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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:52:57 UTC

Update Date

2022-07-19 22:09:52 UTC

HMDB ID

HMDB0034949

Secondary Accession Numbers

HMDB34949

Metabolite Identification

Common Name

Rebaudioside B

Description

Rebaudioside B, also known as stevioside A4, 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. Rebaudioside B, is found in minute quantities in stevia extracts, however, it is suspected that rebaudioside B is a byproduct of the isolation technique (doi:10.4141/P97-114). Rebaudioside B binds to the T1R2 and T1R3 (sweet) receptors as well as the T2R4 and T2R14 (bitter) receptors (PMID: 24705770 ). Rebaudioside B is not an endogenously occurring human metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Rebaudioside B 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


  Mrv0541 05061308092D          

 56 62  0  0  0  0            999 V2000
    0.0436    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4702    1.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4489   -0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0720    1.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4041   -0.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    2.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2664    1.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3208    0.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948   -0.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976    2.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796    0.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8302    7.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3842    1.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156    4.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8139    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    0.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0934    6.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9316    2.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    4.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9584    0.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8885    1.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964    7.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027    3.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6890    4.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332    6.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501    3.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803    6.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0264    3.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0478    4.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949    3.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6905    5.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6554    3.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5949    3.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4601   -0.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7096    1.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7639    0.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2894    0.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    1.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8773    7.9582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131    1.0756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1627    5.4058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5493    8.0398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1264    3.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7361    5.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0230    7.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2211    4.6656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1945    6.1543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764    4.5880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1916    0.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4248   -1.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0463    5.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1079    2.4551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3317    3.3874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376    4.7451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8317    3.0978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5478    2.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  4  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 16  1  2  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20  5  1  0  0  0  0
 21  6  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 24  1  0  0  0  0
 30 29  1  0  0  0  0
 31 27  1  0  0  0  0
 32 28  1  0  0  0  0
 33 30  1  0  0  0  0
 35  2  1  0  0  0  0
 35  7  1  0  0  0  0
 35 20  1  0  0  0  0
 35 21  1  0  0  0  0
 36  3  1  0  0  0  0
 36  8  1  0  0  0  0
 36 20  1  0  0  0  0
 36 34  1  0  0  0  0
 37  9  1  0  0  0  0
 37 11  1  0  0  0  0
 37 15  1  0  0  0  0
 37 21  1  0  0  0  0
 38 10  1  0  0  0  0
 38 15  1  0  0  0  0
 38 16  1  0  0  0  0
 39 12  1  0  0  0  0
 40 13  1  0  0  0  0
 41 14  1  0  0  0  0
 42 22  1  0  0  0  0
 43 23  1  0  0  0  0
 44 24  1  0  0  0  0
 45 25  1  0  0  0  0
 46 26  1  0  0  0  0
 47 27  1  0  0  0  0
 48 28  1  0  0  0  0
 49 34  2  0  0  0  0
 50 34  1  0  0  0  0
 51 17  1  0  0  0  0
 51 31  1  0  0  0  0
 52 18  1  0  0  0  0
 52 32  1  0  0  0  0
 53 19  1  0  0  0  0
 53 33  1  0  0  0  0
 54 29  1  0  0  0  0
 54 31  1  0  0  0  0
 55 30  1  0  0  0  0
 55 32  1  0  0  0  0
 56 33  1  0  0  0  0
 56 38  1  0  0  0  0
M  END

HMDB0034949
     RDKit          3D
Rebaudioside B
116122  0  0  0  0  0  0  0  0999 V2000
   -0.6465   -0.4578   -1.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0142    0.1360   -0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0230    1.2963   -0.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8167    0.8419    0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7743    1.8466    1.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0894    1.1878    1.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5706    0.4519    0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0310    0.2081    0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6575    1.5711   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6598   -0.0655    1.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9840   -0.0629    2.7307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0185   -0.3171    1.7156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4575   -0.7687   -0.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4451   -1.6249   -1.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0276   -1.1874   -1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7163   -0.7716    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1757   -1.9515    1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2725   -0.5487    0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6918   -1.4077    1.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1827   -1.4293    1.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733   -0.0701    0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094    0.1791    1.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6387   -0.5230    0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4044   -0.9907    1.8087 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484   -0.1187    2.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8804   -0.7197    3.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8616    0.1444    4.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5015   -0.0263    1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4833   -0.8928    1.6745 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9121   -0.4391   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368   -1.7830   -0.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2082   -2.5435   -1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9177   -3.6125   -0.5674 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4609   -4.3772   -1.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6219   -3.7110   -2.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1327   -4.5522   -3.2694 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4484   -4.9278   -2.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0561   -5.5692   -3.5733 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369   -3.8693   -3.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4569   -4.4857   -3.6603 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228   -3.0849   -1.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3297   -3.9689   -1.0329 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5766    0.3224   -0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8107    1.5549    0.3563 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524    2.6493   -0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236    3.3935    0.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8774    4.5589    0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6378    5.1921    1.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9312    6.3757    1.9887 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285    5.5538   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489    6.5188   -0.6842 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2334    4.8017   -1.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2637    4.5145   -2.2990 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7221    3.4797   -0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5136    3.8129    0.3409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6099    0.9078    1.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0841   -0.0912   -2.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382   -1.2829   -1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6920    1.1917   -1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5358    2.2541   -0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4061    2.5462    1.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0800    2.4895    0.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7645    0.5290    2.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7647    1.9696    1.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3400    1.0942   -0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7041    1.3654   -0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6691    2.2159    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1073    2.0239   -0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4231   -1.2320    1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0586   -0.2782   -1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2257   -1.4451   -0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4821   -2.6820   -0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6632   -1.7894   -2.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3791   -2.0570   -1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7459   -0.3707   -1.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8740   -1.8911    2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2699   -2.1007    1.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7657   -2.8649    0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510   -0.9845   -0.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0162   -2.4637    1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784   -1.0620    2.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866   -2.1651    0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7408   -1.7596    2.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3551   -1.3657    0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734    0.8792    2.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0402   -0.6835    4.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2838   -1.7215    3.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9432    0.0124    5.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8504    1.0172    1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3568   -0.5051    1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5486   -0.1381   -0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7810   -1.9001   -1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9250   -5.2733   -1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2432   -2.8184   -2.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4355   -3.4894   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0337   -4.8935   -3.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8537   -5.6963   -1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0938   -6.5393   -3.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0687   -3.1749   -3.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7191   -3.8307   -3.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061308092D          

 56 62  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0034949

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCCC(C)(C1CCC13CC(=C)C(C1)(CCC23)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O)C(O)=O

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

> <INCHI_KEY>
DRSKVOAJKLUMCL-UHFFFAOYSA-N

> <FORMULA>
C38H60O18

> <MOLECULAR_WEIGHT>
804.8722

> <EXACT_MASS>
804.377965116

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
83.20573403510213

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
13-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid

> <ALOGPS_LOGP>
-1.06

> <JCHEM_LOGP>
-1.6639759376666663

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.880022278096908

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.59047782699569

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775752817795

> <JCHEM_POLAR_SURFACE_AREA>
294.98

> <JCHEM_REFRACTIVITY>
186.13160000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034949
     RDKit          3D
Rebaudioside B
116122  0  0  0  0  0  0  0  0999 V2000
   -0.6465   -0.4578   -1.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0142    0.1360   -0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0230    1.2963   -0.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8167    0.8419    0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7743    1.8466    1.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0894    1.1878    1.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5706    0.4519    0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0310    0.2081    0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6575    1.5711   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6598   -0.0655    1.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9840   -0.0629    2.7307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0185   -0.3171    1.7156 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4451   -1.6249   -1.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0276   -1.1874   -1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7163   -0.7716    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1757   -1.9515    1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2725   -0.5487    0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1827   -1.4293    1.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733   -0.0701    0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094    0.1791    1.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8107    1.5549    0.3563 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524    2.6493   -0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236    3.3935    0.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8774    4.5589    0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6378    5.1921    1.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9312    6.3757    1.9887 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285    5.5538   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489    6.5188   -0.6842 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2334    4.8017   -1.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2637    4.5145   -2.2990 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7221    3.4797   -0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5136    3.8129    0.3409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6099    0.9078    1.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0841   -0.0912   -2.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382   -1.2829   -1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6920    1.1917   -1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5358    2.2541   -0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4061    2.5462    1.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0800    2.4895    0.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7645    0.5290    2.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7647    1.9696    1.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3400    1.0942   -0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7041    1.3654   -0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1073    2.0239   -0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4231   -1.2320    1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0586   -0.2782   -1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2257   -1.4451   -0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4821   -2.6820   -0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6632   -1.7894   -2.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3791   -2.0570   -1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7459   -0.3707   -1.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8740   -1.8911    2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2699   -2.1007    1.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7657   -2.8649    0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510   -0.9845   -0.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0162   -2.4637    1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784   -1.0620    2.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866   -2.1651    0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7408   -1.7596    2.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3551   -1.3657    0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734    0.8792    2.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0402   -0.6835    4.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2838   -1.7215    3.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9432    0.0124    5.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8504    1.0172    1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3568   -0.5051    1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5486   -0.1381   -0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7810   -1.9001   -1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9250   -5.2733   -1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2432   -2.8184   -2.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4355   -3.4894   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0337   -4.8935   -3.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8537   -5.6963   -1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0938   -6.5393   -3.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0687   -3.1749   -3.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7191   -3.8307   -3.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779   -2.2394   -2.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6389   -3.9516   -0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2001    0.2834   -1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1684    2.2142   -1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817    4.3803    1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1923    5.2920    0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2532    4.4907    2.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8992    6.4803    1.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3214    6.0773    0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7739    6.1997   -0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0299    5.3956   -1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3437    4.5294   -1.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3889    3.0420   -1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4466    3.5760    0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1713    1.9203    1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8468    0.6306    2.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.081   1.541   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.478   3.703   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.305  -0.995   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.468   3.033   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.354  -0.395   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.934   4.182   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.964   3.365   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.932   1.565   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.844  -0.084   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.356   4.479   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.762   0.670   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.550  13.318   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.317   3.383   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.949   8.553   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.386   2.379   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.599   1.802   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.174  12.625   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.472   4.671   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.574   7.861   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.389   0.760   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.392   2.605   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.113  13.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.165   6.046   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.286   8.705   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.489  12.777   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.320   7.334   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.577  11.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.783   7.246   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.089   8.013   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.177   6.475   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.289  10.395   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.090   5.870   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.110   5.630   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.192  -0.398   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.925   2.229   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.893   0.428   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.274   1.385   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.310   3.248   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.638  14.855   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -5.624   2.008   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       4.037  10.091   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.025  15.008   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -7.703   6.134   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.374  10.243   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -3.776  13.622   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -6.013   8.709   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -4.096  11.488   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -2.943   8.564   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      11.558   0.314   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      10.126  -1.936   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.086  11.088   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -3.935   4.583   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       2.486   6.323   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -1.377   8.858   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -1.553   5.783   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       1.023   4.093   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   35                                                            
CONECT    3   36                                                            
CONECT    4    7    8                                                       
CONECT    5    9   20                                                       
CONECT    6   10   21                                                       
CONECT    7    4   35                                                       
CONECT    8    4   36                                                       
CONECT    9    5   37                                                       
CONECT   10    6   38                                                       
CONECT   11   16   37                                                       
CONECT   12   17   39                                                       
CONECT   13   18   40                                                       
CONECT   14   19   41                                                       
CONECT   15   37   38                                                       
CONECT   16    1   11   38                                                  
CONECT   17   12   22   51                                                  
CONECT   18   13   23   52                                                  
CONECT   19   14   24   53                                                  
CONECT   20    5   35   36                                                  
CONECT   21    6   35   37                                                  
CONECT   22   17   25   42                                                  
CONECT   23   18   26   43                                                  
CONECT   24   19   29   44                                                  
CONECT   25   22   27   45                                                  
CONECT   26   23   28   46                                                  
CONECT   27   25   31   47                                                  
CONECT   28   26   32   48                                                  
CONECT   29   24   30   54                                                  
CONECT   30   29   33   55                                                  
CONECT   31   27   51   54                                                  
CONECT   32   28   52   55                                                  
CONECT   33   30   53   56                                                  
CONECT   34   36   49   50                                                  
CONECT   35    2    7   20   21                                             
CONECT   36    3    8   20   34                                             
CONECT   37    9   11   15   21                                             
CONECT   38   10   15   16   56                                             
CONECT   39   12                                                            
CONECT   40   13                                                            
CONECT   41   14                                                            
CONECT   42   22                                                            
CONECT   43   23                                                            
CONECT   44   24                                                            
CONECT   45   25                                                            
CONECT   46   26                                                            
CONECT   47   27                                                            
CONECT   48   28                                                            
CONECT   49   34                                                            
CONECT   50   34                                                            
CONECT   51   17   31                                                       
CONECT   52   18   32                                                       
CONECT   53   19   33                                                       
CONECT   54   29   31                                                       
CONECT   55   30   32                                                       
CONECT   56   33   38                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  124    0
END

COMPND    HMDB0034949
HETATM    1  C1  UNL     1      -0.646  -0.458  -1.625  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.014   0.136  -0.509  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.023   1.296  -0.573  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.817   0.842   0.676  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.774   1.847   1.161  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.089   1.188   1.612  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.571   0.452   0.417  1.00  0.00           C  
HETATM    8  C8  UNL     1      -7.031   0.208   0.359  1.00  0.00           C  
HETATM    9  C9  UNL     1      -7.657   1.571  -0.021  1.00  0.00           C  
HETATM   10  C10 UNL     1      -7.660  -0.066   1.700  1.00  0.00           C  
HETATM   11  O1  UNL     1      -6.984  -0.063   2.731  1.00  0.00           O  
HETATM   12  O2  UNL     1      -9.019  -0.317   1.716  1.00  0.00           O  
HETATM   13  C11 UNL     1      -7.458  -0.769  -0.671  1.00  0.00           C  
HETATM   14  C12 UNL     1      -6.445  -1.625  -1.298  1.00  0.00           C  
HETATM   15  C13 UNL     1      -5.028  -1.187  -1.215  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.716  -0.772   0.235  1.00  0.00           C  
HETATM   17  C15 UNL     1      -5.176  -1.951   1.063  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.273  -0.549   0.454  1.00  0.00           C  
HETATM   19  C17 UNL     1      -2.692  -1.408   1.589  1.00  0.00           C  
HETATM   20  C18 UNL     1      -1.183  -1.429   1.378  1.00  0.00           C  
HETATM   21  C19 UNL     1      -0.673  -0.070   0.919  1.00  0.00           C  
HETATM   22  O3  UNL     1       0.609   0.179   1.216  1.00  0.00           O  
HETATM   23  C20 UNL     1       1.639  -0.523   0.733  1.00  0.00           C  
HETATM   24  O4  UNL     1       2.404  -0.991   1.809  1.00  0.00           O  
HETATM   25  C21 UNL     1       3.348  -0.119   2.271  1.00  0.00           C  
HETATM   26  C22 UNL     1       3.880  -0.720   3.583  1.00  0.00           C  
HETATM   27  O5  UNL     1       4.862   0.144   4.103  1.00  0.00           O  
HETATM   28  C23 UNL     1       4.502  -0.026   1.262  1.00  0.00           C  
HETATM   29  O6  UNL     1       5.483  -0.893   1.675  1.00  0.00           O  
HETATM   30  C24 UNL     1       3.912  -0.439  -0.094  1.00  0.00           C  
HETATM   31  O7  UNL     1       3.637  -1.783  -0.028  1.00  0.00           O  
HETATM   32  C25 UNL     1       4.208  -2.544  -1.042  1.00  0.00           C  
HETATM   33  O8  UNL     1       4.918  -3.612  -0.567  1.00  0.00           O  
HETATM   34  C26 UNL     1       5.461  -4.377  -1.559  1.00  0.00           C  
HETATM   35  C27 UNL     1       6.622  -3.711  -2.269  1.00  0.00           C  
HETATM   36  O9  UNL     1       7.133  -4.552  -3.269  1.00  0.00           O  
HETATM   37  C28 UNL     1       4.448  -4.928  -2.506  1.00  0.00           C  
HETATM   38  O10 UNL     1       5.056  -5.569  -3.573  1.00  0.00           O  
HETATM   39  C29 UNL     1       3.537  -3.869  -3.042  1.00  0.00           C  
HETATM   40  O11 UNL     1       2.457  -4.486  -3.660  1.00  0.00           O  
HETATM   41  C30 UNL     1       3.023  -3.085  -1.851  1.00  0.00           C  
HETATM   42  O12 UNL     1       2.330  -3.969  -1.033  1.00  0.00           O  
HETATM   43  C31 UNL     1       2.577   0.322  -0.158  1.00  0.00           C  
HETATM   44  O13 UNL     1       2.811   1.555   0.356  1.00  0.00           O  
HETATM   45  C32 UNL     1       2.552   2.649  -0.434  1.00  0.00           C  
HETATM   46  O14 UNL     1       1.524   3.393   0.066  1.00  0.00           O  
HETATM   47  C33 UNL     1       1.877   4.559   0.727  1.00  0.00           C  
HETATM   48  C34 UNL     1       0.638   5.192   1.309  1.00  0.00           C  
HETATM   49  O15 UNL     1       0.931   6.376   1.989  1.00  0.00           O  
HETATM   50  C35 UNL     1       2.529   5.554  -0.213  1.00  0.00           C  
HETATM   51  O16 UNL     1       1.649   6.519  -0.684  1.00  0.00           O  
HETATM   52  C36 UNL     1       3.233   4.802  -1.342  1.00  0.00           C  
HETATM   53  O17 UNL     1       2.264   4.515  -2.299  1.00  0.00           O  
HETATM   54  C37 UNL     1       3.722   3.480  -0.779  1.00  0.00           C  
HETATM   55  O18 UNL     1       4.514   3.813   0.341  1.00  0.00           O  
HETATM   56  C38 UNL     1      -1.610   0.908   1.624  1.00  0.00           C  
HETATM   57  H1  UNL     1      -1.084  -0.091  -2.576  1.00  0.00           H  
HETATM   58  H2  UNL     1       0.038  -1.283  -1.721  1.00  0.00           H  
HETATM   59  H3  UNL     1      -2.692   1.192  -1.421  1.00  0.00           H  
HETATM   60  H4  UNL     1      -1.536   2.254  -0.421  1.00  0.00           H  
HETATM   61  H5  UNL     1      -3.406   2.546   1.927  1.00  0.00           H  
HETATM   62  H6  UNL     1      -4.080   2.489   0.284  1.00  0.00           H  
HETATM   63  H7  UNL     1      -4.764   0.529   2.463  1.00  0.00           H  
HETATM   64  H8  UNL     1      -5.765   1.970   1.975  1.00  0.00           H  
HETATM   65  H9  UNL     1      -5.340   1.094  -0.491  1.00  0.00           H  
HETATM   66  H10 UNL     1      -8.704   1.365  -0.295  1.00  0.00           H  
HETATM   67  H11 UNL     1      -7.669   2.216   0.882  1.00  0.00           H  
HETATM   68  H12 UNL     1      -7.107   2.024  -0.864  1.00  0.00           H  
HETATM   69  H13 UNL     1      -9.423  -1.232   1.535  1.00  0.00           H  
HETATM   70  H14 UNL     1      -8.059  -0.278  -1.495  1.00  0.00           H  
HETATM   71  H15 UNL     1      -8.226  -1.445  -0.184  1.00  0.00           H  
HETATM   72  H16 UNL     1      -6.482  -2.682  -0.894  1.00  0.00           H  
HETATM   73  H17 UNL     1      -6.663  -1.789  -2.398  1.00  0.00           H  
HETATM   74  H18 UNL     1      -4.379  -2.057  -1.424  1.00  0.00           H  
HETATM   75  H19 UNL     1      -4.746  -0.371  -1.876  1.00  0.00           H  
HETATM   76  H20 UNL     1      -4.874  -1.891   2.110  1.00  0.00           H  
HETATM   77  H21 UNL     1      -6.270  -2.101   1.043  1.00  0.00           H  
HETATM   78  H22 UNL     1      -4.766  -2.865   0.536  1.00  0.00           H  
HETATM   79  H23 UNL     1      -2.751  -0.984  -0.454  1.00  0.00           H  
HETATM   80  H24 UNL     1      -3.016  -2.464   1.498  1.00  0.00           H  
HETATM   81  H25 UNL     1      -2.978  -1.062   2.577  1.00  0.00           H  
HETATM   82  H26 UNL     1      -0.987  -2.165   0.572  1.00  0.00           H  
HETATM   83  H27 UNL     1      -0.741  -1.760   2.316  1.00  0.00           H  
HETATM   84  H28 UNL     1       1.355  -1.366   0.092  1.00  0.00           H  
HETATM   85  H29 UNL     1       2.973   0.879   2.571  1.00  0.00           H  
HETATM   86  H30 UNL     1       3.040  -0.683   4.306  1.00  0.00           H  
HETATM   87  H31 UNL     1       4.284  -1.721   3.442  1.00  0.00           H  
HETATM   88  H32 UNL     1       4.943   0.012   5.082  1.00  0.00           H  
HETATM   89  H33 UNL     1       4.850   1.017   1.240  1.00  0.00           H  
HETATM   90  H34 UNL     1       6.357  -0.505   1.374  1.00  0.00           H  
HETATM   91  H35 UNL     1       4.549  -0.138  -0.933  1.00  0.00           H  
HETATM   92  H36 UNL     1       4.781  -1.900  -1.706  1.00  0.00           H  
HETATM   93  H37 UNL     1       5.925  -5.273  -1.046  1.00  0.00           H  
HETATM   94  H38 UNL     1       6.243  -2.818  -2.772  1.00  0.00           H  
HETATM   95  H39 UNL     1       7.435  -3.489  -1.573  1.00  0.00           H  
HETATM   96  H40 UNL     1       8.034  -4.894  -3.028  1.00  0.00           H  
HETATM   97  H41 UNL     1       3.854  -5.696  -1.970  1.00  0.00           H  
HETATM   98  H42 UNL     1       5.094  -6.539  -3.497  1.00  0.00           H  
HETATM   99  H43 UNL     1       4.069  -3.175  -3.713  1.00  0.00           H  
HETATM  100  H44 UNL     1       1.719  -3.831  -3.661  1.00  0.00           H  
HETATM  101  H45 UNL     1       2.378  -2.239  -2.176  1.00  0.00           H  
HETATM  102  H46 UNL     1       2.639  -3.952  -0.097  1.00  0.00           H  
HETATM  103  H47 UNL     1       2.200   0.283  -1.176  1.00  0.00           H  
HETATM  104  H48 UNL     1       2.168   2.214  -1.410  1.00  0.00           H  
HETATM  105  H49 UNL     1       2.582   4.380   1.562  1.00  0.00           H  
HETATM  106  H50 UNL     1      -0.192   5.292   0.596  1.00  0.00           H  
HETATM  107  H51 UNL     1       0.253   4.491   2.108  1.00  0.00           H  
HETATM  108  H52 UNL     1       1.899   6.480   1.976  1.00  0.00           H  
HETATM  109  H53 UNL     1       3.321   6.077   0.351  1.00  0.00           H  
HETATM  110  H54 UNL     1       0.774   6.200  -0.951  1.00  0.00           H  
HETATM  111  H55 UNL     1       4.030   5.396  -1.809  1.00  0.00           H  
HETATM  112  H56 UNL     1       1.344   4.529  -1.965  1.00  0.00           H  
HETATM  113  H57 UNL     1       4.389   3.042  -1.551  1.00  0.00           H  
HETATM  114  H58 UNL     1       5.447   3.576   0.231  1.00  0.00           H  
HETATM  115  H59 UNL     1      -1.171   1.920   1.496  1.00  0.00           H  
HETATM  116  H60 UNL     1      -1.847   0.631   2.641  1.00  0.00           H  
CONECT    1    2    2   57   58
CONECT    2    3   21
CONECT    3    4   59   60
CONECT    4    5   18   56
CONECT    5    6   61   62
CONECT    6    7   63   64
CONECT    7    8   16   65
CONECT    8    9   10   13
CONECT    9   66   67   68
CONECT   10   11   11   12
CONECT   12   69
CONECT   13   14   70   71
CONECT   14   15   72   73
CONECT   15   16   74   75
CONECT   16   17   18
CONECT   17   76   77   78
CONECT   18   19   79
CONECT   19   20   80   81
CONECT   20   21   82   83
CONECT   21   22   56
CONECT   22   23
CONECT   23   24   43   84
CONECT   24   25
CONECT   25   26   28   85
CONECT   26   27   86   87
CONECT   27   88
CONECT   28   29   30   89
CONECT   29   90
CONECT   30   31   43   91
CONECT   31   32
CONECT   32   33   41   92
CONECT   33   34
CONECT   34   35   37   93
CONECT   35   36   94   95
CONECT   36   96
CONECT   37   38   39   97
CONECT   38   98
CONECT   39   40   41   99
CONECT   40  100
CONECT   41   42  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

HMDB0034949
     RDKit          3D
Rebaudioside B
116122  0  0  0  0  0  0  0  0999 V2000
   -0.6465   -0.4578   -1.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0142    0.1360   -0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0230    1.2963   -0.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8167    0.8419    0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7743    1.8466    1.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0894    1.1878    1.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5706    0.4519    0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0310    0.2081    0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6575    1.5711   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6598   -0.0655    1.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9840   -0.0629    2.7307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0185   -0.3171    1.7156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4575   -0.7687   -0.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4451   -1.6249   -1.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0276   -1.1874   -1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7163   -0.7716    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1757   -1.9515    1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2725   -0.5487    0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6918   -1.4077    1.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1827   -1.4293    1.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733   -0.0701    0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094    0.1791    1.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6387   -0.5230    0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4044   -0.9907    1.8087 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484   -0.1187    2.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8804   -0.7197    3.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8616    0.1444    4.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5015   -0.0263    1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4833   -0.8928    1.6745 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9121   -0.4391   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368   -1.7830   -0.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2082   -2.5435   -1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9177   -3.6125   -0.5674 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4609   -4.3772   -1.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6219   -3.7110   -2.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1327   -4.5522   -3.2694 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4484   -4.9278   -2.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0561   -5.5692   -3.5733 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369   -3.8693   -3.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4569   -4.4857   -3.6603 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228   -3.0849   -1.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3297   -3.9689   -1.0329 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5766    0.3224   -0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8107    1.5549    0.3563 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524    2.6493   -0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236    3.3935    0.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8774    4.5589    0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6378    5.1921    1.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9312    6.3757    1.9887 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285    5.5538   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489    6.5188   -0.6842 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2334    4.8017   -1.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2637    4.5145   -2.2990 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7221    3.4797   -0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5136    3.8129    0.3409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6099    0.9078    1.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0841   -0.0912   -2.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382   -1.2829   -1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6920    1.1917   -1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5358    2.2541   -0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4061    2.5462    1.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0800    2.4895    0.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7645    0.5290    2.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7647    1.9696    1.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3400    1.0942   -0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7041    1.3654   -0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6691    2.2159    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1073    2.0239   -0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4231   -1.2320    1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0586   -0.2782   -1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2257   -1.4451   -0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4821   -2.6820   -0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6632   -1.7894   -2.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3791   -2.0570   -1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7459   -0.3707   -1.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8740   -1.8911    2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2699   -2.1007    1.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7657   -2.8649    0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510   -0.9845   -0.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0162   -2.4637    1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784   -1.0620    2.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866   -2.1651    0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7408   -1.7596    2.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3551   -1.3657    0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734    0.8792    2.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0402   -0.6835    4.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2838   -1.7215    3.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9432    0.0124    5.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8504    1.0172    1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3568   -0.5051    1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5486   -0.1381   -0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7810   -1.9001   -1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9250   -5.2733   -1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2432   -2.8184   -2.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4355   -3.4894   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0337   -4.8935   -3.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8537   -5.6963   -1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0938   -6.5393   -3.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0687   -3.1749   -3.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7191   -3.8307   -3.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779   -2.2394   -2.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6389   -3.9516   -0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2001    0.2834   -1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1684    2.2142   -1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817    4.3803    1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1923    5.2920    0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2532    4.4907    2.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8992    6.4803    1.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3214    6.0773    0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7739    6.1997   -0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0299    5.3956   -1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3437    4.5294   -1.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3889    3.0420   -1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4466    3.5760    0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1713    1.9203    1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8468    0.6306    2.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
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 30 31  1  0
 31 32  1  0
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 37 38  1  0
 37 39  1  0
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 41 42  1  0
 30 43  1  0
 43 44  1  0
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 45 46  1  0
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 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
 21 56  1  0
 21  2  1  0
 43 23  1  0
 54 45  1  0
 18  4  1  0
 41 32  1  0
 56  4  1  0
 16  7  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  0
  9 66  1  0
  9 67  1  0
  9 68  1  0
 12 69  1  0
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 40100  1  0
 41101  1  0
 42102  1  0
 43103  1  0
 45104  1  0
 47105  1  0
 48106  1  0
 48107  1  0
 49108  1  0
 50109  1  0
 51110  1  0
 52111  1  0
 53112  1  0
 54113  1  0
 55114  1  0
 56115  1  0
 56116  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Stevioside a4	HMDB
13-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate	Generator

Chemical Formula

C₃₈H₆₀O₁₈

Average Molecular Weight

804.8722

Monoisotopic Molecular Weight

804.377965116

IUPAC Name

13-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid

Traditional Name

13-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid

CAS Registry Number

58543-17-2

SMILES

CC12CCCC(C)(C1CCC13CC(=C)C(C1)(CCC23)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O)C(O)=O

InChI Identifier

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

InChI Key

DRSKVOAJKLUMCL-UHFFFAOYSA-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
Oligosaccharide
Diterpenoid
Kaurane diterpenoid
Fatty acyl glycoside
Glycosyl compound
O-glycosyl compound
Fatty acyl
Oxane
Secondary alcohol
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Acetal
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Polyol
Hydrocarbon derivative
Alcohol
Organic oxide
Organic oxygen compound
Organooxygen compound
Primary alcohol
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0034949)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034949)

Source

Endogenous

Endogenous (HMDB: HMDB0034949)

Animal

Animal (HMDB: HMDB0034949)

Exogenous

Food

Food (HMDB: HMDB0034949)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034949)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034949)

Cellular process

Cell signaling (HMDB: HMDB0034949)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034949)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034949)

Nutrient

Nutrient (HMDB: HMDB0034949)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034949)

Emulsifier (HMDB: HMDB0034949)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	193 - 195 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	6.28 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-1.7	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	4.59	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	294.98 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	186.13 m³·mol⁻¹	ChemAxon
Polarizability	83.21 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
DarkChem	[M+H]+	276.792	31661259
DarkChem	[M-H]-	261.808	31661259
DeepCCS	[M-2H]-	304.079	30932474
DeepCCS	[M+Na]+	278.312	30932474
AllCCS	[M+H]+	263.0	32859911
AllCCS	[M+H-H2O]+	263.2	32859911
AllCCS	[M+NH4]+	262.8	32859911
AllCCS	[M+Na]+	262.8	32859911
AllCCS	[M-H]-	252.8	32859911
AllCCS	[M+Na-2H]-	257.3	32859911
AllCCS	[M+HCOO]-	262.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Rebaudioside B	CC12CCCC(C)(C1CCC13CC(=C)C(C1)(CCC23)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O)C(O)=O	3734.0	Standard polar	33892256
Rebaudioside B	CC12CCCC(C)(C1CCC13CC(=C)C(C1)(CCC23)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O)C(O)=O	5489.9	Standard non polar	33892256
Rebaudioside B	CC12CCCC(C)(C1CCC13CC(=C)C(C1)(CCC23)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O)C(O)=O	6122.8	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 - Rebaudioside B GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rebaudioside B GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rebaudioside B GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rebaudioside B GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rebaudioside B GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rebaudioside B GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rebaudioside B GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rebaudioside B GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rebaudioside B GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rebaudioside B GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rebaudioside B 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 - Rebaudioside B 10V, Positive-QTOF	splash10-00p3-0017219410-6b2684d1f0c71ff0484b	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rebaudioside B 20V, Positive-QTOF	splash10-00or-0029416000-c8f67c869b46fd95dc6d	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rebaudioside B 40V, Positive-QTOF	splash10-004i-0238914300-4a3d5011e04d032b48bd	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rebaudioside B 10V, Negative-QTOF	splash10-0gic-0223129530-f532860e4f8bb81c6233	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rebaudioside B 20V, Negative-QTOF	splash10-00xr-0559147400-09c4643ff463ef2b29d2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rebaudioside B 40V, Negative-QTOF	splash10-00vi-2759211100-0d69837ca5fd9d7c922d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rebaudioside B 10V, Negative-QTOF	splash10-0udi-0000001190-113a79e080a8ee27f3c7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rebaudioside B 20V, Negative-QTOF	splash10-0zi3-6200003940-40353b3ddb73de328246	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rebaudioside B 40V, Negative-QTOF	splash10-076u-9101614100-e2f8a7c0f2e5b723c778	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rebaudioside B 10V, Positive-QTOF	splash10-0a4l-0030021940-9f2c9be94fe90d7b486e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rebaudioside B 20V, Positive-QTOF	splash10-0pb9-0293032840-677e23645d6862b98b2c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rebaudioside B 40V, Positive-QTOF	splash10-0a4i-8209408310-7d4dd0cc764bbc76fa03	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹³C 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

FDB013542

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13370036

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
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 Rebaudioside B (HMDB0034949)

MOL for HMDB0034949 (Rebaudioside B)

3D MOL for HMDB0034949 (Rebaudioside B)

3D SDF for HMDB0034949 (Rebaudioside B)

3D-SDF for HMDB0034949 (Rebaudioside B)

PDB for HMDB0034949 (Rebaudioside B)

3D PDB for HMDB0034949 (Rebaudioside B)

SMILES for HMDB0034949 (Rebaudioside B)

INCHI for HMDB0034949 (Rebaudioside B)

Structure for HMDB0034949 (Rebaudioside B)

3D Structure for HMDB0034949 (Rebaudioside B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes