  1  0
 22 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 28 74  1  0
 28 75  1  0
 28 76  1  0
 30 77  1  0
 30 78  1  0
 30 79  1  0
 31 80  1  0
 31 81  1  0
 32 82  1  1
 33 83  1  0
M  END

HEADER    PROTEIN                                 29-JAN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JAN-13         0                                  
HETATM    1  C   UNK     0      -4.544 -12.203   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.878 -12.973   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.878 -14.513   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.544 -15.283   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.211 -14.513   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.211 -12.973   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.877 -12.203   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.877 -15.283   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.543 -14.513   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.543 -12.973   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.543  -9.893   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.877 -10.663   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.790 -12.203   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.790 -10.663   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.124  -9.893   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.124 -12.973   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.458 -12.203   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.458 -10.663   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.458  -7.583   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.124  -8.353   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.791  -9.893   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.791  -8.353   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.544 -16.823   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.878 -16.053   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.211 -11.433   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.543 -11.433   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.790 -13.743   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -7.212 -15.283   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.791 -12.973   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.458  -6.043   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.790  -7.583   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.791 -11.433   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.125 -10.663   0.000  0.00  0.00           O+0
HETATM   34  H   UNK     0       0.790  -9.123   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   28                                                  
CONECT    4    3    5   23   24                                             
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5   25                                             
CONECT    7    6   10   12                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   13    7   26                                             
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   10   14   16   27                                             
CONECT   14   11   15   13   34                                             
CONECT   15   14   18   20                                                  
CONECT   16   13   17                                                       
CONECT   17   16   18   29                                                  
CONECT   18   17   21   15   32                                             
CONECT   19   20   22   30                                                  
CONECT   20   15   19   31                                                  
CONECT   21   18   22                                                       
CONECT   22   21   19                                                       
CONECT   23    4                                                            
CONECT   24    4                                                            
CONECT   25    6                                                            
CONECT   26   10                                                            
CONECT   27   13                                                            
CONECT   28    3                                                            
CONECT   29   17                                                            
CONECT   30   19                                                            
CONECT   31   20                                                            
CONECT   32   18   33                                                       
CONECT   33   32                                                            
CONECT   34   14                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0038801
HETATM    1  C1  UNL     1       5.783  -1.522  -1.992  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.188  -0.893  -1.015  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.820   0.192  -0.235  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.115   0.539   1.029  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.634   0.840   0.873  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.557   2.341   0.542  1.00  0.00           C  
HETATM    7  O1  UNL     1       4.225   2.667  -0.613  1.00  0.00           O  
HETATM    8  C7  UNL     1       3.145   0.081  -0.301  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.765  -1.226  -0.585  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.957  -2.230   0.453  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.661   0.188  -0.359  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.133  -0.144  -1.697  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.290   0.413  -1.772  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.120  -0.090  -0.621  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.575   0.151  -0.810  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.956   1.528  -1.201  1.00  0.00           C  
HETATM   17  C16 UNL     1      -3.031  -0.753  -1.971  1.00  0.00           C  
HETATM   18  C17 UNL     1      -4.524  -0.727  -2.174  1.00  0.00           C  
HETATM   19  C18 UNL     1      -5.350  -0.959  -0.975  1.00  0.00           C  
HETATM   20  O2  UNL     1      -6.611  -0.360  -1.214  1.00  0.00           O  
HETATM   21  C19 UNL     1      -4.800  -0.385   0.300  1.00  0.00           C  
HETATM   22  C20 UNL     1      -5.287  -1.332   1.416  1.00  0.00           C  
HETATM   23  C21 UNL     1      -5.443   0.931   0.562  1.00  0.00           C  
HETATM   24  C22 UNL     1      -3.316  -0.407   0.377  1.00  0.00           C  
HETATM   25  C23 UNL     1      -2.831   0.199   1.637  1.00  0.00           C  
HETATM   26  C24 UNL     1      -1.369  -0.094   1.880  1.00  0.00           C  
HETATM   27  C25 UNL     1      -0.521   0.288   0.691  1.00  0.00           C  
HETATM   28  C26 UNL     1      -0.367   1.805   0.832  1.00  0.00           C  
HETATM   29  C27 UNL     1       0.876  -0.340   0.808  1.00  0.00           C  
HETATM   30  C28 UNL     1       0.681  -1.829   0.663  1.00  0.00           C  
HETATM   31  C29 UNL     1       1.557  -0.013   2.092  1.00  0.00           C  
HETATM   32  C30 UNL     1       2.878   0.597   2.114  1.00  0.00           C  
HETATM   33  O3  UNL     1       2.856   1.844   2.804  1.00  0.00           O  
HETATM   34  H1  UNL     1       6.778  -1.255  -2.255  1.00  0.00           H  
HETATM   35  H2  UNL     1       5.250  -2.311  -2.519  1.00  0.00           H  
HETATM   36  H3  UNL     1       5.910   1.089  -0.869  1.00  0.00           H  
HETATM   37  H4  UNL     1       6.844  -0.156   0.060  1.00  0.00           H  
HETATM   38  H5  UNL     1       5.298  -0.214   1.849  1.00  0.00           H  
HETATM   39  H6  UNL     1       5.625   1.465   1.425  1.00  0.00           H  
HETATM   40  H7  UNL     1       2.560   2.756   0.635  1.00  0.00           H  
HETATM   41  H8  UNL     1       4.153   2.816   1.380  1.00  0.00           H  
HETATM   42  H9  UNL     1       3.710   3.369  -1.082  1.00  0.00           H  
HETATM   43  H10 UNL     1       3.464   0.729  -1.193  1.00  0.00           H  
HETATM   44  H11 UNL     1       3.246  -1.662  -1.469  1.00  0.00           H  
HETATM   45  H12 UNL     1       3.275  -3.109   0.227  1.00  0.00           H  
HETATM   46  H13 UNL     1       3.704  -1.966   1.487  1.00  0.00           H  
HETATM   47  H14 UNL     1       4.969  -2.717   0.510  1.00  0.00           H  
HETATM   48  H15 UNL     1       1.483   1.310  -0.296  1.00  0.00           H  
HETATM   49  H16 UNL     1       1.182  -1.194  -2.001  1.00  0.00           H  
HETATM   50  H17 UNL     1       1.710   0.436  -2.449  1.00  0.00           H  
HETATM   51  H18 UNL     1      -0.287   1.485  -1.931  1.00  0.00           H  
HETATM   52  H19 UNL     1      -0.655  -0.033  -2.744  1.00  0.00           H  
HETATM   53  H20 UNL     1      -1.014  -1.214  -0.723  1.00  0.00           H  
HETATM   54  H21 UNL     1      -2.388   1.789  -2.117  1.00  0.00           H  
HETATM   55  H22 UNL     1      -2.812   2.326  -0.486  1.00  0.00           H  
HETATM   56  H23 UNL     1      -4.025   1.532  -1.497  1.00  0.00           H  
HETATM   57  H24 UNL     1      -2.730  -1.793  -1.765  1.00  0.00           H  
HETATM   58  H25 UNL     1      -2.629  -0.372  -2.952  1.00  0.00           H  
HETATM   59  H26 UNL     1      -4.848   0.176  -2.772  1.00  0.00           H  
HETATM   60  H27 UNL     1      -4.723  -1.581  -2.891  1.00  0.00           H  
HETATM   61  H28 UNL     1      -5.591  -2.057  -0.869  1.00  0.00           H  
HETATM   62  H29 UNL     1      -7.209  -0.442  -0.456  1.00  0.00           H  
HETATM   63  H30 UNL     1      -5.358  -0.796   2.383  1.00  0.00           H  
HETATM   64  H31 UNL     1      -6.340  -1.589   1.140  1.00  0.00           H  
HETATM   65  H32 UNL     1      -4.690  -2.244   1.440  1.00  0.00           H  
HETATM   66  H33 UNL     1      -4.770   1.760   0.773  1.00  0.00           H  
HETATM   67  H34 UNL     1      -6.087   1.256  -0.308  1.00  0.00           H  
HETATM   68  H35 UNL     1      -6.177   0.911   1.423  1.00  0.00           H  
HETATM   69  H36 UNL     1      -3.021  -1.502   0.413  1.00  0.00           H  
HETATM   70  H37 UNL     1      -3.382  -0.302   2.488  1.00  0.00           H  
HETATM   71  H38 UNL     1      -3.017   1.267   1.752  1.00  0.00           H  
HETATM   72  H39 UNL     1      -1.280  -1.102   2.247  1.00  0.00           H  
HETATM   73  H40 UNL     1      -1.128   0.574   2.763  1.00  0.00           H  
HETATM   74  H41 UNL     1      -1.279   2.249   1.337  1.00  0.00           H  
HETATM   75  H42 UNL     1       0.451   2.096   1.495  1.00  0.00           H  
HETATM   76  H43 UNL     1      -0.264   2.340  -0.102  1.00  0.00           H  
HETATM   77  H44 UNL     1       1.052  -2.251  -0.262  1.00  0.00           H  
HETATM   78  H45 UNL     1      -0.327  -2.210   0.859  1.00  0.00           H  
HETATM   79  H46 UNL     1       1.287  -2.308   1.492  1.00  0.00           H  
HETATM   80  H47 UNL     1       1.611  -0.981   2.688  1.00  0.00           H  
HETATM   81  H48 UNL     1       0.880   0.592   2.765  1.00  0.00           H  
HETATM   82  H49 UNL     1       3.589   0.026   2.801  1.00  0.00           H  
HETATM   83  H50 UNL     1       2.560   1.709   3.737  1.00  0.00           H  
CONECT    1    2    2   34   35
CONECT    2    3    9
CONECT    3    4   36   37
CONECT    4    5   38   39
CONECT    5    6    8   32
CONECT    6    7   40   41
CONECT    7   42
CONECT    8    9   11   43
CONECT    9   10   44
CONECT   10   45   46   47
CONECT   11   12   29   48
CONECT   12   13   49   50
CONECT   13   14   51   52
CONECT   14   15   27   53
CONECT   15   16   17   24
CONECT   16   54   55   56
CONECT   17   18   57   58
CONECT   18   19   59   60
CONECT   19   20   21   61
CONECT   20   62
CONECT   21   22   23   24
CONECT   22   63   64   65
CONECT   23   66   67   68
CONECT   24   25   69
CONECT   25   26   70   71
CONECT   26   27   72   73
CONECT   27   28   29
CONECT   28   74   75   76
CONECT   29   30   31
CONECT   30   77   78   79
CONECT   31   32   80   81
CONECT   32   33   82
CONECT   33   83
END

HMDB0038801
     RDKit          3D
Heliantriol B1
 83 87  0  0  0  0  0  0  0  0999 V2000
    5.7832   -1.5223   -1.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1882   -0.8925   -1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8196    0.1916   -0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1153    0.5395    1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    0.8399    0.8725 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5569    2.3407    0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2248    2.6668   -0.6128 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1446    0.0807   -0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7650   -1.2256   -0.5854 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9569   -2.2302    0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6607    0.1881   -0.3589 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1329   -0.1443   -1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2901    0.4131   -1.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1197   -0.0903   -0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5751    0.1505   -0.8103 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9561    1.5284   -1.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0310   -0.7532   -1.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5240   -0.7274   -2.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3500   -0.9587   -0.9749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6109   -0.3599   -1.2142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7998   -0.3849    0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2866   -1.3322    1.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4427    0.9312    0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3156   -0.4068    0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8315    0.1988    1.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3685   -0.0943    1.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5209    0.2881    0.6908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3666    1.8054    0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8761   -0.3395    0.8079 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6806   -1.8286    0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5574   -0.0125    2.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8780    0.5970    2.1141 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8561    1.8444    2.8040 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7783   -1.2547   -2.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -2.3107   -2.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9103    1.0890   -0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8443   -0.1557    0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2975   -0.2139    1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6247    1.4652    1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5601    2.7560    0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1530    2.8161    1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100    3.3693   -1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4636    0.7286   -1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458   -1.6617   -1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2753   -3.1085    0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7043   -1.9657    1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9689   -2.7169    0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4834    1.3105   -0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820   -1.1938   -2.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7098    0.4356   -2.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2867    1.4850   -1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6552   -0.0331   -2.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0139   -1.2143   -0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880    1.7889   -2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8123    2.3259   -0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0246    1.5322   -1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301   -1.7926   -1.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6288   -0.3717   -2.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8481    0.1760   -2.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7233   -1.5806   -2.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5913   -2.0574   -0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2094   -0.4425   -0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3579   -0.7964    2.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3400   -1.5890    1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6898   -2.2441    1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7703    1.7596    0.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0874    1.2555   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1774    0.9110    1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0210   -1.5022    0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3822   -0.3017    2.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0170    1.2669    1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798   -1.1022    2.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1283    0.5741    2.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2794    2.2489    1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4515    2.0961    1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640    2.3398   -0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0522   -2.2505   -0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3271   -2.2095    0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869   -2.3084    1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6106   -0.9806    2.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8799    0.5917    2.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5889    0.0262    2.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5604    1.7092    3.7372 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  6
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  1  0
 32 33  1  0
  9  2  1  0
 29 11  1  0
 32  5  1  0
 27 14  1  0
 24 15  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  6
 10 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  1
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  1
 20 62  1  0
 22 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 28 74  1  0
 28 75  1  0
 28 76  1  0
 30 77  1  0
 30 78  1  0
 30 79  1  0
 31 80  1  0
 31 81  1  0
 32 82  1  1
 33 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₅₀O₃

Average Molecular Weight

458.7162

Monoisotopic Molecular Weight

458.375995466

IUPAC Name

(3S,6aR,6bR,8S,8aS,12S,12bR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,12,14b-hexamethyl-11-methylidene-docosahydropicene-3,8-diol

Traditional Name

(3S,6aR,6bR,8S,8aS,12S,12bR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,12,14b-hexamethyl-11-methylidene-hexadecahydropicene-3,8-diol

CAS Registry Number

74715-48-3

SMILES

[H][C@]12CCC3[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H](O)[C@@]1(CO)CCC(=C)[C@@H](C)C21

InChI Identifier

InChI=1S/C30H50O3/c1-18-10-15-30(17-31)24(33)16-29(7)20(25(30)19(18)2)8-9-22-27(5)13-12-23(32)26(3,4)21(27)11-14-28(22,29)6/h19-25,31-33H,1,8-17H2,2-7H3/t19-,20-,21?,22?,23+,24+,25?,27+,28-,29-,30+/m1/s1

InChI Key

JLWXUZXYUMVXPU-GFNMRPMFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
12-alpha-hydroxysteroid
Hydroxysteroid
12-hydroxysteroid
Steroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0038801)
Cell membrane (HMDB: HMDB0038801)

Cellular substructure

Extracellular (HMDB: HMDB0038801)
Membrane (HMDB: HMDB0038801)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038801)

Source

Endogenous

Endogenous (HMDB: HMDB0038801)

Animal

Animal (HMDB: HMDB0038801)

Exogenous

Food

Food (HMDB: HMDB0038801)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0038801)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0038801)

Cellular process

Cell signaling (HMDB: HMDB0038801)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0038801)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038801)

Nutrient

Nutrient (HMDB: HMDB0038801)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038801)

Emulsifier (HMDB: HMDB0038801)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	182 - 187 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0028 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0016 g/L	ALOGPS
logP	4.58	ALOGPS
logP	4.94	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	14.46	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	134.2 m³·mol⁻¹	ChemAxon
Polarizability	56 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	207.171	31661259
DarkChem	[M-H]-	199.254	31661259
DeepCCS	[M-2H]-	255.596	30932474
DeepCCS	[M+Na]+	230.029	30932474
AllCCS	[M+H]+	214.7	32859911
AllCCS	[M+H-H2O]+	213.1	32859911
AllCCS	[M+NH4]+	216.2	32859911
AllCCS	[M+Na]+	216.7	32859911
AllCCS	[M-H]-	208.5	32859911
AllCCS	[M+Na-2H]-	210.6	32859911
AllCCS	[M+HCOO]-	213.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Heliantriol B1	[H][C@]12CCC3[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H](O)[C@@]1(CO)CCC(=C)[C@@H](C)C21	2608.9	Standard polar	33892256
Heliantriol B1	[H][C@]12CCC3[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H](O)[C@@]1(CO)CCC(=C)[C@@H](C)C21	3649.7	Standard non polar	33892256
Heliantriol B1	[H][C@]12CCC3[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H](O)[C@@]1(CO)CCC(=C)[C@@H](C)C21	4018.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Heliantriol B1,1TMS,isomer #1	C=C1CC[C@@]2(CO)C([C@@H]1C)[C@H]1CCC3[C@@]4(C)CC[C@H](O[Si](C)(C)C)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@@H]2O	3757.7	Semi standard non polar	33892256
Heliantriol B1,1TMS,isomer #2	C=C1CC[C@@]2(CO)C([C@@H]1C)[C@H]1CCC3[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@@H]2O[Si](C)(C)C	3748.4	Semi standard non polar	33892256
Heliantriol B1,1TMS,isomer #3	C=C1CC[C@@]2(CO[Si](C)(C)C)C([C@@H]1C)[C@H]1CCC3[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@@H]2O	3745.2	Semi standard non polar	33892256
Heliantriol B1,2TMS,isomer #1	C=C1CC[C@@]2(CO[Si](C)(C)C)C([C@@H]1C)[C@H]1CCC3[C@@]4(C)CC[C@H](O[Si](C)(C)C)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@@H]2O	3669.7	Semi standard non polar	33892256
Heliantriol B1,2TMS,isomer #2	C=C1CC[C@@]2(CO)C([C@@H]1C)[C@H]1CCC3[C@@]4(C)CC[C@H](O[Si](C)(C)C)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@@H]2O[Si](C)(C)C	3664.6	Semi standard non polar	33892256
Heliantriol B1,2TMS,isomer #3	C=C1CC[C@@]2(CO[Si](C)(C)C)C([C@@H]1C)[C@H]1CCC3[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@@H]2O[Si](C)(C)C	3704.9	Semi standard non polar	33892256
Heliantriol B1,3TMS,isomer #1	C=C1CC[C@@]2(CO[Si](C)(C)C)C([C@@H]1C)[C@H]1CCC3[C@@]4(C)CC[C@H](O[Si](C)(C)C)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@@H]2O[Si](C)(C)C	3616.1	Semi standard non polar	33892256
Heliantriol B1,1TBDMS,isomer #1	C=C1CC[C@@]2(CO)C([C@@H]1C)[C@H]1CCC3[C@@]4(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@@H]2O	3986.0	Semi standard non polar	33892256
Heliantriol B1,1TBDMS,isomer #2	C=C1CC[C@@]2(CO)C([C@@H]1C)[C@H]1CCC3[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@@H]2O[Si](C)(C)C(C)(C)C	3977.3	Semi standard non polar	33892256
Heliantriol B1,1TBDMS,isomer #3	C=C1CC[C@@]2(CO[Si](C)(C)C(C)(C)C)C([C@@H]1C)[C@H]1CCC3[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@@H]2O	3997.0	Semi standard non polar	33892256
Heliantriol B1,2TBDMS,isomer #1	C=C1CC[C@@]2(CO[Si](C)(C)C(C)(C)C)C([C@@H]1C)[C@H]1CCC3[C@@]4(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@@H]2O	4131.9	Semi standard non polar	33892256
Heliantriol B1,2TBDMS,isomer #2	C=C1CC[C@@]2(CO)C([C@@H]1C)[C@H]1CCC3[C@@]4(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@@H]2O[Si](C)(C)C(C)(C)C	4101.1	Semi standard non polar	33892256
Heliantriol B1,2TBDMS,isomer #3	C=C1CC[C@@]2(CO[Si](C)(C)C(C)(C)C)C([C@@H]1C)[C@H]1CCC3[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@@H]2O[Si](C)(C)C(C)(C)C	4162.2	Semi standard non polar	33892256
Heliantriol B1,3TBDMS,isomer #1	C=C1CC[C@@]2(CO[Si](C)(C)C(C)(C)C)C([C@@H]1C)[C@H]1CCC3[C@@]4(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@@H]2O[Si](C)(C)C(C)(C)C	4254.7	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 - Heliantriol B1 GC-MS (Non-derivatized) - 70eV, Positive	splash10-00mo-0202900000-e55155d39dd77836eabd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heliantriol B1 GC-MS (3 TMS) - 70eV, Positive	splash10-0bt9-1010019000-f2c8d92fcfa60a620a2d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heliantriol B1 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heliantriol B1 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heliantriol B1 GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heliantriol B1 GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heliantriol B1 GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heliantriol B1 GC-MS ("Heliantriol B1,2TMS,#3" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - Heliantriol B1 10V, Positive-QTOF	splash10-006x-0000900000-4f835a30b83e68546875	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heliantriol B1 20V, Positive-QTOF	splash10-00dl-1001900000-57bbc01132612992498e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heliantriol B1 40V, Positive-QTOF	splash10-0g59-5084900000-2b4f7521bef1b8338656	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heliantriol B1 10V, Negative-QTOF	splash10-0a4i-0000900000-0a9f737380cf9fd27609	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heliantriol B1 20V, Negative-QTOF	splash10-0a4r-0000900000-975ee51474a2821af2fc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heliantriol B1 40V, Negative-QTOF	splash10-08i0-0000900000-369644777fbc640f6427	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heliantriol B1 10V, Negative-QTOF	splash10-0a4i-0000900000-2e8eabc98b7e3f409adf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heliantriol B1 20V, Negative-QTOF	splash10-0a4i-0000900000-6380dceb94af2ff6f6e4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heliantriol B1 40V, Negative-QTOF	splash10-0a6r-0000900000-5e615c495948d4c643fd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heliantriol B1 10V, Positive-QTOF	splash10-0a4i-0000900000-2a32170130d614484b92	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heliantriol B1 20V, Positive-QTOF	splash10-05n0-0934100000-26845ef9883be7a74d5f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heliantriol B1 40V, Positive-QTOF	splash10-007c-1941000000-b3d56cf97b4916e8a914	2021-09-23	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

FDB018226

KNApSAcK ID

Not Available

Chemspider ID

35014671

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752472

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1871491

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 ]
(). 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.

Showing metabocard for Heliantriol B1 (HMDB0038801)

MOL for HMDB0038801 (Heliantriol B1)

3D MOL for HMDB0038801 (Heliantriol B1)

3D SDF for HMDB0038801 (Heliantriol B1)

3D-SDF for HMDB0038801 (Heliantriol B1)

PDB for HMDB0038801 (Heliantriol B1)

3D PDB for HMDB0038801 (Heliantriol B1)

SMILES for HMDB0038801 (Heliantriol B1)

INCHI for HMDB0038801 (Heliantriol B1)

Structure for HMDB0038801 (Heliantriol B1)

3D Structure for HMDB0038801 (Heliantriol B1)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra