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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (4) Show 4 proteins XML

enzymes (4) Show 4 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:52:34 UTC

Update Date

2022-07-19 22:09:51 UTC

HMDB ID

HMDB0034945

Secondary Accession Numbers

HMDB34945

Metabolite Identification

Common Name

Stevioside

Description

Stevioside belongs to the class of organic compounds known as steviol glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically linked to a steviol (a diterpenoid based on a 13-Hydroxykaur-16-en-18-oic acid) moiety. Steviol glycosides are the chemical compounds responsible for the sweet taste of the leaves of the South American plant Stevia rebaudiana (Asteraceae), which is a member of the sunflower family native to Paraguay and Brazil. Steviol glycosides are the main ingredients (or precursors) of many sweeteners marketed under the generic name stevia and several other trade names. Stevioside is one of the major sweetening constituents of commercial stevia, accounting for between 5-10% of the dry weight of steviol glycosides found in this plant. Stevioside is up to 300 times sweeter than sucrose and is widely used as a non-nutritive replacement for common sugar (sucrose). However, a more recent evaluation suggests that stevioside is only 140 times sweeter than sucrose (PMID: 17397883 ). Stevia rebaudiana is extensively cultivated in Japan, and stevia is now a permitted sweetener in many countries. The two main compounds in stevia (stevioside and rebaudioside) primarily responsible for the sweet taste of stevia leaves, were first isolated by two French chemists (Bridel and Lavielle) in 1931. In 1980, Tomoya Ogawa and colleagues at the Institute of Physical and Chemical Research (now Riken) in Japan reported the total synthesis of stevioside (https://doi.org/10.1016/0040-4020(80)80136-0). Stevioside binds to the T1R2 and T1R3 (sweet) receptors as well as the T2R4 and T2R14 (bitter) receptors (PMID: 24705770 ). Stevioside is not an endogenously occurring human metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically stevioside is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults or impacts from environmental, dietary and occupational sources.

Structure

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


  Mrv1652307202023142D          

 60 66  0  0  0  0            999 V2000
 9999.8119 9999.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.9596 9998.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0995 9996.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3851 9997.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.6691 9999.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3851 9996.3247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8140 9996.3247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.361810000.7718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.4673 9999.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9562 9995.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.934510001.5948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9562 9998.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5252 9996.3247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.934510003.2468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.791110003.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2417 9999.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5252 9997.9747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.359710004.0718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.504710002.8302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.505010000.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.505010004.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.067810001.6072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.792410004.4802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.075910003.2448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.5241 9998.4006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8119 9997.1538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10001.648110001.1823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.934510002.4198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8108 9998.8069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.8108 9997.9818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.5253 9997.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.2398 9997.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0995 9999.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3850 9998.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3850 9997.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0995 9997.5694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.237610000.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.523110000.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.5231 9999.2269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.2376 9998.8145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.9521 9999.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.952110000.0520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.362110003.2448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.647610002.8323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.647610002.0072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.362110001.5948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.076610002.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.076610002.8323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.504810003.2434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.790310002.8309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.790310002.0058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.504810001.5934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.219310002.0058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.219310002.8309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9562 9997.9754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.2417 9997.5629    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.2417 9996.7378    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.9562 9996.3254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.6707 9996.7378    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.6707 9997.5629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  9  2  0  0  0  0
 12 16  1  0  0  0  0
 15 19  1  0  0  0  0
 21 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  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
 45 46  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 55 60  1  0  0  0  0
 59 60  1  0  0  0  0
 49 54  1  0  0  0  0
 53 54  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 36  3  1  0  0  0  0
 36  4  1  1  0  0  0
 36 30  1  0  0  0  0
 30 26  1  1  0  0  0
 33 29  1  0  0  0  0
 29  1  1  6  0  0  0
 42  8  1  6  0  0  0
 39 29  1  0  0  0  0
 39 25  1  1  0  0  0
 32 40  1  0  0  0  0
 59  6  1  1  0  0  0
 58 10  1  6  0  0  0
 55 12  1  1  0  0  0
 57 13  1  1  0  0  0
 56 17  1  6  0  0  0
 11 53  1  0  0  0  0
 53 28  1  6  0  0  0
 52 20  1  6  0  0  0
 49 21  1  1  0  0  0
 51 22  1  1  0  0  0
 50 24  1  6  0  0  0
  8 46  1  0  0  0  0
 46 27  1  6  0  0  0
 45 11  1  6  0  0  0
 44 14  1  1  0  0  0
 48 15  1  1  0  0  0
 43 18  1  6  0  0  0
 42  5  1  0  0  0  0
  2  5  1  0  0  0  0
 40  2  1  1  0  0  0
M  END

HMDB0034945
     RDKit          3D
Stevioside
116122  0  0  0  0  0  0  0  0999 V2000
   -2.4133    0.5611    1.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7576   -0.0346    0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6080    0.6938   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3342   -0.5408   -0.1490 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5384   -0.3185   -0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7694    0.1635   -0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6414    0.1029    1.2300 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9957   -1.2192    1.6118 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6168   -2.4002    0.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0409   -1.3116    3.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -1.4759    3.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4604   -0.7083    2.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8468    0.4571    2.0132 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5148    1.4851    3.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937    1.0613    1.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2287    2.2552    1.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5623    0.4247    0.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5597    1.0590   -0.6459 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2402    1.0819   -2.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1622    1.9617   -2.5960 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8260    2.2329   -4.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8333    1.0489   -4.7791 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5668    1.4128   -2.5202 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4296    2.4237   -2.9358 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9512    1.0145   -1.1239 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1058    0.2435   -1.1525 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8215    0.2155   -0.5041 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0614   -0.0041    0.8603 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5220   -1.0488    1.2304 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2237   -2.2767    1.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5609   -2.4752    0.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8645   -1.3563   -0.0330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9115   -1.6386   -0.8192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1915   -1.6178   -0.3802 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7686   -2.9043   -0.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8292   -3.5002   -1.5982 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5623   -4.0889   -2.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0211   -5.0839   -1.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3516   -2.5464   -2.6630 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1751   -3.2079   -3.5719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0878   -1.4486   -1.9237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7104   -0.6738   -2.8987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0376   -0.6465   -1.1641 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6550    0.3321   -0.3910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3314    1.6216   -0.7761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7721    2.3247    0.2436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5830    2.7768    1.2375 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9439    1.7446    2.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7899    2.3737    3.2304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8354    3.4847    0.7995 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6351    4.8012    0.4231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5365    2.7384   -0.3200 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2304    1.6370    0.1471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4993    2.4024   -1.3409 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9461    3.6360   -1.7637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6232   -1.4269   -0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1310    1.5776    1.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2281    0.1464    2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2194    1.4904    0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.9858   -1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2734    0.4419   -1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172   -1.2541   -1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0129    1.1904   -0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062   -0.4882   -0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636    0.8886    1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9712   -2.8826    0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8093   -3.1816    1.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5778   -2.2053    0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494   -2.1552    3.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6587   -0.3459    3.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7313   -2.5514    3.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924   -1.2277    4.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1928   -0.2574    3.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0796   -1.3331    2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4804    1.8339    2.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5314    1.0408    4.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2454    2.3129    3.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7323    2.1029   -0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1292    2.8948   -2.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8417    2.7240   -4.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6040    2.8830   -4.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7702    0.2501   -4.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6855    0.5836   -3.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3152    2.3678   -2.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0714    1.9276   -0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5247    0.2665   -0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6410   -0.7344   -1.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1892   -0.9646    0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1801   -0.2406    1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4364   -2.2567    2.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4490   -3.1528    1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4045   -2.6039    1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4836   -3.3992    0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2204   -1.3097    0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5771   -4.3189   -1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7657   -3.3604   -2.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7568   -4.6102   -3.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193   -5.1217   -1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5346   -2.0730   -3.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2805   -4.1424   -3.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8215   -1.9066   -1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6704   -0.8941   -3.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3967   -0.1935   -1.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6006    1.5230   -1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9870    3.5558    1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4152    0.8497    1.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0007    1.5555    2.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5386    1.7565    3.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5309    3.4836    1.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4264    5.0515   -0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2512    3.4539   -0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0173    1.4949   -0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9518    1.9698   -2.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6637    4.0784   -2.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8665   -0.8932   -1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2553   -2.4415   -1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  6
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  8 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  6
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 47 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 32 56  1  0
 32  2  1  0
 43 34  1  0
 54 45  1  0
 29  4  1  0
 56  4  1  0
 13  7  1  0
 27 18  1  0
  1 57  1  0
  1 58  1  0
  3 59  1  0
  3 60  1  0
  5 61  1  0
  5 62  1  0
  6 63  1  0
  6 64  1  0
  7 65  1  1
  9 66  1  0
  9 67  1  0
  9 68  1  0
 10 69  1  0
 10 70  1  0
 11 71  1  0
 11 72  1  0
 12 73  1  0
 12 74  1  0
 14 75  1  0
 14 76  1  0
 14 77  1  0
 18 78  1  1
 20 79  1  1
 21 80  1  0
 21 81  1  0
 22 82  1  0
 23 83  1  6
 24 84  1  0
 25 85  1  1
 26 86  1  0
 27 87  1  6
 28 88  1  0
 29 89  1  1
 30 90  1  0
 30 91  1  0
 31 92  1  0
 31 93  1  0
 34 94  1  1
 36 95  1  1
 37 96  1  0
 37 97  1  0
 38 98  1  0
 39 99  1  6
 40100  1  0
 41101  1  1
 42102  1  0
 43103  1  6
 45104  1  6
 47105  1  1
 48106  1  0
 48107  1  0
 49108  1  0
 50109  1  1
 51110  1  0
 52111  1  6
 53112  1  0
 54113  1  6
 55114  1  0
 56115  1  0
 56116  1  0
M  END


  Mrv1652307202023142D          

 60 66  0  0  0  0            999 V2000
 9999.8119 9999.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.9596 9998.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0995 9996.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3851 9997.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.6691 9999.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3851 9996.3247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8140 9996.3247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.361810000.7718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.4673 9999.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9562 9995.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.934510001.5948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9562 9998.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5252 9996.3247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.934510003.2468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.791110003.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2417 9999.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5252 9997.9747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.359710004.0718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.504710002.8302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.505010000.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.505010004.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.067810001.6072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.792410004.4802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.075910003.2448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.5241 9998.4006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8119 9997.1538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10001.648110001.1823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.934510002.4198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8108 9998.8069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.8108 9997.9818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.5253 9997.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.2398 9997.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0995 9999.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3850 9998.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3850 9997.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0995 9997.5694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.237610000.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.523110000.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.5231 9999.2269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.2376 9998.8145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.9521 9999.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.952110000.0520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.362110003.2448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.647610002.8323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.647610002.0072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.362110001.5948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.076610002.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.076610002.8323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.504810003.2434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.790310002.8309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.790310002.0058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.504810001.5934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.219310002.0058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.219310002.8309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9562 9997.9754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.2417 9997.5629    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.2417 9996.7378    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.9562 9996.3254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.6707 9996.7378    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.6707 9997.5629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  9  2  0  0  0  0
 12 16  1  0  0  0  0
 15 19  1  0  0  0  0
 21 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  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
 45 46  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 55 60  1  0  0  0  0
 59 60  1  0  0  0  0
 49 54  1  0  0  0  0
 53 54  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 36  3  1  0  0  0  0
 36  4  1  1  0  0  0
 36 30  1  0  0  0  0
 30 26  1  1  0  0  0
 33 29  1  0  0  0  0
 29  1  1  6  0  0  0
 42  8  1  6  0  0  0
 39 29  1  0  0  0  0
 39 25  1  1  0  0  0
 32 40  1  0  0  0  0
 59  6  1  1  0  0  0
 58 10  1  6  0  0  0
 55 12  1  1  0  0  0
 57 13  1  1  0  0  0
 56 17  1  6  0  0  0
 11 53  1  0  0  0  0
 53 28  1  6  0  0  0
 52 20  1  6  0  0  0
 49 21  1  1  0  0  0
 51 22  1  1  0  0  0
 50 24  1  6  0  0  0
  8 46  1  0  0  0  0
 46 27  1  6  0  0  0
 45 11  1  6  0  0  0
 44 14  1  1  0  0  0
 48 15  1  1  0  0  0
 43 18  1  6  0  0  0
 42  5  1  0  0  0  0
  2  5  1  0  0  0  0
 40  2  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0034945

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]2([H])O[C@@]23C[C@]4(CC2=C)CC[C@]2([H])[C@@](C)(CCC[C@@]2(C)[C@]4([H])CC3)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1

> <INCHI_KEY>
UEDUENGHJMELGK-HYDKPPNVSA-N

> <FORMULA>
C38H60O18

> <MOLECULAR_WEIGHT>
804.88

> <EXACT_MASS>
804.377965092

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
81.28519610991565

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,4S,5R,9S,10R,13S)-13-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate

> <ALOGPS_LOGP>
-1.20

> <JCHEM_LOGP>
-2.161208385333333

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.308191996873678

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.841073042119964

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775957536793

> <JCHEM_POLAR_SURFACE_AREA>
294.98

> <JCHEM_REFRACTIVITY>
186.14949999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,4S,5R,9S,10R,13S)-13-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034945
     RDKit          3D
Stevioside
116122  0  0  0  0  0  0  0  0999 V2000
   -2.4133    0.5611    1.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7576   -0.0346    0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6080    0.6938   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3342   -0.5408   -0.1490 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5384   -0.3185   -0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7694    0.1635   -0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6414    0.1029    1.2300 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9957   -1.2192    1.6118 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6168   -2.4002    0.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0409   -1.3116    3.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -1.4759    3.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4604   -0.7083    2.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8468    0.4571    2.0132 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5148    1.4851    3.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937    1.0613    1.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2287    2.2552    1.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5623    0.4247    0.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5597    1.0590   -0.6459 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2402    1.0819   -2.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1622    1.9617   -2.5960 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8260    2.2329   -4.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8333    1.0489   -4.7791 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5668    1.4128   -2.5202 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4296    2.4237   -2.9358 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9512    1.0145   -1.1239 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1058    0.2435   -1.1525 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 20-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUL-20         0                                  
HETATM    1  C   UNK     0    8666.3168665.985   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8670.3258663.673   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8664.9868660.578   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8663.6528661.346   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8671.6498665.997   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0    8663.6528659.806   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    8666.3198659.806   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8671.0758668.107   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0    8673.1398666.394   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    8660.9858658.266   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8668.4118669.644   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    8660.9858664.426   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0    8658.3148659.806   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0    8668.4118672.727   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0    8673.7438672.724   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0    8659.6518665.198   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0    8658.3148662.886   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0    8671.0718674.267   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0    8675.0758671.950   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0    8665.7438668.104   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0    8665.7438674.264   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0    8663.0608669.667   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0    8664.4128675.030   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0    8663.0758672.724   0.000  0.00  0.00           O+0
HETATM   25  H   UNK     0    8667.6458663.681   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0    8666.3168661.354   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0    8669.7438668.874   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0    8668.4118671.184   0.000  0.00  0.00           H+0
HETATM   29  C   UNK     0    8666.3138664.440   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8666.3138662.899   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8667.6478662.130   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8668.9818662.899   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8664.9868665.210   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8663.6528664.440   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    8663.6528662.899   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    8664.9868662.130   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0    8668.9778667.534   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0    8667.6438666.764   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0    8667.6438665.224   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0    8668.9778664.454   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0    8670.3118665.224   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0    8670.3118666.764   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0    8671.0768672.724   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0    8669.7428671.954   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0    8669.7428670.413   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0    8671.0768669.644   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0    8672.4108670.413   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0    8672.4108671.954   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0    8665.7428672.721   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0    8664.4098671.951   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0    8664.4098670.411   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0    8665.7428669.641   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0    8667.0768670.411   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0    8667.0768671.951   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0    8660.9858662.887   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0    8659.6518662.117   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0    8659.6518660.577   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0    8660.9858659.807   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0    8662.3198660.577   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0    8662.3198662.117   0.000  0.00  0.00           O+0
CONECT    1   29                                                            
CONECT    2    5   40                                                       
CONECT    3    6    7   36                                                  
CONECT    4   36                                                            
CONECT    5    9   42    2                                                  
CONECT    6    3   59                                                       
CONECT    7    3                                                            
CONECT    8   42   46                                                       
CONECT    9    5                                                            
CONECT   10   58                                                            
CONECT   11   53   45                                                       
CONECT   12   16   55                                                       
CONECT   13   57                                                            
CONECT   14   44                                                            
CONECT   15   19   48                                                       
CONECT   16   12                                                            
CONECT   17   56                                                            
CONECT   18   43                                                            
CONECT   19   15                                                            
CONECT   20   52                                                            
CONECT   21   23   49                                                       
CONECT   22   51                                                            
CONECT   23   21                                                            
CONECT   24   50                                                            
CONECT   25   39                                                            
CONECT   26   30                                                            
CONECT   27   46                                                            
CONECT   28   53                                                            
CONECT   29   30   33    1   39                                             
CONECT   30   29   31   36   26                                             
CONECT   31   30   32                                                       
CONECT   32   31   40                                                       
CONECT   33   34   29                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35    3    4   30                                             
CONECT   37   38   42                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   29   25                                             
CONECT   40   39   41   32    2                                             
CONECT   41   40   42                                                       
CONECT   42   37   41    8    5                                             
CONECT   43   44   48   18                                                  
CONECT   44   43   45   14                                                  
CONECT   45   44   46   11                                                  
CONECT   46   45   47    8   27                                             
CONECT   47   46   48                                                       
CONECT   48   43   47   15                                                  
CONECT   49   50   54   21                                                  
CONECT   50   49   51   24                                                  
CONECT   51   50   52   22                                                  
CONECT   52   51   53   20                                                  
CONECT   53   52   54   11   28                                             
CONECT   54   49   53                                                       
CONECT   55   56   60   12                                                  
CONECT   56   55   57   17                                                  
CONECT   57   56   58   13                                                  
CONECT   58   57   59   10                                                  
CONECT   59   58   60    6                                                  
CONECT   60   55   59                                                       
MASTER        0    0    0    0    0    0    0    0   60    0  132    0
END

COMPND    HMDB0034945
HETATM    1  C1  UNL     1      -2.413   0.561   1.567  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.758  -0.035   0.586  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.608   0.694  -0.113  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.334  -0.541  -0.149  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.538  -0.319  -0.975  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.769   0.163  -0.263  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.641   0.103   1.230  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.996  -1.219   1.612  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.617  -2.400   0.937  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.041  -1.312   3.118  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.468  -1.476   3.576  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.460  -0.708   2.756  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.847   0.457   2.013  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.515   1.485   3.110  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.894   1.061   1.164  1.00  0.00           C  
HETATM   16  O1  UNL     1       5.229   2.255   1.369  1.00  0.00           O  
HETATM   17  O2  UNL     1       5.562   0.425   0.135  1.00  0.00           O  
HETATM   18  C16 UNL     1       6.560   1.059  -0.646  1.00  0.00           C  
HETATM   19  O3  UNL     1       6.240   1.082  -2.001  1.00  0.00           O  
HETATM   20  C17 UNL     1       7.162   1.962  -2.596  1.00  0.00           C  
HETATM   21  C18 UNL     1       6.826   2.233  -4.038  1.00  0.00           C  
HETATM   22  O4  UNL     1       6.833   1.049  -4.779  1.00  0.00           O  
HETATM   23  C19 UNL     1       8.567   1.413  -2.520  1.00  0.00           C  
HETATM   24  O5  UNL     1       9.430   2.424  -2.936  1.00  0.00           O  
HETATM   25  C20 UNL     1       8.951   1.014  -1.124  1.00  0.00           C  
HETATM   26  O6  UNL     1      10.106   0.243  -1.152  1.00  0.00           O  
HETATM   27  C21 UNL     1       7.821   0.215  -0.504  1.00  0.00           C  
HETATM   28  O7  UNL     1       8.061  -0.004   0.860  1.00  0.00           O  
HETATM   29  C22 UNL     1       0.522  -1.049   1.230  1.00  0.00           C  
HETATM   30  C23 UNL     1      -0.224  -2.277   1.619  1.00  0.00           C  
HETATM   31  C24 UNL     1      -1.561  -2.475   0.961  1.00  0.00           C  
HETATM   32  C25 UNL     1      -1.865  -1.356  -0.033  1.00  0.00           C  
HETATM   33  O8  UNL     1      -2.911  -1.639  -0.819  1.00  0.00           O  
HETATM   34  C26 UNL     1      -4.192  -1.618  -0.380  1.00  0.00           C  
HETATM   35  O9  UNL     1      -4.769  -2.904  -0.364  1.00  0.00           O  
HETATM   36  C27 UNL     1      -4.829  -3.500  -1.598  1.00  0.00           C  
HETATM   37  C28 UNL     1      -3.562  -4.089  -2.113  1.00  0.00           C  
HETATM   38  O10 UNL     1      -3.021  -5.084  -1.306  1.00  0.00           O  
HETATM   39  C29 UNL     1      -5.352  -2.546  -2.663  1.00  0.00           C  
HETATM   40  O11 UNL     1      -6.175  -3.208  -3.572  1.00  0.00           O  
HETATM   41  C30 UNL     1      -6.088  -1.449  -1.924  1.00  0.00           C  
HETATM   42  O12 UNL     1      -6.710  -0.674  -2.899  1.00  0.00           O  
HETATM   43  C31 UNL     1      -5.038  -0.646  -1.164  1.00  0.00           C  
HETATM   44  O13 UNL     1      -5.655   0.332  -0.391  1.00  0.00           O  
HETATM   45  C32 UNL     1      -5.331   1.622  -0.776  1.00  0.00           C  
HETATM   46  O14 UNL     1      -4.772   2.325   0.244  1.00  0.00           O  
HETATM   47  C33 UNL     1      -5.583   2.777   1.238  1.00  0.00           C  
HETATM   48  C34 UNL     1      -5.944   1.745   2.289  1.00  0.00           C  
HETATM   49  O15 UNL     1      -6.790   2.374   3.230  1.00  0.00           O  
HETATM   50  C35 UNL     1      -6.835   3.485   0.799  1.00  0.00           C  
HETATM   51  O16 UNL     1      -6.635   4.801   0.423  1.00  0.00           O  
HETATM   52  C36 UNL     1      -7.537   2.738  -0.320  1.00  0.00           C  
HETATM   53  O17 UNL     1      -8.230   1.637   0.147  1.00  0.00           O  
HETATM   54  C37 UNL     1      -6.499   2.402  -1.341  1.00  0.00           C  
HETATM   55  O18 UNL     1      -5.946   3.636  -1.764  1.00  0.00           O  
HETATM   56  C38 UNL     1      -0.623  -1.427  -0.963  1.00  0.00           C  
HETATM   57  H1  UNL     1      -2.131   1.578   1.875  1.00  0.00           H  
HETATM   58  H2  UNL     1      -3.228   0.146   2.141  1.00  0.00           H  
HETATM   59  H3  UNL     1      -0.219   1.490   0.510  1.00  0.00           H  
HETATM   60  H4  UNL     1      -0.910   0.986  -1.123  1.00  0.00           H  
HETATM   61  H5  UNL     1       1.273   0.442  -1.761  1.00  0.00           H  
HETATM   62  H6  UNL     1       1.717  -1.254  -1.585  1.00  0.00           H  
HETATM   63  H7  UNL     1       3.013   1.190  -0.597  1.00  0.00           H  
HETATM   64  H8  UNL     1       3.606  -0.488  -0.653  1.00  0.00           H  
HETATM   65  H9  UNL     1       1.864   0.889   1.483  1.00  0.00           H  
HETATM   66  H10 UNL     1       1.971  -2.883   0.177  1.00  0.00           H  
HETATM   67  H11 UNL     1       2.809  -3.182   1.714  1.00  0.00           H  
HETATM   68  H12 UNL     1       3.578  -2.205   0.438  1.00  0.00           H  
HETATM   69  H13 UNL     1       1.449  -2.155   3.518  1.00  0.00           H  
HETATM   70  H14 UNL     1       1.659  -0.346   3.508  1.00  0.00           H  
HETATM   71  H15 UNL     1       3.731  -2.551   3.507  1.00  0.00           H  
HETATM   72  H16 UNL     1       3.492  -1.228   4.656  1.00  0.00           H  
HETATM   73  H17 UNL     1       5.193  -0.257   3.486  1.00  0.00           H  
HETATM   74  H18 UNL     1       5.080  -1.333   2.082  1.00  0.00           H  
HETATM   75  H19 UNL     1       2.480   1.834   2.909  1.00  0.00           H  
HETATM   76  H20 UNL     1       3.531   1.041   4.116  1.00  0.00           H  
HETATM   77  H21 UNL     1       4.245   2.313   3.113  1.00  0.00           H  
HETATM   78  H22 UNL     1       6.732   2.103  -0.337  1.00  0.00           H  
HETATM   79  H23 UNL     1       7.129   2.895  -2.025  1.00  0.00           H  
HETATM   80  H24 UNL     1       5.842   2.724  -4.161  1.00  0.00           H  
HETATM   81  H25 UNL     1       7.604   2.883  -4.459  1.00  0.00           H  
HETATM   82  H26 UNL     1       6.770   0.250  -4.220  1.00  0.00           H  
HETATM   83  H27 UNL     1       8.685   0.584  -3.248  1.00  0.00           H  
HETATM   84  H28 UNL     1      10.315   2.368  -2.464  1.00  0.00           H  
HETATM   85  H29 UNL     1       9.071   1.928  -0.518  1.00  0.00           H  
HETATM   86  H30 UNL     1      10.525   0.267  -0.233  1.00  0.00           H  
HETATM   87  H31 UNL     1       7.641  -0.734  -1.044  1.00  0.00           H  
HETATM   88  H32 UNL     1       8.189  -0.965   0.995  1.00  0.00           H  
HETATM   89  H33 UNL     1       0.180  -0.241   1.949  1.00  0.00           H  
HETATM   90  H34 UNL     1      -0.436  -2.257   2.730  1.00  0.00           H  
HETATM   91  H35 UNL     1       0.449  -3.153   1.495  1.00  0.00           H  
HETATM   92  H36 UNL     1      -2.404  -2.604   1.656  1.00  0.00           H  
HETATM   93  H37 UNL     1      -1.484  -3.399   0.351  1.00  0.00           H  
HETATM   94  H38 UNL     1      -4.220  -1.310   0.682  1.00  0.00           H  
HETATM   95  H39 UNL     1      -5.577  -4.319  -1.533  1.00  0.00           H  
HETATM   96  H40 UNL     1      -2.766  -3.360  -2.360  1.00  0.00           H  
HETATM   97  H41 UNL     1      -3.757  -4.610  -3.099  1.00  0.00           H  
HETATM   98  H42 UNL     1      -2.019  -5.122  -1.427  1.00  0.00           H  
HETATM   99  H43 UNL     1      -4.535  -2.073  -3.241  1.00  0.00           H  
HETATM  100  H44 UNL     1      -6.281  -4.142  -3.240  1.00  0.00           H  
HETATM  101  H45 UNL     1      -6.821  -1.907  -1.228  1.00  0.00           H  
HETATM  102  H46 UNL     1      -7.670  -0.894  -3.001  1.00  0.00           H  
HETATM  103  H47 UNL     1      -4.397  -0.193  -1.949  1.00  0.00           H  
HETATM  104  H48 UNL     1      -4.601   1.523  -1.613  1.00  0.00           H  
HETATM  105  H49 UNL     1      -4.987   3.556   1.803  1.00  0.00           H  
HETATM  106  H50 UNL     1      -6.415   0.850   1.885  1.00  0.00           H  
HETATM  107  H51 UNL     1      -5.001   1.555   2.859  1.00  0.00           H  
HETATM  108  H52 UNL     1      -7.539   1.757   3.458  1.00  0.00           H  
HETATM  109  H53 UNL     1      -7.531   3.484   1.670  1.00  0.00           H  
HETATM  110  H54 UNL     1      -7.426   5.052  -0.148  1.00  0.00           H  
HETATM  111  H55 UNL     1      -8.251   3.454  -0.784  1.00  0.00           H  
HETATM  112  H56 UNL     1      -9.017   1.495  -0.457  1.00  0.00           H  
HETATM  113  H57 UNL     1      -6.952   1.970  -2.230  1.00  0.00           H  
HETATM  114  H58 UNL     1      -6.664   4.078  -2.290  1.00  0.00           H  
HETATM  115  H59 UNL     1      -0.867  -0.893  -1.888  1.00  0.00           H  
HETATM  116  H60 UNL     1      -0.255  -2.441  -1.073  1.00  0.00           H  
CONECT    1    2    2   57   58
CONECT    2    3   32
CONECT    3    4   59   60
CONECT    4    5   29   56
CONECT    5    6   61   62
CONECT    6    7   63   64
CONECT    7    8   13   65
CONECT    8    9   10   29
CONECT    9   66   67   68
CONECT   10   11   69   70
CONECT   11   12   71   72
CONECT   12   13   73   74
CONECT   13   14   15
CONECT   14   75   76   77
CONECT   15   16   16   17
CONECT   17   18
CONECT   18   19   27   78
CONECT   19   20
CONECT   20   21   23   79
CONECT   21   22   80   81
CONECT   22   82
CONECT   23   24   25   83
CONECT   24   84
CONECT   25   26   27   85
CONECT   26   86
CONECT   27   28   87
CONECT   28   88
CONECT   29   30   89
CONECT   30   31   90   91
CONECT   31   32   92   93
CONECT   32   33   56
CONECT   33   34
CONECT   34   35   43   94
CONECT   35   36
CONECT   36   37   39   95
CONECT   37   38   96   97
CONECT   38   98
CONECT   39   40   41   99
CONECT   40  100
CONECT   41   42   43  101
CONECT   42  102
CONECT   43   44  103
CONECT   44   45
CONECT   45   46   54  104
CONECT   46   47
CONECT   47   48   50  105
CONECT   48   49  106  107
CONECT   49  108
CONECT   50   51   52  109
CONECT   51  110
CONECT   52   53   54  111
CONECT   53  112
CONECT   54   55  113
CONECT   55  114
CONECT   56  115  116
END

HMDB0034945
     RDKit          3D
Stevioside
116122  0  0  0  0  0  0  0  0999 V2000
   -2.4133    0.5611    1.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7576   -0.0346    0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6080    0.6938   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3342   -0.5408   -0.1490 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5384   -0.3185   -0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7694    0.1635   -0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6414    0.1029    1.2300 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9957   -1.2192    1.6118 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6168   -2.4002    0.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0409   -1.3116    3.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -1.4759    3.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4604   -0.7083    2.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8468    0.4571    2.0132 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5148    1.4851    3.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937    1.0613    1.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2287    2.2552    1.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5623    0.4247    0.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5597    1.0590   -0.6459 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2402    1.0819   -2.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1622    1.9617   -2.5960 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8260    2.2329   -4.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8333    1.0489   -4.7791 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5668    1.4128   -2.5202 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4296    2.4237   -2.9358 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9512    1.0145   -1.1239 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1058    0.2435   -1.1525 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8215    0.2155   -0.5041 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0614   -0.0041    0.8603 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5220   -1.0488    1.2304 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2237   -2.2767    1.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5609   -2.4752    0.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8645   -1.3563   -0.0330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9115   -1.6386   -0.8192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1915   -1.6178   -0.3802 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7686   -2.9043   -0.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8292   -3.5002   -1.5982 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5623   -4.0889   -2.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0211   -5.0839   -1.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3516   -2.5464   -2.6630 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1751   -3.2079   -3.5719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0878   -1.4486   -1.9237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7104   -0.6738   -2.8987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0376   -0.6465   -1.1641 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6550    0.3321   -0.3910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3314    1.6216   -0.7761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7721    2.3247    0.2436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5830    2.7768    1.2375 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9439    1.7446    2.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7899    2.3737    3.2304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8354    3.4847    0.7995 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6351    4.8012    0.4231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5365    2.7384   -0.3200 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2304    1.6370    0.1471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4993    2.4024   -1.3409 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9461    3.6360   -1.7637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6232   -1.4269   -0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1310    1.5776    1.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2281    0.1464    2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2194    1.4904    0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.9858   -1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2734    0.4419   -1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172   -1.2541   -1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0129    1.1904   -0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062   -0.4882   -0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636    0.8886    1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9712   -2.8826    0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8093   -3.1816    1.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5778   -2.2053    0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494   -2.1552    3.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6587   -0.3459    3.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7313   -2.5514    3.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924   -1.2277    4.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1928   -0.2574    3.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0796   -1.3331    2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4804    1.8339    2.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5314    1.0408    4.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2454    2.3129    3.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7323    2.1029   -0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1292    2.8948   -2.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8417    2.7240   -4.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6040    2.8830   -4.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7702    0.2501   -4.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6855    0.5836   -3.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3152    2.3678   -2.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0714    1.9276   -0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5247    0.2665   -0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6410   -0.7344   -1.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1892   -0.9646    0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1801   -0.2406    1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4364   -2.2567    2.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4490   -3.1528    1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4045   -2.6039    1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4836   -3.3992    0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2204   -1.3097    0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5771   -4.3189   -1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7657   -3.3604   -2.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7568   -4.6102   -3.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193   -5.1217   -1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5346   -2.0730   -3.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2805   -4.1424   -3.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8215   -1.9066   -1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6704   -0.8941   -3.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3967   -0.1935   -1.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6006    1.5230   -1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9870    3.5558    1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4152    0.8497    1.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0007    1.5555    2.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5386    1.7565    3.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5309    3.4836    1.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4264    5.0515   -0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2512    3.4539   -0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0173    1.4949   -0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9518    1.9698   -2.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6637    4.0784   -2.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8665   -0.8932   -1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2553   -2.4415   -1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  6
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  8 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  6
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 47 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 32 56  1  0
 32  2  1  0
 43 34  1  0
 54 45  1  0
 29  4  1  0
 56  4  1  0
 13  7  1  0
 27 18  1  0
  1 57  1  0
  1 58  1  0
  3 59  1  0
  3 60  1  0
  5 61  1  0
  5 62  1  0
  6 63  1  0
  6 64  1  0
  7 65  1  1
  9 66  1  0
  9 67  1  0
  9 68  1  0
 10 69  1  0
 10 70  1  0
 11 71  1  0
 11 72  1  0
 12 73  1  0
 12 74  1  0
 14 75  1  0
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 14 77  1  0
 18 78  1  1
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 21 80  1  0
 21 81  1  0
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 34 94  1  1
 36 95  1  1
 37 96  1  0
 37 97  1  0
 38 98  1  0
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 40100  1  0
 41101  1  1
 42102  1  0
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 47105  1  1
 48106  1  0
 48107  1  0
 49108  1  0
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 52111  1  6
 53112  1  0
 54113  1  6
 55114  1  0
 56115  1  0
 56116  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
13-[(2-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy]kaur-16-en-18-Oic acid beta-D-glucopyranosyl ester	ChEBI
Steviosin	ChEBI
13-[(2-O-b-D-Glucopyranosyl-b-D-glucopyranosyl)oxy]kaur-16-en-18-Oate b-D-glucopyranosyl ester	Generator
13-[(2-O-b-D-Glucopyranosyl-b-D-glucopyranosyl)oxy]kaur-16-en-18-Oic acid b-D-glucopyranosyl ester	Generator
13-[(2-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy]kaur-16-en-18-Oate beta-D-glucopyranosyl ester	Generator
13-[(2-O-Β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]kaur-16-en-18-Oate β-D-glucopyranosyl ester	Generator
13-[(2-O-Β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]kaur-16-en-18-Oic acid β-D-glucopyranosyl ester	Generator
Steviol glycoside	HMDB
1,2-Stevioside	HMDB
Stevioside	HMDB

Chemical Formula

C₃₈H₆₀O₁₈

Average Molecular Weight

804.88

Monoisotopic Molecular Weight

804.377965092

IUPAC Name

(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,4S,5R,9S,10R,13S)-13-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate

Traditional Name

CAS Registry Number

57817-89-7

SMILES

[H][C@@]1(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]2([H])O[C@@]23C[C@]4(CC2=C)CC[C@]2([H])[C@@](C)(CCC[C@@]2(C)[C@]4([H])CC3)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1

InChI Key

UEDUENGHJMELGK-HYDKPPNVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steviol glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically linked to a steviol (a diterpenoid based on a 13-Hydroxykaur-16-en-18-oic acid) moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Steviol glycosides

Alternative Parents

Substituents

Steviol glycoside
Diterpenoid
Kaurane diterpenoid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Fatty acyl
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Polyol
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Primary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Carbonyl group
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

diterpene glycoside (CHEBI:9271 )
Kaurenes (C09189 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0034945)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034945)

Source

Endogenous

Endogenous (HMDB: HMDB0034945)

Animal

Animal (HMDB: HMDB0034945)

Exogenous

Food

Food (HMDB: HMDB0034945)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034945)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034945)

Cellular process

Cell signaling (HMDB: HMDB0034945)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034945)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034945)

Nutrient

Nutrient (HMDB: HMDB0034945)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034945)

Emulsifier (HMDB: HMDB0034945)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	238 - 239 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1.25 mg/mL	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.51 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-2.2	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	11.84	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	294.98 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	186.15 m³·mol⁻¹	ChemAxon
Polarizability	81.29 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]-	288.598	30932474
DeepCCS	[M+Na]+	262.531	30932474
AllCCS	[M+H]+	265.2	32859911
AllCCS	[M+H-H2O]+	265.4	32859911
AllCCS	[M+NH4]+	264.9	32859911
AllCCS	[M+Na]+	264.8	32859911
AllCCS	[M-H]-	253.2	32859911
AllCCS	[M+Na-2H]-	257.8	32859911
AllCCS	[M+HCOO]-	262.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Stevioside	[H][C@@]1(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]2([H])O[C@@]23C[C@]4(CC2=C)CC[C@]2([H])[C@@](C)(CCC[C@@]2(C)[C@]4([H])CC3)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	3584.4	Standard polar	33892256
Stevioside	[H][C@@]1(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]2([H])O[C@@]23C[C@]4(CC2=C)CC[C@]2([H])[C@@](C)(CCC[C@@]2(C)[C@]4([H])CC3)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5696.6	Standard non polar	33892256
Stevioside	[H][C@@]1(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]2([H])O[C@@]23C[C@]4(CC2=C)CC[C@]2([H])[C@@](C)(CCC[C@@]2(C)[C@]4([H])CC3)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	6024.9	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 - Stevioside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stevioside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stevioside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stevioside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stevioside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stevioside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stevioside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stevioside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stevioside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stevioside GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stevioside 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 - Stevioside 10V, Negative-QTOF	splash10-0udi-0200107590-c5b4671c3a625d819a1c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stevioside 20V, Negative-QTOF	splash10-08fu-5200204900-b63b39c609f2c02b0f7f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stevioside 40V, Negative-QTOF	splash10-052f-9100227200-3977f8c0e12dc6425032	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stevioside 10V, Positive-QTOF	splash10-0bvl-0104908260-7aad2a6eaace15a8e8ff	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stevioside 20V, Positive-QTOF	splash10-0udi-1328904010-47226ffd85ba0b3b976f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stevioside 40V, Positive-QTOF	splash10-0a59-9202101100-c6f23e9023704b67fc8d	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Stevioside

METLIN ID

Not Available

PubChem Compound

442089

PDB ID

Not Available

ChEBI ID

9271

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1023901

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 ]
Brandle JE, Telmer PG: Steviol glycoside biosynthesis. Phytochemistry. 2007 Jul;68(14):1855-63. doi: 10.1016/j.phytochem.2007.02.010. Epub 2007 Mar 29. [PubMed:17397883 ]
Risso D, Morini G, Pagani L, Quagliariello A, Giuliani C, De Fanti S, Sazzini M, Luiselli D, Tofanelli S: Genetic signature of differential sensitivity to stevioside in the Italian population. Genes Nutr. 2014 May;9(3):401. doi: 10.1007/s12263-014-0401-y. Epub 2014 Apr 6. [PubMed:24705770 ]
(). 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.

Enzymes

Enzyme Details

1. Taste receptor type 2 member 4

General function:: Involved in G-protein coupled receptor activity
Specific function:: Gustducin-coupled receptor for denatonium and N(6)- propyl-2-thiouracil implicated in the perception of bitter compounds in the oral cavity and the gastrointestinal tract. Signals through PLCB2 and the calcium-regulated cation channel TRPM5. In airway epithelial cells, binding of denatonium increases the intracellular calcium ion concentration and stimulates ciliary beat frequency
Gene Name:: TAS2R4
Uniprot ID:: Q9NYW5
Molecular weight:: 33840.2

Enzyme Details

2. Taste receptor type 1 member 3

General function:: Involved in G-protein coupled receptor activity
Specific function:: Putative taste receptor. TAS1R1/TAS1R3 responds to the umami taste stimulus (the taste of monosodium glutamate). TAS1R2/TAS1R3 recognizes diverse natural and synthetic sweeteners. TAS1R3 is essential for the recognition and response to the disaccharide trehalose. Sequence differences within and between species can significantly influence the selectivity and specificity of taste responses
Gene Name:: TAS1R3
Uniprot ID:: Q7RTX0
Molecular weight:: 93385.2

Enzyme Details

3. Taste receptor type 1 member 2

General function:: Involved in G-protein coupled receptor activity
Specific function:: Putative taste receptor. TAS1R2/TAS1R3 recognizes diverse natural and synthetic sweeteners
Gene Name:: TAS1R2
Uniprot ID:: Q8TE23
Molecular weight:: 95182.5

Enzyme Details

4. Taste receptor type 2 member 14

General function:: Not Available
Specific function:: Receptor that may play a role in the perception of bitterness and is gustducin-linked. May play a role in sensing the chemical composition of the gastrointestinal content. The activity of this receptor may stimulate alpha gustducin, mediate PLC-beta-2 activation and lead to the gating of TRPM5
Gene Name:: TAS2R14
Uniprot ID:: Q9NYV8
Molecular weight:: 36.0

Showing metabocard for Stevioside (HMDB0034945)

MOL for HMDB0034945 (Stevioside)

3D MOL for HMDB0034945 (Stevioside)

3D SDF for HMDB0034945 (Stevioside)

3D-SDF for HMDB0034945 (Stevioside)

PDB for HMDB0034945 (Stevioside)

3D PDB for HMDB0034945 (Stevioside)

SMILES for HMDB0034945 (Stevioside)

INCHI for HMDB0034945 (Stevioside)

Structure for HMDB0034945 (Stevioside)

3D Structure for HMDB0034945 (Stevioside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes