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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:04:46 UTC

Update Date

2022-03-07 02:56:15 UTC

HMDB ID

HMDB0039576

Secondary Accession Numbers

HMDB39576

Metabolite Identification

Common Name

Lyciumoside II

Description

Lyciumoside II belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Based on a literature review a small amount of articles have been published on Lyciumoside II.

Structure

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


  Mrv0541 05061311152D          

 55 57  0  0  0  0            999 V2000
   -3.3809    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  9  1  0  0  0  0
 20  2  1  0  0  0  0
 20 10  2  0  0  0  0
 20 12  1  0  0  0  0
 21  3  1  0  0  0  0
 21 11  1  0  0  0  0
 21 14  2  0  0  0  0
 22  4  1  0  0  0  0
 22 13  2  0  0  0  0
 22 19  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 27  1  0  0  0  0
 31 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33 30  1  0  0  0  0
 34 31  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  1  0  0  0  0
 37 34  1  0  0  0  0
 38  5  1  0  0  0  0
 38  6  1  0  0  0  0
 38 15  1  0  0  0  0
 39 16  1  0  0  0  0
 40 17  1  0  0  0  0
 41 18  1  0  0  0  0
 42 26  1  0  0  0  0
 43 27  1  0  0  0  0
 44 28  1  0  0  0  0
 45 29  1  0  0  0  0
 46 30  1  0  0  0  0
 47 31  1  0  0  0  0
 48 32  1  0  0  0  0
 49 33  1  0  0  0  0
 50 19  1  0  0  0  0
 50 37  1  0  0  0  0
 51 23  1  0  0  0  0
 51 35  1  0  0  0  0
 52 24  1  0  0  0  0
 52 36  1  0  0  0  0
 53 25  1  0  0  0  0
 53 37  1  0  0  0  0
 54 34  1  0  0  0  0
 54 35  1  0  0  0  0
 55 36  1  0  0  0  0
 55 38  1  0  0  0  0
M  END

HMDB0039576
     RDKit          3D
Lyciumoside II
119121  0  0  0  0  0  0  0  0999 V2000
    5.5825   -3.2165    1.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1905   -2.2680    0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5779   -0.8440    0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1216   -0.5035    2.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0299    0.1537    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3952    1.5506    0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652    2.5786   -0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0578    3.5597   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7177    3.5738    1.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5197    4.5808   -0.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9898    4.5323   -0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5529    3.2031   -1.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011    2.3444   -0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4740    1.0175   -1.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    2.6492    0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207    2.7614    0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8822    1.5383    0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5016    0.8771    1.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3935    1.4133    2.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2815   -0.3314    1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6312   -0.1613    1.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2060    0.8943    0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5257    1.8845    1.8981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9120    3.0656    1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0636    3.6309    2.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5319    4.8215    1.5438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2828    2.9294   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2177    3.0615   -1.0567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0324    1.6646   -0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3779    1.8584   -0.1998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4326    0.4623    0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1168   -0.5828   -0.6262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8346   -1.7384   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6348   -1.9668   -1.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6139   -2.9203   -1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4443   -3.0867   -2.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6046   -3.5188   -3.5095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0423   -4.2431   -0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9681   -4.8368    0.0580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7212   -4.2271   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7796   -4.7611    1.1420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9876   -2.9380   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9419   -2.9079   -1.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9892   -0.8175    1.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5185   -1.3542   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -2.6610    0.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1538   -3.0007   -0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2601   -4.5271   -0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4200   -4.9628   -1.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1751   -2.5646   -1.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3870   -2.9878   -2.4606 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1039   -1.0665   -2.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2332   -0.6451   -3.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6498   -0.5383   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3409    0.8021   -0.7924 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1489   -3.0567    2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3220   -4.2611    1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6189   -2.5240   -0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248    0.1768    2.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1201   -0.0204    2.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0329   -1.4160    3.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305    0.0640   -0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4942    0.0180   -0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8012    1.6883    1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4517    1.7285    0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1292    2.5468   -1.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6582    3.6535    1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0709    2.7308    1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1053    4.4953    1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8592    4.4538   -1.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8670    5.5809   -0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6874    5.3306   -1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887    4.8069    0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8754    2.8659   -2.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866    1.1347   -2.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4363    0.5886   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1975    0.3289   -0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057    1.7552    1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8646    3.4966    1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3203    3.0360    1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5695    3.6196    0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9550    1.1886   -0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9244    2.3801    3.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3573    1.4934    3.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9025    0.7049    3.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8341   -1.2038    1.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2836   -0.4934    0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4367    1.2970    0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0879    3.8355    1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8704    2.8484    2.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7256    3.7021    3.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8670    5.3641    2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9831    3.7774   -0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6002    2.9233   -1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9759    1.5542   -1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7035    1.2179    0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2051    0.1885    0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5415   -1.6042    0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2691   -2.4678   -0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1882   -3.8780   -2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8960   -2.1232   -2.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1704   -3.8419   -4.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0589   -4.9314   -1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7784   -4.3124    0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0591   -4.9585   -0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3482   -4.1307    1.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4585   -2.8676    0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2796   -3.2356   -1.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7503   -1.5791   -0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
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 55119  1  0
M  END


  Mrv0541 05061311152D          

 55 57  0  0  0  0            999 V2000
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  6  1  2  0  0  0  0
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 55 36  1  0  0  0  0
 55 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039576

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(CC\C=C(/C)COC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)=C\CC\C(C)=C\CCC(C)(OC1OC(CO)C(O)C(O)C1O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C38H64O17/c1-6-38(5,55-36-33(49)30(46)27(43)24(17-40)52-36)15-9-14-21(3)11-7-10-20(2)12-8-13-22(4)19-50-37-34(31(47)28(44)25(18-41)53-37)54-35-32(48)29(45)26(42)23(16-39)51-35/h6,10,13-14,23-37,39-49H,1,7-9,11-12,15-19H2,2-5H3/b20-10-,21-14+,22-13+

> <INCHI_KEY>
QAUYGCMOBFCRSP-AFAFYZGOSA-N

> <FORMULA>
C38H64O17

> <MOLECULAR_WEIGHT>
792.9046

> <EXACT_MASS>
792.414350622

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
84.00732903243272

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[(2E,6Z,10E)-2,6,10,14-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraen-1-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
-0.6263570910000005

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.313076862867156

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.846985640490537

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775957536517

> <JCHEM_POLAR_SURFACE_AREA>
277.90999999999997

> <JCHEM_REFRACTIVITY>
196.8264000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[(2E,6Z,10E)-2,6,10,14-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraen-1-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039576
     RDKit          3D
Lyciumoside II
119121  0  0  0  0  0  0  0  0999 V2000
    5.5825   -3.2165    1.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1905   -2.2680    0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5779   -0.8440    0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1216   -0.5035    2.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0299    0.1537    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3952    1.5506    0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652    2.5786   -0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0578    3.5597   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7177    3.5738    1.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5197    4.5808   -0.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9898    4.5323   -0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5529    3.2031   -1.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011    2.3444   -0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4740    1.0175   -1.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    2.6492    0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207    2.7614    0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8822    1.5383    0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5016    0.8771    1.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3935    1.4133    2.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2815   -0.3314    1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6312   -0.1613    1.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2060    0.8943    0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5257    1.8845    1.8981 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0636    3.6309    2.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5319    4.8215    1.5438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2828    2.9294   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2177    3.0615   -1.0567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0324    1.6646   -0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3779    1.8584   -0.1998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4326    0.4623    0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1168   -0.5828   -0.6262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8346   -1.7384   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6348   -1.9668   -1.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6139   -2.9203   -1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4443   -3.0867   -2.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6046   -3.5188   -3.5095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0423   -4.2431   -0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9681   -4.8368    0.0580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7212   -4.2271   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7796   -4.7611    1.1420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9876   -2.9380   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9419   -2.9079   -1.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9892   -0.8175    1.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5185   -1.3542   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -2.6610    0.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1538   -3.0007   -0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2601   -4.5271   -0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4200   -4.9628   -1.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1751   -2.5646   -1.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3870   -2.9878   -2.4606 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1039   -1.0665   -2.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2332   -0.6451   -3.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6498   -0.5383   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3409    0.8021   -0.7924 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1489   -3.0567    2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3220   -4.2611    1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6189   -2.5240   -0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248    0.1768    2.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1201   -0.0204    2.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0329   -1.4160    3.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305    0.0640   -0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4942    0.0180   -0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8012    1.6883    1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4517    1.7285    0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1292    2.5468   -1.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6582    3.6535    1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0709    2.7308    1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1053    4.4953    1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8592    4.4538   -1.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8670    5.5809   -0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6874    5.3306   -1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887    4.8069    0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8754    2.8659   -2.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866    1.1347   -2.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4363    0.5886   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1975    0.3289   -0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057    1.7552    1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8646    3.4966    1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3203    3.0360    1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5695    3.6196    0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9550    1.1886   -0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9244    2.3801    3.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3573    1.4934    3.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9025    0.7049    3.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8341   -1.2038    1.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2836   -0.4934    0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4367    1.2970    0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0879    3.8355    1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8704    2.8484    2.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7256    3.7021    3.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8670    5.3641    2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9831    3.7774   -0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6002    2.9233   -1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9759    1.5542   -1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7035    1.2179    0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2051    0.1885    0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5415   -1.6042    0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2691   -2.4678   -0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1882   -3.8780   -2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8960   -2.1232   -2.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1704   -3.8419   -4.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0589   -4.9314   -1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7784   -4.3124    0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0591   -4.9585   -0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3482   -4.1307    1.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4585   -2.8676    0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2796   -3.2356   -1.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7503   -1.5791   -0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0887   -2.6435    0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3732   -4.9432   -0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2483   -4.9460    0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6405   -5.8629   -0.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3476   -3.0556   -2.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1182   -2.3141   -2.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1032   -0.6183   -2.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4737   -1.2394   -3.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5093   -0.6357    0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0178    1.3585   -0.3480 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
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 12 13  2  0
 13 14  1  0
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 15 16  1  0
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 55119  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -6.311   2.516   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.461   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.541   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668  10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.002   7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.668   5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -8.002  10.780   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -9.336   8.470   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -9.336   5.390   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -5.335   7.700   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -4.001   5.390   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   22                                                            
CONECT    5   38                                                            
CONECT    6    1   38                                                       
CONECT    7   10   11                                                       
CONECT    8   12   13                                                       
CONECT    9   14   15                                                       
CONECT   10    7   20                                                       
CONECT   11    7   21                                                       
CONECT   12    8   20                                                       
CONECT   13    8   22                                                       
CONECT   14    9   21                                                       
CONECT   15    9   38                                                       
CONECT   16   23   39                                                       
CONECT   17   24   40                                                       
CONECT   18   25   41                                                       
CONECT   19   22   50                                                       
CONECT   20    2   10   12                                                  
CONECT   21    3   11   14                                                  
CONECT   22    4   13   19                                                  
CONECT   23   16   26   51                                                  
CONECT   24   17   27   52                                                  
CONECT   25   18   28   53                                                  
CONECT   26   23   29   42                                                  
CONECT   27   24   30   43                                                  
CONECT   28   25   31   44                                                  
CONECT   29   26   32   45                                                  
CONECT   30   27   33   46                                                  
CONECT   31   28   34   47                                                  
CONECT   32   29   35   48                                                  
CONECT   33   30   36   49                                                  
CONECT   34   31   37   54                                                  
CONECT   35   32   51   54                                                  
CONECT   36   33   52   55                                                  
CONECT   37   34   50   53                                                  
CONECT   38    5    6   15   55                                             
CONECT   39   16                                                            
CONECT   40   17                                                            
CONECT   41   18                                                            
CONECT   42   26                                                            
CONECT   43   27                                                            
CONECT   44   28                                                            
CONECT   45   29                                                            
CONECT   46   30                                                            
CONECT   47   31                                                            
CONECT   48   32                                                            
CONECT   49   33                                                            
CONECT   50   19   37                                                       
CONECT   51   23   35                                                       
CONECT   52   24   36                                                       
CONECT   53   25   37                                                       
CONECT   54   34   35                                                       
CONECT   55   36   38                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  114    0
END

COMPND    HMDB0039576
HETATM    1  C1  UNL     1       5.583  -3.217   1.484  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.190  -2.268   0.649  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.578  -0.844   0.990  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.122  -0.503   2.403  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.030   0.154   0.042  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.395   1.551   0.505  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.865   2.579  -0.440  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.058   3.560  -0.036  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.718   3.574   1.406  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.520   4.581  -0.956  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.990   4.532  -0.947  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.553   3.203  -1.381  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.801   2.344  -0.702  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.474   1.018  -1.360  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.351   2.649   0.648  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.121   2.761   0.876  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.882   1.538   0.567  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.502   0.877   1.546  1.00  0.00           C  
HETATM   19  C19 UNL     1      -2.393   1.413   2.944  1.00  0.00           C  
HETATM   20  C20 UNL     1      -3.282  -0.331   1.224  1.00  0.00           C  
HETATM   21  O1  UNL     1      -4.631  -0.161   1.601  1.00  0.00           O  
HETATM   22  C21 UNL     1      -5.206   0.894   0.950  1.00  0.00           C  
HETATM   23  O2  UNL     1      -5.526   1.885   1.898  1.00  0.00           O  
HETATM   24  C22 UNL     1      -5.912   3.066   1.269  1.00  0.00           C  
HETATM   25  C23 UNL     1      -7.064   3.631   2.085  1.00  0.00           C  
HETATM   26  O3  UNL     1      -7.532   4.822   1.544  1.00  0.00           O  
HETATM   27  C24 UNL     1      -6.283   2.929  -0.165  1.00  0.00           C  
HETATM   28  O4  UNL     1      -5.218   3.061  -1.057  1.00  0.00           O  
HETATM   29  C25 UNL     1      -7.032   1.665  -0.516  1.00  0.00           C  
HETATM   30  O5  UNL     1      -8.378   1.858  -0.200  1.00  0.00           O  
HETATM   31  C26 UNL     1      -6.433   0.462   0.198  1.00  0.00           C  
HETATM   32  O6  UNL     1      -6.117  -0.583  -0.626  1.00  0.00           O  
HETATM   33  C27 UNL     1      -6.835  -1.738  -0.354  1.00  0.00           C  
HETATM   34  O7  UNL     1      -7.635  -1.967  -1.493  1.00  0.00           O  
HETATM   35  C28 UNL     1      -8.614  -2.920  -1.211  1.00  0.00           C  
HETATM   36  C29 UNL     1      -9.444  -3.087  -2.463  1.00  0.00           C  
HETATM   37  O8  UNL     1      -8.605  -3.519  -3.509  1.00  0.00           O  
HETATM   38  C30 UNL     1      -8.042  -4.243  -0.835  1.00  0.00           C  
HETATM   39  O9  UNL     1      -8.968  -4.837   0.058  1.00  0.00           O  
HETATM   40  C31 UNL     1      -6.721  -4.227  -0.159  1.00  0.00           C  
HETATM   41  O10 UNL     1      -6.780  -4.761   1.142  1.00  0.00           O  
HETATM   42  C32 UNL     1      -5.988  -2.938  -0.132  1.00  0.00           C  
HETATM   43  O11 UNL     1      -4.942  -2.908  -1.080  1.00  0.00           O  
HETATM   44  O12 UNL     1       6.989  -0.817   1.014  1.00  0.00           O  
HETATM   45  C33 UNL     1       7.519  -1.354  -0.177  1.00  0.00           C  
HETATM   46  O13 UNL     1       8.000  -2.661   0.177  1.00  0.00           O  
HETATM   47  C34 UNL     1       9.154  -3.001  -0.464  1.00  0.00           C  
HETATM   48  C35 UNL     1       9.260  -4.527  -0.473  1.00  0.00           C  
HETATM   49  O14 UNL     1      10.420  -4.963  -1.112  1.00  0.00           O  
HETATM   50  C36 UNL     1       9.175  -2.565  -1.919  1.00  0.00           C  
HETATM   51  O15 UNL     1      10.387  -2.988  -2.461  1.00  0.00           O  
HETATM   52  C37 UNL     1       9.104  -1.066  -2.032  1.00  0.00           C  
HETATM   53  O16 UNL     1       8.233  -0.645  -3.028  1.00  0.00           O  
HETATM   54  C38 UNL     1       8.650  -0.538  -0.669  1.00  0.00           C  
HETATM   55  O17 UNL     1       8.341   0.802  -0.792  1.00  0.00           O  
HETATM   56  H1  UNL     1       6.149  -3.057   2.377  1.00  0.00           H  
HETATM   57  H2  UNL     1       5.322  -4.261   1.271  1.00  0.00           H  
HETATM   58  H3  UNL     1       4.619  -2.524  -0.233  1.00  0.00           H  
HETATM   59  H4  UNL     1       5.825   0.177   2.914  1.00  0.00           H  
HETATM   60  H5  UNL     1       4.120  -0.020   2.404  1.00  0.00           H  
HETATM   61  H6  UNL     1       5.033  -1.416   3.029  1.00  0.00           H  
HETATM   62  H7  UNL     1       3.930   0.064  -0.109  1.00  0.00           H  
HETATM   63  H8  UNL     1       5.494   0.018  -0.962  1.00  0.00           H  
HETATM   64  H9  UNL     1       4.801   1.688   1.463  1.00  0.00           H  
HETATM   65  H10 UNL     1       6.452   1.729   0.672  1.00  0.00           H  
HETATM   66  H11 UNL     1       5.129   2.547  -1.482  1.00  0.00           H  
HETATM   67  H12 UNL     1       4.658   3.654   1.969  1.00  0.00           H  
HETATM   68  H13 UNL     1       3.071   2.731   1.714  1.00  0.00           H  
HETATM   69  H14 UNL     1       3.105   4.495   1.607  1.00  0.00           H  
HETATM   70  H15 UNL     1       3.859   4.454  -1.993  1.00  0.00           H  
HETATM   71  H16 UNL     1       3.867   5.581  -0.606  1.00  0.00           H  
HETATM   72  H17 UNL     1       1.687   5.331  -1.705  1.00  0.00           H  
HETATM   73  H18 UNL     1       1.689   4.807   0.054  1.00  0.00           H  
HETATM   74  H19 UNL     1       1.875   2.866  -2.377  1.00  0.00           H  
HETATM   75  H20 UNL     1      -0.287   1.135  -2.121  1.00  0.00           H  
HETATM   76  H21 UNL     1       1.436   0.589  -1.777  1.00  0.00           H  
HETATM   77  H22 UNL     1       0.198   0.329  -0.544  1.00  0.00           H  
HETATM   78  H23 UNL     1       0.706   1.755   1.288  1.00  0.00           H  
HETATM   79  H24 UNL     1       0.865   3.497   1.156  1.00  0.00           H  
HETATM   80  H25 UNL     1      -1.320   3.036   1.953  1.00  0.00           H  
HETATM   81  H26 UNL     1      -1.570   3.620   0.310  1.00  0.00           H  
HETATM   82  H27 UNL     1      -1.955   1.189  -0.453  1.00  0.00           H  
HETATM   83  H28 UNL     1      -2.924   2.380   3.021  1.00  0.00           H  
HETATM   84  H29 UNL     1      -1.357   1.493   3.280  1.00  0.00           H  
HETATM   85  H30 UNL     1      -2.903   0.705   3.656  1.00  0.00           H  
HETATM   86  H31 UNL     1      -2.834  -1.204   1.704  1.00  0.00           H  
HETATM   87  H32 UNL     1      -3.284  -0.493   0.135  1.00  0.00           H  
HETATM   88  H33 UNL     1      -4.437   1.297   0.238  1.00  0.00           H  
HETATM   89  H34 UNL     1      -5.088   3.836   1.327  1.00  0.00           H  
HETATM   90  H35 UNL     1      -7.870   2.848   2.075  1.00  0.00           H  
HETATM   91  H36 UNL     1      -6.726   3.702   3.129  1.00  0.00           H  
HETATM   92  H37 UNL     1      -7.867   5.364   2.312  1.00  0.00           H  
HETATM   93  H38 UNL     1      -6.983   3.777  -0.406  1.00  0.00           H  
HETATM   94  H39 UNL     1      -5.600   2.923  -1.971  1.00  0.00           H  
HETATM   95  H40 UNL     1      -6.976   1.554  -1.622  1.00  0.00           H  
HETATM   96  H41 UNL     1      -8.703   1.218   0.479  1.00  0.00           H  
HETATM   97  H42 UNL     1      -7.205   0.189   0.968  1.00  0.00           H  
HETATM   98  H43 UNL     1      -7.541  -1.604   0.494  1.00  0.00           H  
HETATM   99  H44 UNL     1      -9.269  -2.468  -0.437  1.00  0.00           H  
HETATM  100  H45 UNL     1     -10.188  -3.878  -2.315  1.00  0.00           H  
HETATM  101  H46 UNL     1      -9.896  -2.123  -2.791  1.00  0.00           H  
HETATM  102  H47 UNL     1      -9.170  -3.842  -4.280  1.00  0.00           H  
HETATM  103  H48 UNL     1      -8.059  -4.931  -1.731  1.00  0.00           H  
HETATM  104  H49 UNL     1      -9.778  -4.312   0.171  1.00  0.00           H  
HETATM  105  H50 UNL     1      -6.059  -4.959  -0.714  1.00  0.00           H  
HETATM  106  H51 UNL     1      -7.348  -4.131   1.667  1.00  0.00           H  
HETATM  107  H52 UNL     1      -5.458  -2.868   0.865  1.00  0.00           H  
HETATM  108  H53 UNL     1      -5.280  -3.236  -1.957  1.00  0.00           H  
HETATM  109  H54 UNL     1       6.750  -1.579  -0.932  1.00  0.00           H  
HETATM  110  H55 UNL     1      10.089  -2.644   0.034  1.00  0.00           H  
HETATM  111  H56 UNL     1       8.373  -4.943  -0.999  1.00  0.00           H  
HETATM  112  H57 UNL     1       9.248  -4.946   0.552  1.00  0.00           H  
HETATM  113  H58 UNL     1      10.640  -5.863  -0.717  1.00  0.00           H  
HETATM  114  H59 UNL     1       8.348  -3.056  -2.459  1.00  0.00           H  
HETATM  115  H60 UNL     1      11.118  -2.314  -2.295  1.00  0.00           H  
HETATM  116  H61 UNL     1      10.103  -0.618  -2.248  1.00  0.00           H  
HETATM  117  H62 UNL     1       7.474  -1.239  -3.179  1.00  0.00           H  
HETATM  118  H63 UNL     1       9.509  -0.636   0.042  1.00  0.00           H  
HETATM  119  H64 UNL     1       9.018   1.359  -0.348  1.00  0.00           H  
CONECT    1    2    2   56   57
CONECT    2    3   58
CONECT    3    4    5   44
CONECT    4   59   60   61
CONECT    5    6   62   63
CONECT    6    7   64   65
CONECT    7    8    8   66
CONECT    8    9   10
CONECT    9   67   68   69
CONECT   10   11   70   71
CONECT   11   12   72   73
CONECT   12   13   13   74
CONECT   13   14   15
CONECT   14   75   76   77
CONECT   15   16   78   79
CONECT   16   17   80   81
CONECT   17   18   18   82
CONECT   18   19   20
CONECT   19   83   84   85
CONECT   20   21   86   87
CONECT   21   22
CONECT   22   23   31   88
CONECT   23   24
CONECT   24   25   27   89
CONECT   25   26   90   91
CONECT   26   92
CONECT   27   28   29   93
CONECT   28   94
CONECT   29   30   31   95
CONECT   30   96
CONECT   31   32   97
CONECT   32   33
CONECT   33   34   42   98
CONECT   34   35
CONECT   35   36   38   99
CONECT   36   37  100  101
CONECT   37  102
CONECT   38   39   40  103
CONECT   39  104
CONECT   40   41   42  105
CONECT   41  106
CONECT   42   43  107
CONECT   43  108
CONECT   44   45
CONECT   45   46   54  109
CONECT   46   47
CONECT   47   48   50  110
CONECT   48   49  111  112
CONECT   49  113
CONECT   50   51   52  114
CONECT   51  115
CONECT   52   53   54  116
CONECT   53  117
CONECT   54   55  118
CONECT   55  119
END

HMDB0039576
     RDKit          3D
Lyciumoside II
119121  0  0  0  0  0  0  0  0999 V2000
    5.5825   -3.2165    1.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1905   -2.2680    0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5779   -0.8440    0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1216   -0.5035    2.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0299    0.1537    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3952    1.5506    0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652    2.5786   -0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0578    3.5597   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7177    3.5738    1.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5197    4.5808   -0.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9898    4.5323   -0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5529    3.2031   -1.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011    2.3444   -0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4740    1.0175   -1.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    2.6492    0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207    2.7614    0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8822    1.5383    0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5016    0.8771    1.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3935    1.4133    2.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2815   -0.3314    1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6312   -0.1613    1.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2060    0.8943    0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5257    1.8845    1.8981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9120    3.0656    1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0636    3.6309    2.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5319    4.8215    1.5438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2828    2.9294   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2177    3.0615   -1.0567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0324    1.6646   -0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3779    1.8584   -0.1998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4326    0.4623    0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1168   -0.5828   -0.6262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8346   -1.7384   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6348   -1.9668   -1.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6139   -2.9203   -1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4443   -3.0867   -2.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6046   -3.5188   -3.5095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0423   -4.2431   -0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9681   -4.8368    0.0580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7212   -4.2271   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7796   -4.7611    1.1420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9876   -2.9380   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9419   -2.9079   -1.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9892   -0.8175    1.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5185   -1.3542   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -2.6610    0.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1538   -3.0007   -0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2601   -4.5271   -0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4200   -4.9628   -1.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1751   -2.5646   -1.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3870   -2.9878   -2.4606 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1039   -1.0665   -2.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2332   -0.6451   -3.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6498   -0.5383   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3409    0.8021   -0.7924 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1489   -3.0567    2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3220   -4.2611    1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6189   -2.5240   -0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248    0.1768    2.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1201   -0.0204    2.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0329   -1.4160    3.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305    0.0640   -0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4942    0.0180   -0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8012    1.6883    1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4517    1.7285    0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1292    2.5468   -1.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6582    3.6535    1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0709    2.7308    1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1053    4.4953    1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8592    4.4538   -1.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8670    5.5809   -0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6874    5.3306   -1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887    4.8069    0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8754    2.8659   -2.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866    1.1347   -2.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4363    0.5886   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1975    0.3289   -0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057    1.7552    1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8646    3.4966    1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3203    3.0360    1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5695    3.6196    0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9550    1.1886   -0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9244    2.3801    3.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3573    1.4934    3.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9025    0.7049    3.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8341   -1.2038    1.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2836   -0.4934    0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4367    1.2970    0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0879    3.8355    1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8704    2.8484    2.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7256    3.7021    3.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8670    5.3641    2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9831    3.7774   -0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6002    2.9233   -1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9759    1.5542   -1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7035    1.2179    0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2051    0.1885    0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5415   -1.6042    0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2691   -2.4678   -0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1882   -3.8780   -2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8960   -2.1232   -2.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1704   -3.8419   -4.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0589   -4.9314   -1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7784   -4.3124    0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0591   -4.9585   -0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3482   -4.1307    1.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4585   -2.8676    0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2796   -3.2356   -1.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7503   -1.5791   -0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0887   -2.6435    0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3732   -4.9432   -0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2483   -4.9460    0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6405   -5.8629   -0.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3476   -3.0556   -2.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1182   -2.3141   -2.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1032   -0.6183   -2.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4737   -1.2394   -3.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5093   -0.6357    0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0178    1.3585   -0.3480 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
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 55119  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₈H₆₄O₁₇

Average Molecular Weight

792.9046

Monoisotopic Molecular Weight

792.414350622

IUPAC Name

2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[(2E,6Z,10E)-2,6,10,14-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraen-1-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

150396-01-3

SMILES

C\C(CC\C=C(/C)COC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)=C\CC\C(C)=C\CCC(C)(OC1OC(CO)C(O)C(O)C1O)C=C

InChI Identifier

InChI=1S/C38H64O17/c1-6-38(5,55-36-33(49)30(46)27(43)24(17-40)52-36)15-9-14-21(3)11-7-10-20(2)12-8-13-22(4)19-50-37-34(31(47)28(44)25(18-41)53-37)54-35-32(48)29(45)26(42)23(16-39)51-35/h6,10,13-14,23-37,39-49H,1,7-9,11-12,15-19H2,2-5H3/b20-10-,21-14+,22-13+

InChI Key

QAUYGCMOBFCRSP-AFAFYZGOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpenoid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Fatty acyl
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039576)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039576)

Source

Endogenous

Endogenous (HMDB: HMDB0039576)

Plant

Plant (HMDB: HMDB0039576)
Coffea (HMDB: HMDB0039576)

Animal

Animal (HMDB: HMDB0039576)

Exogenous

Food

Food (HMDB: HMDB0039576)

Tea

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0039576)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0039576)

Cellular process

Cell signaling (HMDB: HMDB0039576)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0039576)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0039576)

Nutrient

Nutrient (HMDB: HMDB0039576)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039576)

Emulsifier (HMDB: HMDB0039576)

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	0.43 g/L	ALOGPS
logP	0.22	ALOGPS
logP	-0.63	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	11.85	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	277.91 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	196.83 m³·mol⁻¹	ChemAxon
Polarizability	84.01 Å³	ChemAxon
Number of Rings	3	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+H]+	276.77	30932474
DeepCCS	[M-H]-	274.928	30932474
DeepCCS	[M-2H]-	308.169	30932474
DeepCCS	[M+Na]+	282.511	30932474
AllCCS	[M+H]+	271.7	32859911
AllCCS	[M+H-H2O]+	271.4	32859911
AllCCS	[M+NH4]+	271.9	32859911
AllCCS	[M+Na]+	272.0	32859911
AllCCS	[M-H]-	266.4	32859911
AllCCS	[M+Na-2H]-	272.6	32859911
AllCCS	[M+HCOO]-	279.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lyciumoside II	C\C(CC\C=C(/C)COC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)=C\CC\C(C)=C\CCC(C)(OC1OC(CO)C(O)C(O)C1O)C=C	4051.6	Standard polar	33892256
Lyciumoside II	C\C(CC\C=C(/C)COC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)=C\CC\C(C)=C\CCC(C)(OC1OC(CO)C(O)C(O)C1O)C=C	5038.9	Standard non polar	33892256
Lyciumoside II	C\C(CC\C=C(/C)COC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)=C\CC\C(C)=C\CCC(C)(OC1OC(CO)C(O)C(O)C1O)C=C	5509.0	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 - Lyciumoside II GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyciumoside II GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyciumoside II GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyciumoside II GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyciumoside II GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyciumoside II GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyciumoside II GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyciumoside II GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyciumoside II GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyciumoside II GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyciumoside II GC-MS (TMS_1_11) - 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 - Lyciumoside II 10V, Positive-QTOF	splash10-03gi-0110609400-a0d94721bee325e8cff1	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumoside II 20V, Positive-QTOF	splash10-02t9-0232906000-3f250cd7e41679a116c3	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumoside II 40V, Positive-QTOF	splash10-02t9-1422903200-0d10f22ca84ee332c6ca	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumoside II 10V, Negative-QTOF	splash10-0203-1401239700-c84bf927a931427567a2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumoside II 20V, Negative-QTOF	splash10-01t9-1901317400-2adbd106653a81010933	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumoside II 40V, Negative-QTOF	splash10-05r0-4900332100-9fb81a8d95805f1e8cbb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumoside II 10V, Negative-QTOF	splash10-0006-0003101900-5acc107496ad530386d3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumoside II 20V, Negative-QTOF	splash10-0cki-5703103900-33b2c586df96aff393c8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumoside II 40V, Negative-QTOF	splash10-0a4i-9505442100-5d30e52edb13abcbeda8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumoside II 10V, Positive-QTOF	splash10-006t-0540292000-5f6e44698b9fa99eb03c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumoside II 20V, Positive-QTOF	splash10-00di-0790010000-1d0c2fbe266e13de6846	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumoside II 40V, Positive-QTOF	splash10-002n-2921100000-72a59d7da2468258ab90	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

FDB019198

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

131752684

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 Lyciumoside II (HMDB0039576)

MOL for HMDB0039576 (Lyciumoside II)

3D MOL for HMDB0039576 (Lyciumoside II)

3D SDF for HMDB0039576 (Lyciumoside II)

3D-SDF for HMDB0039576 (Lyciumoside II)

PDB for HMDB0039576 (Lyciumoside II)

3D PDB for HMDB0039576 (Lyciumoside II)

SMILES for HMDB0039576 (Lyciumoside II)

INCHI for HMDB0039576 (Lyciumoside II)

Structure for HMDB0039576 (Lyciumoside II)

3D Structure for HMDB0039576 (Lyciumoside II)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra