Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:16:53 UTC

Update Date

2022-03-07 02:56:00 UTC

HMDB ID

HMDB0038933

Secondary Accession Numbers

HMDB38933

Metabolite Identification

Common Name

Sambacolignoside

Description

Sambacolignoside belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. Sambacolignoside has been detected, but not quantified in, several different foods, such as black tea, green tea, teas (Camellia sinensis), herbal tea, and red tea. This could make sambacolignoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Sambacolignoside.

Structure

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

  Mrv0541 02241210232D          

 65 71  0  0  0  0            999 V2000
    3.4798   -4.6286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8039   -4.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8039   -3.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1284   -2.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174   -3.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093   -2.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1010   -2.7364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6416   -1.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1010   -1.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1010   -0.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6416   -0.2362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147   -0.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093   -1.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5201   -1.7904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959   -1.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0744   -1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4798   -2.2634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174   -3.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9932   -4.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8580   -5.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5338   -5.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7501    0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0744   -0.2362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1959    0.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201   -0.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7768   -0.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7093    0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849    1.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1284    0.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8039    1.5201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1284    2.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4526    1.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6416    2.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4390    3.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147    3.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8443    4.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1017    4.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5741    4.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714    3.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147    2.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147    2.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1284   -0.5065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7364    0.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661    0.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6552    1.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4935   -1.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6149   -0.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4798   -0.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1555    0.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6689    3.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9932    3.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3986    4.4258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096    4.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3174    4.6286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4661    4.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8039    5.1692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4798    5.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8176    5.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4935    5.7773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4661    3.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8039    4.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4798    4.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8176    4.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4935    4.6286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8176    3.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  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 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 47  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 45  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 39  1  0  0  0  0
 35 36  2  0  0  0  0
 35 51  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 54  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 48  1  0  0  0  0
 44 45  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 61  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 63  1  0  0  0  0
 58 59  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 65  1  0  0  0  0
 63 64  1  0  0  0  0
M  END

HMDB0038933
     RDKit          3D
Sambacolignoside
119125  0  0  0  0  0  0  0  0999 V2000
    5.9265   -1.6471   -2.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5246   -1.0825   -1.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9043   -0.6696   -0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7092   -0.1062    0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8458   -0.8635    0.6918 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0161   -0.1135    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9142   -0.5401   -0.2861 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9389    0.3432   -0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5042    1.6813   -1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8799    1.4462   -2.2623 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7386    0.4872    0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6672    1.4916    0.6220 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8701    0.7645    1.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6008    0.5089    3.1599 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6838   -0.2080    2.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1755   -1.4920    2.1814 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8709   -0.3088    1.7412 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0684   -1.4478    1.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2786   -1.7536    0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4392   -2.8998    0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346   -3.6512    1.6923 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6219   -3.3306   -0.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8356   -4.5285   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4497   -0.7039   -0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5142   -0.8323   -1.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0995   -0.7402   -0.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9365   -0.5128    0.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821   -0.9164   -1.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2854   -0.8769   -1.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181    0.4341   -0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0468    0.4329   -0.7055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7575    1.5800   -0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4377    1.5060    0.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8105    1.3421    0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3183    1.2123    1.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4407    0.4706    1.8927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3411   -0.4044    0.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2395   -1.8315    1.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4161   -2.2873    2.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3732   -3.6481    2.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1512   -4.5584    1.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1036   -5.9314    2.1952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9808   -4.1059    0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7615   -5.0220    0.1856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6120   -4.5667   -0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0120   -2.7784    0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2246    0.0559   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8079    0.4378   -1.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8762    1.8156   -1.4685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5060    2.3568   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6684    3.0316    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4395    4.1464    1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5239    4.7911    1.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8101    4.3365    1.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8711    5.0176    2.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0614    3.2222    0.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3697    2.8039    0.5385 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7550    1.6973   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9583    2.5851    0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1002    2.8746   -0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246    3.4777   -2.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002    2.8118   -1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0362    2.6946    0.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3196    1.5398   -1.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1367    1.5805   -2.9752 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2704   -1.0014   -3.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8184   -1.7983   -3.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5181   -2.6760   -2.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6346   -1.0020   -1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8508    0.9689    0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6949    0.9478    0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6352   -0.0837   -1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4240    2.2837   -1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9055    2.2873   -0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3369    2.2188   -2.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695   -0.4621    0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0553    1.4766   -0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5283    1.8065    2.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4101   -0.0458    2.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9618    0.0771    2.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9492   -1.8403    3.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0198   -2.1456    2.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260   -4.9338   -1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9528   -4.3636    0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4452   -5.3078    0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1403    0.2498    0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549   -0.0168   -2.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5647   -1.7956   -2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585   -1.6997   -0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249   -1.0928   -2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1212    0.6249    0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6000    1.4957   -1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5073    0.7107    2.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4395    2.1958    2.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3422   -0.3053    0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7749   -1.6345    2.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7147   -4.0244    3.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5027   -6.2460    2.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4978   -4.0732   -0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0787   -3.8843   -1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9365   -5.4484   -1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6568   -2.4101   -0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4088   -0.6891   -0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2345   -0.0103   -2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8393    0.0405   -1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8242    3.2233   -0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4202    4.5267    1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3128    5.6767    2.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8263    4.7254    1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7871    1.8560   -0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6830    0.7288    0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1011    1.6310   -1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1924    1.7237   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2435    3.6123   -0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9764    4.1680   -2.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2876    3.7246   -1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130    3.1838    0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420    1.4975   -2.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4104    0.7108   -3.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 43 46  2  0
 37 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 57 58  1  0
 56 59  2  0
 32 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 24  3  1  0
 64 30  1  0
 15  6  1  0
 47 34  1  0
 59 51  1  0
 50 34  1  0
 46 38  1  0
  1 66  1  0
  1 67  1  0
  1 68  1  0
  2 69  1  0
  4 70  1  0
  6 71  1  0
  8 72  1  0
  9 73  1  0
  9 74  1  0
 10 75  1  0
 11 76  1  0
 12 77  1  0
 13 78  1  0
 14 79  1  0
 15 80  1  0
 16 81  1  0
 18 82  1  0
 23 83  1  0
 23 84  1  0
 23 85  1  0
 24 86  1  0
 25 87  1  0
 25 88  1  0
 29 89  1  0
 29 90  1  0
 30 91  1  0
 32 92  1  0
 35 93  1  0
 35 94  1  0
 37 95  1  0
 39 96  1  0
 40 97  1  0
 42 98  1  0
 45 99  1  0
 45100  1  0
 45101  1  0
 46102  1  0
 47103  1  0
 48104  1  0
 48105  1  0
 50106  1  0
 52107  1  0
 53108  1  0
 55109  1  0
 58110  1  0
 58111  1  0
 58112  1  0
 59113  1  0
 60114  1  0
 61115  1  0
 62116  1  0
 63117  1  0
 64118  1  0
 65119  1  0
M  END

  Mrv0541 02241210232D          

 65 71  0  0  0  0            999 V2000
    3.4798   -4.6286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8039   -4.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8039   -3.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1284   -2.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174   -3.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093   -2.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1010   -2.7364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6416   -1.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1010   -1.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1010   -0.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6416   -0.2362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147   -0.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093   -1.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5201   -1.7904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959   -1.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0744   -1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4798   -2.2634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174   -3.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9932   -4.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8580   -5.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5338   -5.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7501    0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0744   -0.2362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1959    0.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201   -0.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7768   -0.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7093    0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849    1.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1284    0.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8039    1.5201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1284    2.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4526    1.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6416    2.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4390    3.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147    3.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8443    4.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1017    4.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5741    4.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714    3.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147    2.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147    2.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1284   -0.5065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7364    0.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661    0.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6552    1.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4935   -1.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6149   -0.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4798   -0.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1555    0.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6689    3.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9932    3.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3986    4.4258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096    4.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3174    4.6286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4661    4.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8039    5.1692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4798    5.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8176    5.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4935    5.7773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4661    3.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8039    4.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4798    4.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8176    4.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4935    4.6286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8176    3.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  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 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 47  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 45  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 39  1  0  0  0  0
 35 36  2  0  0  0  0
 35 51  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 54  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 48  1  0  0  0  0
 44 45  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 61  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 63  1  0  0  0  0
 58 59  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 65  1  0  0  0  0
 63 64  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038933

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)\C(=C\C)C1CC(=O)OCC1OC(OC23COC(C2COC3C2=CC=C(O)C(OC)=C2)C2=CC=C(O)C(OC)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C43H54O22/c1-5-20-21(22(39(54)57-4)14-60-40(20)64-41-35(52)33(50)31(48)28(13-44)62-41)12-30(47)58-16-29-32(49)34(51)36(53)42(63-29)65-43-17-61-37(18-6-8-24(45)26(10-18)55-2)23(43)15-59-38(43)19-7-9-25(46)27(11-19)56-3/h5-11,14,21,23,28-29,31-38,40-42,44-46,48-53H,12-13,15-17H2,1-4H3/b20-5+

> <INCHI_KEY>
URBPIXMUXQEKHZ-DENHBWNVSA-N

> <FORMULA>
C43H54O22

> <MOLECULAR_WEIGHT>
922.8757

> <EXACT_MASS>
922.310673412

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
89.6089177312261

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (3E)-4-{2-[(6-{[1,4-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-3a-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-2-oxoethyl}-3-ethylidene-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
-0.8192356440000006

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.204089159804727

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.606312747687273

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483799871248435

> <JCHEM_POLAR_SURFACE_AREA>
317.74

> <JCHEM_REFRACTIVITY>
215.02210000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (5E)-4-{2-[(6-{[1,4-bis(4-hydroxy-3-methoxyphenyl)-tetrahydro-1H-furo[3,4-c]furan-3a-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-2-oxoethyl}-5-ethylidene-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038933
     RDKit          3D
Sambacolignoside
119125  0  0  0  0  0  0  0  0999 V2000
    5.9265   -1.6471   -2.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5246   -1.0825   -1.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9043   -0.6696   -0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7092   -0.1062    0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8458   -0.8635    0.6918 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0161   -0.1135    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9142   -0.5401   -0.2861 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9389    0.3432   -0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5042    1.6813   -1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8799    1.4462   -2.2623 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7386    0.4872    0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6672    1.4916    0.6220 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8701    0.7645    1.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6008    0.5089    3.1599 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6838   -0.2080    2.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1755   -1.4920    2.1814 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8709   -0.3088    1.7412 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0684   -1.4478    1.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2786   -1.7536    0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4392   -2.8998    0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346   -3.6512    1.6923 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6219   -3.3306   -0.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8356   -4.5285   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4497   -0.7039   -0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5142   -0.8323   -1.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0995   -0.7402   -0.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9365   -0.5128    0.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821   -0.9164   -1.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2854   -0.8769   -1.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181    0.4341   -0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0468    0.4329   -0.7055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7575    1.5800   -0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4377    1.5060    0.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8105    1.3421    0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3183    1.2123    1.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4407    0.4706    1.8927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3411   -0.4044    0.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2395   -1.8315    1.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4161   -2.2873    2.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3732   -3.6481    2.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1512   -4.5584    1.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1036   -5.9314    2.1952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9808   -4.1059    0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7615   -5.0220    0.1856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6120   -4.5667   -0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0120   -2.7784    0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2246    0.0559   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8079    0.4378   -1.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8762    1.8156   -1.4685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5060    2.3568   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6684    3.0316    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4395    4.1464    1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5239    4.7911    1.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8101    4.3365    1.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8711    5.0176    2.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0614    3.2222    0.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3697    2.8039    0.5385 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7550    1.6973   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9583    2.5851    0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1002    2.8746   -0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246    3.4777   -2.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002    2.8118   -1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0362    2.6946    0.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3196    1.5398   -1.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1367    1.5805   -2.9752 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2704   -1.0014   -3.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8184   -1.7983   -3.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5181   -2.6760   -2.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6346   -1.0020   -1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8508    0.9689    0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6949    0.9478    0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6352   -0.0837   -1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4240    2.2837   -1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9055    2.2873   -0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3369    2.2188   -2.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695   -0.4621    0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0553    1.4766   -0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5283    1.8065    2.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4101   -0.0458    2.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9618    0.0771    2.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9492   -1.8403    3.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0198   -2.1456    2.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260   -4.9338   -1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9528   -4.3636    0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4452   -5.3078    0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1403    0.2498    0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549   -0.0168   -2.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5647   -1.7956   -2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585   -1.6997   -0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249   -1.0928   -2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1212    0.6249    0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6000    1.4957   -1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5073    0.7107    2.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4395    2.1958    2.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3422   -0.3053    0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7749   -1.6345    2.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7147   -4.0244    3.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5027   -6.2460    2.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4978   -4.0732   -0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0787   -3.8843   -1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9365   -5.4484   -1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6568   -2.4101   -0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4088   -0.6891   -0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2345   -0.0103   -2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8393    0.0405   -1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8242    3.2233   -0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4202    4.5267    1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3128    5.6767    2.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8263    4.7254    1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7871    1.8560   -0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6830    0.7288    0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1011    1.6310   -1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1924    1.7237   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2435    3.6123   -0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9764    4.1680   -2.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2876    3.7246   -1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130    3.1838    0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420    1.4975   -2.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4104    0.7108   -3.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 43 46  2  0
 37 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 57 58  1  0
 56 59  2  0
 32 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 24  3  1  0
 64 30  1  0
 15  6  1  0
 47 34  1  0
 59 51  1  0
 50 34  1  0
 46 38  1  0
  1 66  1  0
  1 67  1  0
  1 68  1  0
  2 69  1  0
  4 70  1  0
  6 71  1  0
  8 72  1  0
  9 73  1  0
  9 74  1  0
 10 75  1  0
 11 76  1  0
 12 77  1  0
 13 78  1  0
 14 79  1  0
 15 80  1  0
 16 81  1  0
 18 82  1  0
 23 83  1  0
 23 84  1  0
 23 85  1  0
 24 86  1  0
 25 87  1  0
 25 88  1  0
 29 89  1  0
 29 90  1  0
 30 91  1  0
 32 92  1  0
 35 93  1  0
 35 94  1  0
 37 95  1  0
 39 96  1  0
 40 97  1  0
 42 98  1  0
 45 99  1  0
 45100  1  0
 45101  1  0
 46102  1  0
 47103  1  0
 48104  1  0
 48105  1  0
 50106  1  0
 52107  1  0
 53108  1  0
 55109  1  0
 58110  1  0
 58111  1  0
 58112  1  0
 59113  1  0
 60114  1  0
 61115  1  0
 62116  1  0
 63117  1  0
 64118  1  0
 65119  1  0
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  O   UNK     0       6.496  -8.640   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.234  -7.631   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.234  -6.117   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.973  -5.360   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.459  -5.739   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.324  -4.730   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.189  -5.108   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.198  -3.721   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.189  -2.711   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.189  -1.072   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.198  -0.441   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.081  -1.702   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.324  -3.090   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.837  -3.342   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.099  -2.459   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.739  -2.964   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.496  -4.225   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.459  -7.379   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.721  -8.261   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.468  -9.901   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.730 -10.784   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.000   0.316   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.739  -0.441   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.099   0.190   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.837  -0.819   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.450  -0.189   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.324   1.325   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.585   2.333   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.973   1.702   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.234   2.837   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.973   4.603   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.711   3.721   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.198   4.225   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.819   5.739   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.081   6.874   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.576   8.261   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.190   8.892   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.072   7.757   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.693   6.243   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.081   5.360   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.081   3.847   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.973  -0.945   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.108   0.190   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.603   1.702   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       3.090   2.207   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       8.388  -2.207   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       6.748  -1.702   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.496  -0.189   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       7.757   0.821   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       4.982   6.117   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       3.721   6.874   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       4.477   8.261   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       5.991   8.261   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -2.459   8.640   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -4.603   8.640   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -5.234   9.649   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -6.496   9.649   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -7.126  10.784   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -8.388  10.784   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -4.603   6.370   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -5.234   7.505   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -6.496   7.505   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -7.126   8.640   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -8.388   8.640   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -7.126   6.370   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11   26                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13    6    9   12   14                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   42                                                  
CONECT   16   15   17   47                                                  
CONECT   17   16                                                            
CONECT   18    5   19                                                       
CONECT   19    2   18   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   10   25   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   24   28   30                                                  
CONECT   30   29                                                            
CONECT   31   32                                                            
CONECT   32   31   33   45                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36   51                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   54                                                  
CONECT   39   34   38   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   15   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   32   44                                                       
CONECT   46   47                                                            
CONECT   47   16   46   48                                                  
CONECT   48   43   47   49                                                  
CONECT   49   48                                                            
CONECT   50   51                                                            
CONECT   51   35   50   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52                                                            
CONECT   54   38   55                                                       
CONECT   55   54   56   61                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   63                                                  
CONECT   58   57   59                                                       
CONECT   59   58                                                            
CONECT   60   61                                                            
CONECT   61   55   60   62                                                  
CONECT   62   61   63   65                                                  
CONECT   63   57   62   64                                                  
CONECT   64   63                                                            
CONECT   65   62                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  142    0
END

COMPND    HMDB0038933
HETATM    1  C1  UNL     1       5.926  -1.647  -2.868  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.525  -1.083  -1.650  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.904  -0.670  -0.586  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.709  -0.106   0.600  1.00  0.00           C  
HETATM    5  O1  UNL     1       7.846  -0.863   0.692  1.00  0.00           O  
HETATM    6  C5  UNL     1       9.016  -0.113   0.656  1.00  0.00           C  
HETATM    7  O2  UNL     1       9.914  -0.540  -0.286  1.00  0.00           O  
HETATM    8  C6  UNL     1      10.939   0.343  -0.481  1.00  0.00           C  
HETATM    9  C7  UNL     1      10.504   1.681  -1.036  1.00  0.00           C  
HETATM   10  O3  UNL     1       9.880   1.446  -2.262  1.00  0.00           O  
HETATM   11  C8  UNL     1      11.739   0.487   0.796  1.00  0.00           C  
HETATM   12  O4  UNL     1      12.667   1.492   0.622  1.00  0.00           O  
HETATM   13  C9  UNL     1      10.870   0.764   1.998  1.00  0.00           C  
HETATM   14  O5  UNL     1      11.601   0.509   3.160  1.00  0.00           O  
HETATM   15  C10 UNL     1       9.684  -0.208   2.014  1.00  0.00           C  
HETATM   16  O6  UNL     1      10.175  -1.492   2.181  1.00  0.00           O  
HETATM   17  O7  UNL     1       5.871  -0.309   1.741  1.00  0.00           O  
HETATM   18  C11 UNL     1       5.068  -1.448   1.760  1.00  0.00           C  
HETATM   19  C12 UNL     1       4.279  -1.754   0.701  1.00  0.00           C  
HETATM   20  C13 UNL     1       3.439  -2.900   0.651  1.00  0.00           C  
HETATM   21  O8  UNL     1       3.435  -3.651   1.692  1.00  0.00           O  
HETATM   22  O9  UNL     1       2.622  -3.331  -0.367  1.00  0.00           O  
HETATM   23  C14 UNL     1       1.836  -4.528  -0.252  1.00  0.00           C  
HETATM   24  C15 UNL     1       4.450  -0.704  -0.399  1.00  0.00           C  
HETATM   25  C16 UNL     1       3.514  -0.832  -1.494  1.00  0.00           C  
HETATM   26  C17 UNL     1       2.099  -0.740  -0.945  1.00  0.00           C  
HETATM   27  O10 UNL     1       1.936  -0.513   0.254  1.00  0.00           O  
HETATM   28  O11 UNL     1       1.082  -0.916  -1.824  1.00  0.00           O  
HETATM   29  C18 UNL     1      -0.285  -0.877  -1.525  1.00  0.00           C  
HETATM   30  C19 UNL     1      -0.718   0.434  -0.905  1.00  0.00           C  
HETATM   31  O12 UNL     1      -2.047   0.433  -0.706  1.00  0.00           O  
HETATM   32  C20 UNL     1      -2.757   1.580  -0.553  1.00  0.00           C  
HETATM   33  O13 UNL     1      -3.438   1.506   0.662  1.00  0.00           O  
HETATM   34  C21 UNL     1      -4.810   1.342   0.568  1.00  0.00           C  
HETATM   35  C22 UNL     1      -5.318   1.212   1.973  1.00  0.00           C  
HETATM   36  O14 UNL     1      -6.441   0.471   1.893  1.00  0.00           O  
HETATM   37  C23 UNL     1      -6.341  -0.404   0.854  1.00  0.00           C  
HETATM   38  C24 UNL     1      -6.239  -1.832   1.240  1.00  0.00           C  
HETATM   39  C25 UNL     1      -5.416  -2.287   2.238  1.00  0.00           C  
HETATM   40  C26 UNL     1      -5.373  -3.648   2.552  1.00  0.00           C  
HETATM   41  C27 UNL     1      -6.151  -4.558   1.873  1.00  0.00           C  
HETATM   42  O15 UNL     1      -6.104  -5.931   2.195  1.00  0.00           O  
HETATM   43  C28 UNL     1      -6.981  -4.106   0.868  1.00  0.00           C  
HETATM   44  O16 UNL     1      -7.762  -5.022   0.186  1.00  0.00           O  
HETATM   45  C29 UNL     1      -8.612  -4.567  -0.846  1.00  0.00           C  
HETATM   46  C30 UNL     1      -7.012  -2.778   0.573  1.00  0.00           C  
HETATM   47  C31 UNL     1      -5.225   0.056  -0.049  1.00  0.00           C  
HETATM   48  C32 UNL     1      -5.808   0.438  -1.379  1.00  0.00           C  
HETATM   49  O17 UNL     1      -5.876   1.816  -1.468  1.00  0.00           O  
HETATM   50  C33 UNL     1      -5.506   2.357  -0.245  1.00  0.00           C  
HETATM   51  C34 UNL     1      -6.668   3.032   0.372  1.00  0.00           C  
HETATM   52  C35 UNL     1      -6.440   4.146   1.144  1.00  0.00           C  
HETATM   53  C36 UNL     1      -7.524   4.791   1.698  1.00  0.00           C  
HETATM   54  C37 UNL     1      -8.810   4.336   1.489  1.00  0.00           C  
HETATM   55  O18 UNL     1      -9.871   5.018   2.067  1.00  0.00           O  
HETATM   56  C38 UNL     1      -9.061   3.222   0.719  1.00  0.00           C  
HETATM   57  O19 UNL     1     -10.370   2.804   0.539  1.00  0.00           O  
HETATM   58  C39 UNL     1     -10.755   1.697  -0.214  1.00  0.00           C  
HETATM   59  C40 UNL     1      -7.958   2.585   0.169  1.00  0.00           C  
HETATM   60  C41 UNL     1      -2.100   2.875  -0.838  1.00  0.00           C  
HETATM   61  O20 UNL     1      -2.625   3.478  -2.006  1.00  0.00           O  
HETATM   62  C42 UNL     1      -0.600   2.812  -1.062  1.00  0.00           C  
HETATM   63  O21 UNL     1       0.036   2.695   0.163  1.00  0.00           O  
HETATM   64  C43 UNL     1      -0.320   1.540  -1.849  1.00  0.00           C  
HETATM   65  O22 UNL     1      -1.137   1.581  -2.975  1.00  0.00           O  
HETATM   66  H1  UNL     1       5.270  -1.001  -3.442  1.00  0.00           H  
HETATM   67  H2  UNL     1       6.818  -1.798  -3.583  1.00  0.00           H  
HETATM   68  H3  UNL     1       5.518  -2.676  -2.750  1.00  0.00           H  
HETATM   69  H4  UNL     1       7.635  -1.002  -1.642  1.00  0.00           H  
HETATM   70  H5  UNL     1       6.851   0.969   0.508  1.00  0.00           H  
HETATM   71  H6  UNL     1       8.695   0.948   0.559  1.00  0.00           H  
HETATM   72  H7  UNL     1      11.635  -0.084  -1.252  1.00  0.00           H  
HETATM   73  H8  UNL     1      11.424   2.284  -1.307  1.00  0.00           H  
HETATM   74  H9  UNL     1       9.905   2.287  -0.349  1.00  0.00           H  
HETATM   75  H10 UNL     1       9.337   2.219  -2.574  1.00  0.00           H  
HETATM   76  H11 UNL     1      12.270  -0.462   0.969  1.00  0.00           H  
HETATM   77  H12 UNL     1      13.055   1.477  -0.290  1.00  0.00           H  
HETATM   78  H13 UNL     1      10.528   1.806   2.021  1.00  0.00           H  
HETATM   79  H14 UNL     1      12.410  -0.046   2.948  1.00  0.00           H  
HETATM   80  H15 UNL     1       8.962   0.077   2.782  1.00  0.00           H  
HETATM   81  H16 UNL     1       9.949  -1.840   3.100  1.00  0.00           H  
HETATM   82  H17 UNL     1       5.020  -2.146   2.591  1.00  0.00           H  
HETATM   83  H18 UNL     1       1.626  -4.934  -1.243  1.00  0.00           H  
HETATM   84  H19 UNL     1       0.953  -4.364   0.397  1.00  0.00           H  
HETATM   85  H20 UNL     1       2.445  -5.308   0.295  1.00  0.00           H  
HETATM   86  H21 UNL     1       4.140   0.250   0.186  1.00  0.00           H  
HETATM   87  H22 UNL     1       3.555  -0.017  -2.239  1.00  0.00           H  
HETATM   88  H23 UNL     1       3.565  -1.796  -2.083  1.00  0.00           H  
HETATM   89  H24 UNL     1      -0.459  -1.700  -0.772  1.00  0.00           H  
HETATM   90  H25 UNL     1      -0.825  -1.093  -2.462  1.00  0.00           H  
HETATM   91  H26 UNL     1      -0.121   0.625   0.030  1.00  0.00           H  
HETATM   92  H27 UNL     1      -3.600   1.496  -1.322  1.00  0.00           H  
HETATM   93  H28 UNL     1      -4.507   0.711   2.576  1.00  0.00           H  
HETATM   94  H29 UNL     1      -5.439   2.196   2.478  1.00  0.00           H  
HETATM   95  H30 UNL     1      -7.342  -0.305   0.300  1.00  0.00           H  
HETATM   96  H31 UNL     1      -4.775  -1.634   2.814  1.00  0.00           H  
HETATM   97  H32 UNL     1      -4.715  -4.024   3.351  1.00  0.00           H  
HETATM   98  H33 UNL     1      -5.503  -6.246   2.918  1.00  0.00           H  
HETATM   99  H34 UNL     1      -9.498  -4.073  -0.403  1.00  0.00           H  
HETATM  100  H35 UNL     1      -8.079  -3.884  -1.540  1.00  0.00           H  
HETATM  101  H36 UNL     1      -8.937  -5.448  -1.448  1.00  0.00           H  
HETATM  102  H37 UNL     1      -7.657  -2.410  -0.207  1.00  0.00           H  
HETATM  103  H38 UNL     1      -4.409  -0.689  -0.134  1.00  0.00           H  
HETATM  104  H39 UNL     1      -5.234  -0.010  -2.243  1.00  0.00           H  
HETATM  105  H40 UNL     1      -6.839   0.041  -1.477  1.00  0.00           H  
HETATM  106  H41 UNL     1      -4.824   3.223  -0.534  1.00  0.00           H  
HETATM  107  H42 UNL     1      -5.420   4.527   1.322  1.00  0.00           H  
HETATM  108  H43 UNL     1      -7.313   5.677   2.306  1.00  0.00           H  
HETATM  109  H44 UNL     1     -10.826   4.725   1.946  1.00  0.00           H  
HETATM  110  H45 UNL     1     -11.787   1.856  -0.642  1.00  0.00           H  
HETATM  111  H46 UNL     1     -10.683   0.729   0.311  1.00  0.00           H  
HETATM  112  H47 UNL     1     -10.101   1.631  -1.106  1.00  0.00           H  
HETATM  113  H48 UNL     1      -8.192   1.724  -0.438  1.00  0.00           H  
HETATM  114  H49 UNL     1      -2.243   3.612  -0.014  1.00  0.00           H  
HETATM  115  H50 UNL     1      -1.976   4.168  -2.341  1.00  0.00           H  
HETATM  116  H51 UNL     1      -0.288   3.725  -1.566  1.00  0.00           H  
HETATM  117  H52 UNL     1      -0.413   3.184   0.889  1.00  0.00           H  
HETATM  118  H53 UNL     1       0.742   1.498  -2.117  1.00  0.00           H  
HETATM  119  H54 UNL     1      -1.410   0.711  -3.303  1.00  0.00           H  
CONECT    1    2   66   67   68
CONECT    2    3    3   69
CONECT    3    4   24
CONECT    4    5   17   70
CONECT    5    6
CONECT    6    7   15   71
CONECT    7    8
CONECT    8    9   11   72
CONECT    9   10   73   74
CONECT   10   75
CONECT   11   12   13   76
CONECT   12   77
CONECT   13   14   15   78
CONECT   14   79
CONECT   15   16   80
CONECT   16   81
CONECT   17   18
CONECT   18   19   19   82
CONECT   19   20   24
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   83   84   85
CONECT   24   25   86
CONECT   25   26   87   88
CONECT   26   27   27   28
CONECT   28   29
CONECT   29   30   89   90
CONECT   30   31   64   91
CONECT   31   32
CONECT   32   33   60   92
CONECT   33   34
CONECT   34   35   47   50
CONECT   35   36   93   94
CONECT   36   37
CONECT   37   38   47   95
CONECT   38   39   39   46
CONECT   39   40   96
CONECT   40   41   41   97
CONECT   41   42   43
CONECT   42   98
CONECT   43   44   46   46
CONECT   44   45
CONECT   45   99  100  101
CONECT   46  102
CONECT   47   48  103
CONECT   48   49  104  105
CONECT   49   50
CONECT   50   51  106
CONECT   51   52   52   59
CONECT   52   53  107
CONECT   53   54   54  108
CONECT   54   55   56
CONECT   55  109
CONECT   56   57   59   59
CONECT   57   58
CONECT   58  110  111  112
CONECT   59  113
CONECT   60   61   62  114
CONECT   61  115
CONECT   62   63   64  116
CONECT   63  117
CONECT   64   65  118
CONECT   65  119
END

HMDB0038933
     RDKit          3D
Sambacolignoside
119125  0  0  0  0  0  0  0  0999 V2000
    5.9265   -1.6471   -2.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5246   -1.0825   -1.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9043   -0.6696   -0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7092   -0.1062    0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8458   -0.8635    0.6918 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0161   -0.1135    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9142   -0.5401   -0.2861 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9389    0.3432   -0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5042    1.6813   -1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8799    1.4462   -2.2623 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7386    0.4872    0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6672    1.4916    0.6220 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8701    0.7645    1.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6008    0.5089    3.1599 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6838   -0.2080    2.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1755   -1.4920    2.1814 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8709   -0.3088    1.7412 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0684   -1.4478    1.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2786   -1.7536    0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4392   -2.8998    0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346   -3.6512    1.6923 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6219   -3.3306   -0.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8356   -4.5285   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4497   -0.7039   -0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5142   -0.8323   -1.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0995   -0.7402   -0.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9365   -0.5128    0.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821   -0.9164   -1.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2854   -0.8769   -1.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181    0.4341   -0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0468    0.4329   -0.7055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7575    1.5800   -0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4377    1.5060    0.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8105    1.3421    0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3183    1.2123    1.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4407    0.4706    1.8927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3411   -0.4044    0.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2395   -1.8315    1.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4161   -2.2873    2.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3732   -3.6481    2.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1512   -4.5584    1.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1036   -5.9314    2.1952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9808   -4.1059    0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7615   -5.0220    0.1856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6120   -4.5667   -0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0120   -2.7784    0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2246    0.0559   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8079    0.4378   -1.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8762    1.8156   -1.4685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5060    2.3568   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6684    3.0316    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4395    4.1464    1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5239    4.7911    1.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8101    4.3365    1.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8711    5.0176    2.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0614    3.2222    0.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3697    2.8039    0.5385 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7550    1.6973   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9583    2.5851    0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1002    2.8746   -0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246    3.4777   -2.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002    2.8118   -1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0362    2.6946    0.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3196    1.5398   -1.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1367    1.5805   -2.9752 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2704   -1.0014   -3.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8184   -1.7983   -3.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5181   -2.6760   -2.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6346   -1.0020   -1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8508    0.9689    0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6949    0.9478    0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6352   -0.0837   -1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4240    2.2837   -1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9055    2.2873   -0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3369    2.2188   -2.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695   -0.4621    0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0553    1.4766   -0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5283    1.8065    2.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4101   -0.0458    2.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9618    0.0771    2.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9492   -1.8403    3.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0198   -2.1456    2.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260   -4.9338   -1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9528   -4.3636    0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4452   -5.3078    0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1403    0.2498    0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549   -0.0168   -2.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5647   -1.7956   -2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585   -1.6997   -0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249   -1.0928   -2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1212    0.6249    0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6000    1.4957   -1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5073    0.7107    2.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4395    2.1958    2.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3422   -0.3053    0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7749   -1.6345    2.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7147   -4.0244    3.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5027   -6.2460    2.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4978   -4.0732   -0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0787   -3.8843   -1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9365   -5.4484   -1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6568   -2.4101   -0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4088   -0.6891   -0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2345   -0.0103   -2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8393    0.0405   -1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8242    3.2233   -0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4202    4.5267    1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3128    5.6767    2.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8263    4.7254    1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7871    1.8560   -0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6830    0.7288    0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1011    1.6310   -1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1924    1.7237   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2435    3.6123   -0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9764    4.1680   -2.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2876    3.7246   -1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130    3.1838    0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420    1.4975   -2.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4104    0.7108   -3.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 43 46  2  0
 37 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 57 58  1  0
 56 59  2  0
 32 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 24  3  1  0
 64 30  1  0
 15  6  1  0
 47 34  1  0
 59 51  1  0
 50 34  1  0
 46 38  1  0
  1 66  1  0
  1 67  1  0
  1 68  1  0
  2 69  1  0
  4 70  1  0
  6 71  1  0
  8 72  1  0
  9 73  1  0
  9 74  1  0
 10 75  1  0
 11 76  1  0
 12 77  1  0
 13 78  1  0
 14 79  1  0
 15 80  1  0
 16 81  1  0
 18 82  1  0
 23 83  1  0
 23 84  1  0
 23 85  1  0
 24 86  1  0
 25 87  1  0
 25 88  1  0
 29 89  1  0
 29 90  1  0
 30 91  1  0
 32 92  1  0
 35 93  1  0
 35 94  1  0
 37 95  1  0
 39 96  1  0
 40 97  1  0
 42 98  1  0
 45 99  1  0
 45100  1  0
 45101  1  0
 46102  1  0
 47103  1  0
 48104  1  0
 48105  1  0
 50106  1  0
 52107  1  0
 53108  1  0
 55109  1  0
 58110  1  0
 58111  1  0
 58112  1  0
 59113  1  0
 60114  1  0
 61115  1  0
 62116  1  0
 63117  1  0
 64118  1  0
 65119  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Methyl (3E)-4-{2-[(6-{[1,4-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-3a-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-2-oxoethyl}-3-ethylidene-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylic acid	HMDB

Chemical Formula

C₄₃H₅₄O₂₂

Average Molecular Weight

922.8757

Monoisotopic Molecular Weight

922.310673412

IUPAC Name

methyl (3E)-4-{2-[(6-{[1,4-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-3a-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-2-oxoethyl}-3-ethylidene-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate

Traditional Name

methyl (5E)-4-{2-[(6-{[1,4-bis(4-hydroxy-3-methoxyphenyl)-tetrahydro-1H-furo[3,4-c]furan-3a-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-2-oxoethyl}-5-ethylidene-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate

CAS Registry Number

114449-12-6

SMILES

COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)\C(=C\C)C1CC(=O)OCC1OC(OC23COC(C2COC3C2=CC=C(O)C(OC)=C2)C2=CC=C(O)C(OC)=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C43H54O22/c1-5-20-21(22(39(54)57-4)14-60-40(20)64-41-35(52)33(50)31(48)28(13-44)62-41)12-30(47)58-16-29-32(49)34(51)36(53)42(63-29)65-43-17-61-37(18-6-8-24(45)26(10-18)55-2)23(43)15-59-38(43)19-7-9-25(46)27(11-19)56-3/h5-11,14,21,23,28-29,31-38,40-42,44-46,48-53H,12-13,15-17H2,1-4H3/b20-5+

InChI Key

URBPIXMUXQEKHZ-DENHBWNVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan glycosides

Sub Class

Not Available

Direct Parent

Lignan glycosides

Alternative Parents

Substituents

Lignan glycoside
Furanoid lignan
Saccharolipid
Terpene glycoside
Furofuran lignan skeleton
O-glycosyl compound
Secoiridoid-skeleton
Glycosyl compound
Monoterpenoid
Methoxyphenol
Aromatic monoterpenoid
Bicyclic monoterpenoid
Anisole
Phenol ether
Phenoxy compound
Furofuran
Methoxybenzene
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
Sugar acid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Monosaccharide
Oxane
Tetrahydrofuran
Methyl ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous ester
Secondary alcohol
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Ether
Acetal
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Organic oxide
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038933)
Cytoplasm (HMDB: HMDB0038933)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038933)

Source

Exogenous

Exogenous (HMDB: HMDB0038933)

Food

Food (HMDB: HMDB0038933)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0038933)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038933)

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	205.8 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.86 g/L	ALOGPS
logP	1.08	ALOGPS
logP	-0.82	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	9.61	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	317.74 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	215.02 m³·mol⁻¹	ChemAxon
Polarizability	89.61 Å³	ChemAxon
Number of Rings	7	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]-	305.035	30932474
DeepCCS	[M+Na]+	278.856	30932474
AllCCS	[M+H]+	280.6	32859911
AllCCS	[M+H-H2O]+	280.8	32859911
AllCCS	[M+NH4]+	280.3	32859911
AllCCS	[M+Na]+	280.2	32859911
AllCCS	[M-H]-	270.2	32859911
AllCCS	[M+Na-2H]-	275.7	32859911
AllCCS	[M+HCOO]-	281.8	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sambacolignoside 10V, Positive-QTOF	splash10-06vi-0309012403-e25e4f0f1e423604ecc9	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sambacolignoside 20V, Positive-QTOF	splash10-004i-0109000100-30a60961c2dc1bb0bc07	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sambacolignoside 40V, Positive-QTOF	splash10-004i-1639000000-16ff5ea542e542492ebc	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sambacolignoside 10V, Negative-QTOF	splash10-0fk9-0229210305-6ae666fa1535fa9fbbb9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sambacolignoside 20V, Negative-QTOF	splash10-00di-1229100101-6d4b1f3cfe1810cbeb26	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sambacolignoside 40V, Negative-QTOF	splash10-00dl-1019200000-fae33bd0f5f65e3fcfd4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sambacolignoside 10V, Negative-QTOF	splash10-0596-0100000903-cfd90d187985b275184a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sambacolignoside 20V, Negative-QTOF	splash10-00yr-2320029668-d8c3fad9cc969ced56c0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sambacolignoside 40V, Negative-QTOF	splash10-05aj-4815129611-8a51c1c30f2ab46cfbea	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sambacolignoside 10V, Positive-QTOF	splash10-06y6-0345002914-d9646f8f1a0175200efe	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sambacolignoside 20V, Positive-QTOF	splash10-02bo-0112040901-b3b9f0ee85eae0748995	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sambacolignoside 40V, Positive-QTOF	splash10-05ds-8779200301-a8c108e6f9b71120bf16	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

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

FDB018405

KNApSAcK ID

C00056875

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

13995443

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1872841

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Sambacolignoside (HMDB0038933)

MOL for HMDB0038933 (Sambacolignoside)

3D MOL for HMDB0038933 (Sambacolignoside)

3D SDF for HMDB0038933 (Sambacolignoside)

3D-SDF for HMDB0038933 (Sambacolignoside)

PDB for HMDB0038933 (Sambacolignoside)

3D PDB for HMDB0038933 (Sambacolignoside)

SMILES for HMDB0038933 (Sambacolignoside)

INCHI for HMDB0038933 (Sambacolignoside)

Structure for HMDB0038933 (Sambacolignoside)

3D Structure for HMDB0038933 (Sambacolignoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra