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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:37 UTC

Update Date

2022-03-07 02:52:44 UTC

HMDB ID

HMDB0030887

Secondary Accession Numbers

HMDB30887

Metabolite Identification

Common Name

Majoroside F3

Description

Majoroside F3 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Majoroside F3 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 02241210252D          

 56 61  0  0  0  0            999 V2000
   -2.1733   -2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1733   -3.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609   -3.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7487   -3.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7487   -2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609   -1.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0352   -3.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6772   -3.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6772   -2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0352   -1.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3867   -1.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3867   -0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6772   -0.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0352   -0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1664   -2.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6408   -1.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1664   -0.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8735   -4.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0485   -4.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898   -3.4226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7487   -1.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6772   -1.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6442    0.2764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1664    0.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1664    0.9433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8815    0.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5951    0.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3116    0.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0239    0.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3116    1.3557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7403    0.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0239   -0.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4499    0.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3867   -2.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1664    1.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8801    2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8801    3.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1664    3.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4513    3.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4513    2.1850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7377    3.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0227    3.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1664    4.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5937    3.4253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5951    1.7737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6048   -3.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5938   -2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3033   -1.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0239   -2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0239   -3.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3033   -3.4321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7403   -3.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7403   -4.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7389   -1.7739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3006   -0.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8746   -1.7821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 24  1  0  0  0  0
 20 46  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 33  1  0  0  0  0
 25 35  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 36 45  1  0  0  0  0
 37 38  1  0  0  0  0
 37 44  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 46 47  1  0  0  0  0
 46 51  1  0  0  0  0
 47 48  1  0  0  0  0
 47 56  1  0  0  0  0
 48 49  1  0  0  0  0
 48 55  1  0  0  0  0
 49 50  1  0  0  0  0
 49 54  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END

HMDB0030887
     RDKit          3D
Majoroside F3
128133  0  0  0  0  0  0  0  0999 V2000
   -7.1806   -0.7420   -2.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9848    0.7379   -2.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6552    1.0976   -4.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5153    1.0986   -2.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2939    2.4346   -2.9994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9315    0.6567   -1.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0255    1.4243   -0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4651    0.9443    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6639    2.0910    0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5735    0.6129    1.2225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4617    1.6073    1.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7627    1.2525    1.0220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1277   -0.0064    1.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6436   -0.1024    1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1107   -1.3598    1.5620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8908   -0.3492    2.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8035   -1.7582    2.9415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7011    0.2842    3.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8300    0.2213    4.8657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6275    1.7155    2.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5792    2.3772    3.5863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7175   -0.3277    0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2254   -0.7630    1.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8702   -1.4125    1.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8831   -1.6719   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9689   -2.7418   -0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351   -0.2965   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3398   -0.2677   -1.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9362    0.8023   -2.5847 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532   -0.1147   -2.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472   -1.0796   -1.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3671   -0.4724   -1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9365    0.1851   -2.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2615    0.6418   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186    1.2272    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7749    0.3206   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7273    0.6852    0.9248 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9543    1.0292    0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9217    0.2797    1.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1100    0.1750    0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1691   -0.2840    1.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4116   -0.4293    0.7507 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4228    1.5332   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8133    1.7110   -0.1104 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7869    2.6432    0.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3822    2.5942    1.8564 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2918    2.4963    0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9066    2.7412    1.9887 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3912   -1.1152    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6053   -2.0334    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0816   -1.2070    1.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3331   -1.5548   -0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6608   -2.8093   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3570   -2.4985    0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022   -2.0391   -0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1399   -3.3444   -1.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9226   -1.1848   -3.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4486   -0.9023   -1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1863   -1.2282   -2.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4787    1.2926   -1.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8399    2.1922   -4.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6558    0.6172   -4.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1017    0.6828   -4.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0275    0.4788   -3.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6872    2.6335   -3.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2824   -0.2917   -1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7493    2.3420   -1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3612    2.0433    2.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2763    3.0200    0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7680    2.2148    0.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2451    2.5900    1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6872   -0.8180    0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8862    0.1304    0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1379    0.6570    1.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9699   -1.5721    1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7797   -0.0919    3.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8952   -2.1888    2.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7879   -0.2685    3.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6100   -0.7190    5.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6137    2.1640    3.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7153    3.3532    3.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4637   -1.0514   -0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9566   -1.4443    2.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1683    0.1050    2.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361   -0.6348    1.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7628   -2.3372    2.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350   -2.6211   -1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7005   -2.7541    0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4581   -3.7345   -0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7995    0.4885   -0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651   -1.1755   -2.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3468    1.5915   -2.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1441   -0.1790   -3.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656    0.9598   -2.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4622   -1.7087   -2.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1961    0.2863   -3.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7559   -0.4643   -2.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3799    1.1602   -2.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947    0.4655    0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6967    1.4807   -0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5808    1.6216    1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8310    2.1517   -0.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3057    0.4162   -1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9786    0.9556   -0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0358   -0.6038   -0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8751   -1.2586    1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2445    0.4274    2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241210252D          

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M  END
> <DATABASE_ID>
HMDB0030887

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(O)\C=C\C(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C

> <INCHI_IDENTIFIER>
InChI=1S/C42H72O14/c1-20(2)22(45)10-16-42(8,56-37-35(52)33(50)31(48)25(19-44)54-37)21-9-14-41(7)29(21)23(46)17-27-39(5)13-12-28(38(3,4)26(39)11-15-40(27,41)6)55-36-34(51)32(49)30(47)24(18-43)53-36/h10,16,20-37,43-52H,9,11-15,17-19H2,1-8H3/b16-10+

> <INCHI_KEY>
QBGJMXNDMOZGPR-MHWRWJLKSA-N

> <FORMULA>
C42H72O14

> <MOLECULAR_WEIGHT>
801.0127

> <EXACT_MASS>
800.492207012

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
88.47578799212911

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(3E)-5-hydroxy-2-(16-hydroxy-2,6,6,10,11-pentamethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-6-methylhept-3-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
1.0369744613333325

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.430225066966617

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.90905984108861

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835440417778

> <JCHEM_POLAR_SURFACE_AREA>
239.21999999999994

> <JCHEM_REFRACTIVITY>
203.61360000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(3E)-5-hydroxy-2-(16-hydroxy-2,6,6,10,11-pentamethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-6-methylhept-3-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030887
     RDKit          3D
Majoroside F3
128133  0  0  0  0  0  0  0  0999 V2000
   -7.1806   -0.7420   -2.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9848    0.7379   -2.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6552    1.0976   -4.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5153    1.0986   -2.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2939    2.4346   -2.9994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9315    0.6567   -1.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0255    1.4243   -0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4651    0.9443    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6639    2.0910    0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5735    0.6129    1.2225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4617    1.6073    1.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7627    1.2525    1.0220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1277   -0.0064    1.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6436   -0.1024    1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1107   -1.3598    1.5620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8908   -0.3492    2.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8035   -1.7582    2.9415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7011    0.2842    3.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8300    0.2213    4.8657 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2254   -0.7630    1.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8702   -1.4125    1.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8831   -1.6719   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9689   -2.7418   -0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351   -0.2965   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3398   -0.2677   -1.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9362    0.8023   -2.5847 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532   -0.1147   -2.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472   -1.0796   -1.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3671   -0.4724   -1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9365    0.1851   -2.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2615    0.6418   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186    1.2272    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7749    0.3206   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.057  -4.079   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.057  -5.619   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.727  -6.389   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.398  -5.619   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.398  -4.079   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.727  -3.314   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.066  -6.389   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.264  -5.619   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.264  -4.079   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.066  -3.314   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.589  -3.314   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.589  -1.781   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.264  -1.024   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.066  -1.781   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.044  -3.784   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.929  -2.544   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.044  -1.319   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.497  -7.726   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.957  -7.726   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.394  -6.389   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.398  -2.538   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.264  -2.538   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.203   0.516   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.044   0.221   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.044   1.761   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.379   0.991   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.711   0.221   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.048   0.991   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.378   0.221   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.048   2.531   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.715   0.991   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.378  -1.319   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.706   0.991   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.589  -4.854   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.044   3.301   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.376   4.079   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.376   5.621   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.044   6.384   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.709   5.621   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.709   4.079   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.377   6.394   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.042   5.626   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.044   7.924   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       6.708   6.394   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       6.711   3.311   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -6.729  -5.619   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.708  -4.079   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -8.033  -3.293   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -9.378  -4.079   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -9.378  -5.619   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -8.033  -6.407   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -10.715  -6.384   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -10.715  -7.924   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -10.713  -3.311   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -8.028  -1.753   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -5.366  -3.327   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   20                                                  
CONECT    3    2    4   18   19                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   21                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   22                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   34                                             
CONECT   12   11   13   17                                                  
CONECT   13   12   14   23                                                  
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16   24                                                  
CONECT   18    3                                                            
CONECT   19    3                                                            
CONECT   20    2   46                                                       
CONECT   21    5                                                            
CONECT   22    9                                                            
CONECT   23   13                                                            
CONECT   24   17   25   26   33                                             
CONECT   25   24   35                                                       
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28   31   32                                                  
CONECT   30   28                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33   24                                                            
CONECT   34   11                                                            
CONECT   35   25   36   40                                                  
CONECT   36   35   37   45                                                  
CONECT   37   36   38   44                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40   41                                                  
CONECT   40   35   39                                                       
CONECT   41   39   42                                                       
CONECT   42   41                                                            
CONECT   43   38                                                            
CONECT   44   37                                                            
CONECT   45   36                                                            
CONECT   46   20   47   51                                                  
CONECT   47   46   48   56                                                  
CONECT   48   47   49   55                                                  
CONECT   49   48   50   54                                                  
CONECT   50   49   51   52                                                  
CONECT   51   46   50                                                       
CONECT   52   50   53                                                       
CONECT   53   52                                                            
CONECT   54   49                                                            
CONECT   55   48                                                            
CONECT   56   47                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

COMPND    HMDB0030887
HETATM    1  C1  UNL     1      -7.181  -0.742  -2.539  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.985   0.738  -2.779  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.655   1.098  -4.083  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.515   1.099  -2.783  1.00  0.00           C  
HETATM    5  O1  UNL     1      -5.294   2.435  -2.999  1.00  0.00           O  
HETATM    6  C5  UNL     1      -4.931   0.657  -1.476  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.026   1.424  -0.856  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.465   0.944   0.453  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.664   2.091   0.992  1.00  0.00           C  
HETATM   10  O2  UNL     1      -4.573   0.613   1.223  1.00  0.00           O  
HETATM   11  C9  UNL     1      -5.462   1.607   1.463  1.00  0.00           C  
HETATM   12  O3  UNL     1      -6.763   1.252   1.022  1.00  0.00           O  
HETATM   13  C10 UNL     1      -7.128  -0.006   1.418  1.00  0.00           C  
HETATM   14  C11 UNL     1      -8.644  -0.102   1.183  1.00  0.00           C  
HETATM   15  O4  UNL     1      -9.111  -1.360   1.562  1.00  0.00           O  
HETATM   16  C12 UNL     1      -6.891  -0.349   2.847  1.00  0.00           C  
HETATM   17  O5  UNL     1      -6.803  -1.758   2.942  1.00  0.00           O  
HETATM   18  C13 UNL     1      -5.701   0.284   3.481  1.00  0.00           C  
HETATM   19  O6  UNL     1      -5.830   0.221   4.866  1.00  0.00           O  
HETATM   20  C14 UNL     1      -5.627   1.716   2.980  1.00  0.00           C  
HETATM   21  O7  UNL     1      -4.579   2.377   3.586  1.00  0.00           O  
HETATM   22  C15 UNL     1      -2.718  -0.328   0.242  1.00  0.00           C  
HETATM   23  C16 UNL     1      -2.225  -0.763   1.636  1.00  0.00           C  
HETATM   24  C17 UNL     1      -0.870  -1.413   1.432  1.00  0.00           C  
HETATM   25  C18 UNL     1      -0.883  -1.672  -0.042  1.00  0.00           C  
HETATM   26  C19 UNL     1      -1.969  -2.742  -0.234  1.00  0.00           C  
HETATM   27  C20 UNL     1      -1.435  -0.297  -0.472  1.00  0.00           C  
HETATM   28  C21 UNL     1      -1.340  -0.268  -1.918  1.00  0.00           C  
HETATM   29  O8  UNL     1      -1.936   0.802  -2.585  1.00  0.00           O  
HETATM   30  C22 UNL     1       0.153  -0.115  -2.265  1.00  0.00           C  
HETATM   31  C23 UNL     1       1.047  -1.080  -1.592  1.00  0.00           C  
HETATM   32  C24 UNL     1       2.367  -0.472  -1.133  1.00  0.00           C  
HETATM   33  C25 UNL     1       2.937   0.185  -2.411  1.00  0.00           C  
HETATM   34  C26 UNL     1       2.262   0.642  -0.166  1.00  0.00           C  
HETATM   35  C27 UNL     1       3.619   1.227   0.109  1.00  0.00           C  
HETATM   36  C28 UNL     1       4.775   0.321  -0.058  1.00  0.00           C  
HETATM   37  O9  UNL     1       5.727   0.685   0.925  1.00  0.00           O  
HETATM   38  C29 UNL     1       6.954   1.029   0.370  1.00  0.00           C  
HETATM   39  O10 UNL     1       7.922   0.280   1.035  1.00  0.00           O  
HETATM   40  C30 UNL     1       9.110   0.175   0.335  1.00  0.00           C  
HETATM   41  C31 UNL     1      10.169  -0.284   1.322  1.00  0.00           C  
HETATM   42  O11 UNL     1      11.412  -0.429   0.751  1.00  0.00           O  
HETATM   43  C32 UNL     1       9.423   1.533  -0.230  1.00  0.00           C  
HETATM   44  O12 UNL     1      10.813   1.711  -0.110  1.00  0.00           O  
HETATM   45  C33 UNL     1       8.787   2.643   0.584  1.00  0.00           C  
HETATM   46  O13 UNL     1       9.382   2.594   1.856  1.00  0.00           O  
HETATM   47  C34 UNL     1       7.292   2.496   0.676  1.00  0.00           C  
HETATM   48  O14 UNL     1       6.907   2.741   1.989  1.00  0.00           O  
HETATM   49  C35 UNL     1       4.391  -1.115   0.229  1.00  0.00           C  
HETATM   50  C36 UNL     1       5.605  -2.033   0.003  1.00  0.00           C  
HETATM   51  C37 UNL     1       4.082  -1.207   1.686  1.00  0.00           C  
HETATM   52  C38 UNL     1       3.333  -1.555  -0.717  1.00  0.00           C  
HETATM   53  C39 UNL     1       2.661  -2.809  -0.215  1.00  0.00           C  
HETATM   54  C40 UNL     1       1.357  -2.498   0.444  1.00  0.00           C  
HETATM   55  C41 UNL     1       0.402  -2.039  -0.663  1.00  0.00           C  
HETATM   56  C42 UNL     1       0.140  -3.344  -1.455  1.00  0.00           C  
HETATM   57  H1  UNL     1      -7.923  -1.185  -3.259  1.00  0.00           H  
HETATM   58  H2  UNL     1      -7.449  -0.902  -1.494  1.00  0.00           H  
HETATM   59  H3  UNL     1      -6.186  -1.228  -2.711  1.00  0.00           H  
HETATM   60  H4  UNL     1      -7.479   1.293  -1.975  1.00  0.00           H  
HETATM   61  H5  UNL     1      -7.840   2.192  -4.178  1.00  0.00           H  
HETATM   62  H6  UNL     1      -8.656   0.617  -4.085  1.00  0.00           H  
HETATM   63  H7  UNL     1      -7.102   0.683  -4.955  1.00  0.00           H  
HETATM   64  H8  UNL     1      -5.028   0.479  -3.561  1.00  0.00           H  
HETATM   65  H9  UNL     1      -4.687   2.634  -3.756  1.00  0.00           H  
HETATM   66  H10 UNL     1      -5.282  -0.292  -1.087  1.00  0.00           H  
HETATM   67  H11 UNL     1      -3.749   2.342  -1.312  1.00  0.00           H  
HETATM   68  H12 UNL     1      -2.361   2.043   2.028  1.00  0.00           H  
HETATM   69  H13 UNL     1      -3.276   3.020   0.768  1.00  0.00           H  
HETATM   70  H14 UNL     1      -1.768   2.215   0.371  1.00  0.00           H  
HETATM   71  H15 UNL     1      -5.245   2.590   1.042  1.00  0.00           H  
HETATM   72  H16 UNL     1      -6.687  -0.818   0.776  1.00  0.00           H  
HETATM   73  H17 UNL     1      -8.886   0.130   0.132  1.00  0.00           H  
HETATM   74  H18 UNL     1      -9.138   0.657   1.823  1.00  0.00           H  
HETATM   75  H19 UNL     1      -9.970  -1.572   1.158  1.00  0.00           H  
HETATM   76  H20 UNL     1      -7.780  -0.092   3.494  1.00  0.00           H  
HETATM   77  H21 UNL     1      -6.895  -2.189   2.057  1.00  0.00           H  
HETATM   78  H22 UNL     1      -4.788  -0.268   3.131  1.00  0.00           H  
HETATM   79  H23 UNL     1      -5.610  -0.719   5.126  1.00  0.00           H  
HETATM   80  H24 UNL     1      -6.614   2.164   3.232  1.00  0.00           H  
HETATM   81  H25 UNL     1      -4.715   3.353   3.480  1.00  0.00           H  
HETATM   82  H26 UNL     1      -3.464  -1.051  -0.170  1.00  0.00           H  
HETATM   83  H27 UNL     1      -2.957  -1.444   2.118  1.00  0.00           H  
HETATM   84  H28 UNL     1      -2.168   0.105   2.317  1.00  0.00           H  
HETATM   85  H29 UNL     1      -0.136  -0.635   1.722  1.00  0.00           H  
HETATM   86  H30 UNL     1      -0.763  -2.337   2.036  1.00  0.00           H  
HETATM   87  H31 UNL     1      -2.535  -2.621  -1.151  1.00  0.00           H  
HETATM   88  H32 UNL     1      -2.701  -2.754   0.605  1.00  0.00           H  
HETATM   89  H33 UNL     1      -1.458  -3.735  -0.114  1.00  0.00           H  
HETATM   90  H34 UNL     1      -0.800   0.489  -0.012  1.00  0.00           H  
HETATM   91  H35 UNL     1      -1.765  -1.175  -2.402  1.00  0.00           H  
HETATM   92  H36 UNL     1      -1.347   1.592  -2.493  1.00  0.00           H  
HETATM   93  H37 UNL     1       0.144  -0.179  -3.397  1.00  0.00           H  
HETATM   94  H38 UNL     1       0.366   0.960  -2.088  1.00  0.00           H  
HETATM   95  H39 UNL     1       1.462  -1.709  -2.460  1.00  0.00           H  
HETATM   96  H40 UNL     1       2.196   0.286  -3.204  1.00  0.00           H  
HETATM   97  H41 UNL     1       3.756  -0.464  -2.835  1.00  0.00           H  
HETATM   98  H42 UNL     1       3.380   1.160  -2.230  1.00  0.00           H  
HETATM   99  H43 UNL     1       1.695   0.465   0.750  1.00  0.00           H  
HETATM  100  H44 UNL     1       1.697   1.481  -0.678  1.00  0.00           H  
HETATM  101  H45 UNL     1       3.581   1.622   1.162  1.00  0.00           H  
HETATM  102  H46 UNL     1       3.831   2.152  -0.506  1.00  0.00           H  
HETATM  103  H47 UNL     1       5.306   0.416  -1.020  1.00  0.00           H  
HETATM  104  H48 UNL     1       6.979   0.956  -0.716  1.00  0.00           H  
HETATM  105  H49 UNL     1       9.036  -0.604  -0.452  1.00  0.00           H  
HETATM  106  H50 UNL     1       9.875  -1.259   1.762  1.00  0.00           H  
HETATM  107  H51 UNL     1      10.245   0.427   2.175  1.00  0.00           H  
HETATM  108  H52 UNL     1      11.479  -1.177   0.123  1.00  0.00           H  
HETATM  109  H53 UNL     1       9.097   1.568  -1.292  1.00  0.00           H  
HETATM  110  H54 UNL     1      11.229   1.633  -1.004  1.00  0.00           H  
HETATM  111  H55 UNL     1       9.079   3.603   0.109  1.00  0.00           H  
HETATM  112  H56 UNL     1       9.612   3.519   2.139  1.00  0.00           H  
HETATM  113  H57 UNL     1       6.762   3.161  -0.037  1.00  0.00           H  
HETATM  114  H58 UNL     1       7.172   3.637   2.297  1.00  0.00           H  
HETATM  115  H59 UNL     1       6.223  -1.671  -0.845  1.00  0.00           H  
HETATM  116  H60 UNL     1       5.261  -3.050  -0.282  1.00  0.00           H  
HETATM  117  H61 UNL     1       6.185  -2.155   0.939  1.00  0.00           H  
HETATM  118  H62 UNL     1       3.503  -0.343   2.087  1.00  0.00           H  
HETATM  119  H63 UNL     1       3.666  -2.148   2.041  1.00  0.00           H  
HETATM  120  H64 UNL     1       5.081  -1.118   2.215  1.00  0.00           H  
HETATM  121  H65 UNL     1       3.868  -1.883  -1.661  1.00  0.00           H  
HETATM  122  H66 UNL     1       3.379  -3.360   0.443  1.00  0.00           H  
HETATM  123  H67 UNL     1       2.465  -3.522  -1.043  1.00  0.00           H  
HETATM  124  H68 UNL     1       1.409  -1.848   1.300  1.00  0.00           H  
HETATM  125  H69 UNL     1       0.942  -3.482   0.818  1.00  0.00           H  
HETATM  126  H70 UNL     1       0.891  -3.372  -2.306  1.00  0.00           H  
HETATM  127  H71 UNL     1       0.353  -4.242  -0.873  1.00  0.00           H  
HETATM  128  H72 UNL     1      -0.819  -3.326  -1.983  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3    4   60
CONECT    3   61   62   63
CONECT    4    5    6   64
CONECT    5   65
CONECT    6    7    7   66
CONECT    7    8   67
CONECT    8    9   10   22
CONECT    9   68   69   70
CONECT   10   11
CONECT   11   12   20   71
CONECT   12   13
CONECT   13   14   16   72
CONECT   14   15   73   74
CONECT   15   75
CONECT   16   17   18   76
CONECT   17   77
CONECT   18   19   20   78
CONECT   19   79
CONECT   20   21   80
CONECT   21   81
CONECT   22   23   27   82
CONECT   23   24   83   84
CONECT   24   25   85   86
CONECT   25   26   27   55
CONECT   26   87   88   89
CONECT   27   28   90
CONECT   28   29   30   91
CONECT   29   92
CONECT   30   31   93   94
CONECT   31   32   55   95
CONECT   32   33   34   52
CONECT   33   96   97   98
CONECT   34   35   99  100
CONECT   35   36  101  102
CONECT   36   37   49  103
CONECT   37   38
CONECT   38   39   47  104
CONECT   39   40
CONECT   40   41   43  105
CONECT   41   42  106  107
CONECT   42  108
CONECT   43   44   45  109
CONECT   44  110
CONECT   45   46   47  111
CONECT   46  112
CONECT   47   48  113
CONECT   48  114
CONECT   49   50   51   52
CONECT   50  115  116  117
CONECT   51  118  119  120
CONECT   52   53  121
CONECT   53   54  122  123
CONECT   54   55  124  125
CONECT   55   56
CONECT   56  126  127  128
END

HMDB0030887
     RDKit          3D
Majoroside F3
128133  0  0  0  0  0  0  0  0999 V2000
   -7.1806   -0.7420   -2.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9848    0.7379   -2.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6552    1.0976   -4.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5153    1.0986   -2.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2939    2.4346   -2.9994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9315    0.6567   -1.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0255    1.4243   -0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4651    0.9443    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6639    2.0910    0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5735    0.6129    1.2225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4617    1.6073    1.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7627    1.2525    1.0220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1277   -0.0064    1.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6436   -0.1024    1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1107   -1.3598    1.5620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8908   -0.3492    2.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8035   -1.7582    2.9415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7011    0.2842    3.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8300    0.2213    4.8657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6275    1.7155    2.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5792    2.3772    3.5863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7175   -0.3277    0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2254   -0.7630    1.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8702   -1.4125    1.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8831   -1.6719   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9689   -2.7418   -0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351   -0.2965   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3398   -0.2677   -1.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9362    0.8023   -2.5847 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532   -0.1147   -2.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472   -1.0796   -1.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3671   -0.4724   -1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9365    0.1851   -2.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2615    0.6418   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186    1.2272    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7749    0.3206   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7273    0.6852    0.9248 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9543    1.0292    0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9217    0.2797    1.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1100    0.1750    0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1691   -0.2840    1.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4116   -0.4293    0.7507 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4228    1.5332   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8133    1.7110   -0.1104 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7869    2.6432    0.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3822    2.5942    1.8564 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2918    2.4963    0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9066    2.7412    1.9887 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3912   -1.1152    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6053   -2.0334    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0816   -1.2070    1.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3331   -1.5548   -0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6608   -2.8093   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3570   -2.4985    0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022   -2.0391   -0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1399   -3.3444   -1.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3785   -3.3600    0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647   -3.5223   -1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4085   -1.8484    1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9422   -3.4820    0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3529   -4.2419   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8191   -3.3256   -1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₂H₇₂O₁₄

Average Molecular Weight

801.0127

Monoisotopic Molecular Weight

800.492207012

IUPAC Name

2-{[(3E)-5-hydroxy-2-(16-hydroxy-2,6,6,10,11-pentamethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-6-methylhept-3-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

114019-98-6

SMILES

CC(C)C(O)\C=C\C(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C

InChI Identifier

InChI=1S/C42H72O14/c1-20(2)22(45)10-16-42(8,56-37-35(52)33(50)31(48)25(19-44)54-37)21-9-14-41(7)29(21)23(46)17-27-39(5)13-12-28(38(3,4)26(39)11-15-40(27,41)6)55-36-34(51)32(49)30(47)24(18-43)53-36/h10,16,20-37,43-52H,9,11-15,17-19H2,1-8H3/b16-10+

InChI Key

QBGJMXNDMOZGPR-MHWRWJLKSA-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

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030887)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030887)

Source

Endogenous

Endogenous (HMDB: HMDB0030887)

Plant

Plant (HMDB: HMDB0030887)

Animal

Animal (HMDB: HMDB0030887)

Exogenous

Food

Food (HMDB: HMDB0030887)

Tea

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0030887)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0030887)

Cellular process

Cell signaling (HMDB: HMDB0030887)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0030887)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0030887)

Nutrient

Nutrient (HMDB: HMDB0030887)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030887)

Emulsifier (HMDB: HMDB0030887)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.12 g/L	ALOGPS
logP	1.31	ALOGPS
logP	1.04	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	239.22 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	203.61 m³·mol⁻¹	ChemAxon
Polarizability	88.48 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	304.648	30932474
DeepCCS	[M+Na]+	279.043	30932474
AllCCS	[M+H]+	274.8	32859911
AllCCS	[M+H-H2O]+	274.7	32859911
AllCCS	[M+NH4]+	275.0	32859911
AllCCS	[M+Na]+	275.0	32859911
AllCCS	[M-H]-	246.9	32859911
AllCCS	[M+Na-2H]-	252.9	32859911
AllCCS	[M+HCOO]-	259.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Majoroside F3	CC(C)C(O)\C=C\C(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C	3680.1	Standard polar	33892256
Majoroside F3	CC(C)C(O)\C=C\C(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C	5073.0	Standard non polar	33892256
Majoroside F3	CC(C)C(O)\C=C\C(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C	5983.0	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 - Majoroside F3 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Majoroside F3 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Majoroside F3 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Majoroside F3 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Majoroside F3 GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Majoroside F3 GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Majoroside F3 GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Majoroside F3 GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Majoroside F3 GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Majoroside F3 GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-19	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 - Majoroside F3 10V, Positive-QTOF	splash10-00e9-0000109400-5991456b70f6e2698dd6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Majoroside F3 20V, Positive-QTOF	splash10-00fr-1000609100-0dafc55ad81bfa5553db	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Majoroside F3 40V, Positive-QTOF	splash10-00b9-2100914100-9c34a642581be9ff2dac	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Majoroside F3 10V, Negative-QTOF	splash10-014s-0100019600-b8fd177ec5ff3c429e6b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Majoroside F3 20V, Negative-QTOF	splash10-014r-0100209200-52ab3fbae3cb3fec49ae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Majoroside F3 40V, Negative-QTOF	splash10-01dr-5400955000-5396b86c9487e517b971	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Majoroside F3 10V, Positive-QTOF	splash10-0udi-0000209200-f32b15a24f86a96e99b6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Majoroside F3 20V, Positive-QTOF	splash10-0udi-2000109200-e80b0d603e35344ee35b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Majoroside F3 40V, Positive-QTOF	splash10-000y-9200005100-96d94cb4ddd46252b676	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Majoroside F3 10V, Negative-QTOF	splash10-0002-0000001900-c6350b8c0e788cc3a656	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Majoroside F3 20V, Negative-QTOF	splash10-052b-7100003900-36cabc1726a4f33f342e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Majoroside F3 40V, Negative-QTOF	splash10-0a4i-9300003300-c8e078f6e1359d1f80a7	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
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

FDB002850

KNApSAcK ID

Not Available

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

131751090

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 ]
(). 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 Majoroside F3 (HMDB0030887)

MOL for HMDB0030887 (Majoroside F3)

3D MOL for HMDB0030887 (Majoroside F3)

3D SDF for HMDB0030887 (Majoroside F3)

3D-SDF for HMDB0030887 (Majoroside F3)

PDB for HMDB0030887 (Majoroside F3)

3D PDB for HMDB0030887 (Majoroside F3)

SMILES for HMDB0030887 (Majoroside F3)

INCHI for HMDB0030887 (Majoroside F3)

Structure for HMDB0030887 (Majoroside F3)

3D Structure for HMDB0030887 (Majoroside F3)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra