NP-MRD: Showing NP-Card for Stevioside hydrate (NP0139145)

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Record Information

Version

2.0

Created at

2022-06-29 19:41:14 UTC

Updated at

2022-06-29 19:41:14 UTC

NP-MRD ID

NP0139145

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Stevioside hydrate

Description

Stevioside, also known as eupatorin? Or rebaudin, 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. Stevioside is an extremely weak basic (essentially neutral) compound (based on its pKa). Stevioside hydrate is found in Stevia rebaudiana. It was first documented in 2000 (PMID: 11413487). The two majority compounds stevioside and rebaudioside, primarily responsible for the sweet taste of stevia leaves, were first isolated by two French chemists in 1931 (PMID: 16902246) (PMID: 17374880) (PMID: 20044567).

Structure

MOL 3D MOL SDF 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
   -2.1171    5.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7466   -3.5712    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
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    2.8885    1.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0478    4.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8525   -1.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1210   -1.4801    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
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   -3.5908    4.9082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2096   -2.8081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 27  1  0  0  0  0
 31 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33 30  1  0  0  0  0
 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 29  1  0  0  0  0
 50 34  2  0  0  0  0
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 51 31  1  0  0  0  0
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 52 32  1  0  0  0  0
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 53 33  1  0  0  0  0
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 54 31  1  0  0  0  0
 55 32  1  0  0  0  0
 55 34  1  0  0  0  0
 56 33  1  0  0  0  0
 56 38  1  0  0  0  0
M  END

     RDKit          3D

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    5.1596    1.2173   -0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7011    3.9740    2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    3.1529   -0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8774    5.1988    1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5299    2.2952    0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201    0.7993    1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3640    0.3911    0.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4177   -0.4903   -1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
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 27 26  1  0
 26 25  1  0
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 24  8  1  0
  8  9  1  0
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  2  1  2  3
  2 32  1  0
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 56  4  1  0
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 40100  1  0
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 51110  1  0
 52111  1  6
 53112  1  0
 54113  1  1
 55114  1  0
 13 69  1  6
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 16 72  1  0
 17 73  1  0
 18 74  1  6
 19 75  1  0
 20 76  1  6
 21 77  1  0
 22 78  1  6
 23 79  1  0
M  END


  Mrv0541 05061308092D          

 56 62  0  0  0  0            999 V2000
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    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
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    6.8525   -1.0985    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
   -1.5215    3.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1210   -1.4801    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
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    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
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   -3.6849    3.2609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7376    4.7451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3054    2.3557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8317    3.0978    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
    0.5478    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
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 20  5  1  0  0  0  0
 21  6  1  0  0  0  0
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 35  7  1  0  0  0  0
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 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 29  1  0  0  0  0
 50 34  2  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 30  1  0  0  0  0
 54 31  1  0  0  0  0
 55 32  1  0  0  0  0
 55 34  1  0  0  0  0
 56 33  1  0  0  0  0
 56 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0139145

> <DATABASE_NAME>
NP-MRD

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

> <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

> <INCHI_KEY>
UEDUENGHJMELGK-UHFFFAOYSA-N

> <FORMULA>
C38H60O18

> <MOLECULAR_WEIGHT>
804.8722

> <EXACT_MASS>
804.377965116

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
83.94901520255601

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 13-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[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

> <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>
186.14950000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
stevioside

> <JCHEM_VEBER_RULE>
0

$$$$

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      -3.952  10.547   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.594  -6.666   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      -4.040   9.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.660  -5.128   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      -5.415   8.317   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.025  -4.415   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      -5.503   6.780   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.091  -2.877   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.089   8.013   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.215   5.935   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.791  -2.051   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      -2.840   6.627   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.426  -2.763   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      -5.240  11.392   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      13.893  -7.493   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       5.237   7.708   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -6.703   9.162   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      15.325  -5.242   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      -6.878   6.087   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      15.456  -2.165   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -1.377   8.858   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -4.303   4.397   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      12.857  -0.512   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      11.558   0.314   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -2.752   8.165   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      11.360  -4.301   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      -1.553   5.783   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      10.126  -1.936   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   27   44                                                  
CONECT   25   22   28   45                                                  
CONECT   26   23   29   46                                                  
CONECT   27   24   30   47                                                  
CONECT   28   25   31   48                                                  
CONECT   29   26   32   49                                                  
CONECT   30   27   33   54                                                  
CONECT   31   28   51   54                                                  
CONECT   32   29   52   55                                                  
CONECT   33   30   53   56                                                  
CONECT   34   36   50   55                                                  
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   29                                                            
CONECT   50   34                                                            
CONECT   51   17   31                                                       
CONECT   52   18   32                                                       
CONECT   53   19   33                                                       
CONECT   54   30   31                                                       
CONECT   55   32   34                                                       
CONECT   56   33   38                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  124    0
END

View in JSmol

Synonyms

Value	Source
Diterpene glycoside	HMDB
Eupatorin?	HMDB
Rebaudin	HMDB
Stevin?	HMDB
Steviosin	HMDB
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 13-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[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	Generator
Stevioside	MeSH
Steviol glycoside	MeSH

Chemical Formula

C₃₈H₆₀O₁₈

Average Mass

804.8722 Da

Monoisotopic Mass

804.37797 Da

IUPAC Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 13-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[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

Traditional Name

stevioside

CAS Registry Number

Not Available

SMILES

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

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

InChI Key

UEDUENGHJMELGK-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Stevia rebaudiana	LOTUS Database	35616633

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

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
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	83.95 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