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Showing metabocard for Rebaudioside C (HMDB0034947)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (4) Show 4 proteinsXML
enzymes (4) Show 4 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:52:45 UTC
Update Date2022-07-19 22:09:52 UTC
HMDB IDHMDB0034947
Secondary Accession Numbers
  • HMDB34947
Metabolite Identification
Common NameRebaudioside C
DescriptionRebaudioside C 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. Stevia is widely used as a non-nutritive replacement for common sugar (sucrose). Rebaudioside C is one of the major sweetening constituents of commercial stevia accounting for up to 2% (by dry weight) of the stevia plant’s sweeteners (PMID: 19961353 ). Rebaudioside C binds to the T1R2 and T1R3 (sweet) receptors as well as the T2R4 and T2R14 (bitter) receptors (PMID: 24705770 ).  Rebaudioside C is not an endogenously occurring human metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Rebaudioside C 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
Data?1563862640
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034947 (Rebaudioside C)


  Mrv0541 05061308092D          

 66 73  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
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M  END
Download

3D MOL for HMDB0034947 (Rebaudioside C)

HMDB0034947
     RDKit          3D
Rebaudioside C
136143  0  0  0  0  0  0  0  0999 V2000
    1.7201    3.4650    0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152    2.5291    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773    2.3089    1.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2133    1.4005    0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0842    0.6502    1.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3376    0.1029    0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0179    1.0157    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5025    1.0969    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0065    1.3987    1.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0076   -0.3131   -0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9609   -1.1232   -0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9340    1.1503    4.4408 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3544    1.2772    3.1427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1966    0.4248    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5076    3.7306   -0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0034947 (Rebaudioside C)


  Mrv0541 05061308092D          

 66 73  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0034947

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(OC34CC5(CC3=C)CCC3C(C)(CCCC3(C)C(=O)OC3OC(CO)C(O)C(O)C3O)C5CC4)OC(CO)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C44H70O22/c1-17-12-43-10-6-22-41(3,8-5-9-42(22,4)40(58)65-38-33(57)30(54)26(50)20(14-46)61-38)23(43)7-11-44(17,16-43)66-39-35(64-36-31(55)28(52)24(48)18(2)59-36)34(27(51)21(15-47)62-39)63-37-32(56)29(53)25(49)19(13-45)60-37/h18-39,45-57H,1,5-16H2,2-4H3

> <INCHI_KEY>
QSRAJVGDWKFOGU-UHFFFAOYSA-N

> <FORMULA>
C44H70O22

> <MOLECULAR_WEIGHT>
951.0134

> <EXACT_MASS>
950.435873924

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
98.43234650802083

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.14

> <JCHEM_LOGP>
-2.885134064333332

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.189672606178025

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.75066207027187

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483977515350334

> <JCHEM_POLAR_SURFACE_AREA>
353.9000000000001

> <JCHEM_REFRACTIVITY>
217.0191000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0034947 (Rebaudioside C)

HMDB0034947
     RDKit          3D
Rebaudioside C
136143  0  0  0  0  0  0  0  0999 V2000
    1.7201    3.4650    0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152    2.5291    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773    2.3089    1.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2133    1.4005    0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0842    0.6502    1.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3376    0.1029    0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0179    1.0157    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5025    1.0969    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0065    1.3987    1.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0076   -0.3131   -0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3198   -1.1748   -0.6435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3256   -0.6705    0.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8655   -1.9242   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8361   -1.7847   -1.0226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9609   -1.1232   -0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1072    0.2972   -1.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1687    0.3817   -2.4592 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2123   -1.2636    0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5380   -0.3317    1.6566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8026   -2.6828    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4563   -3.5000    0.3100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2976   -2.7395    1.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9814   -4.1142    0.9402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1591    1.9582   -0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4674    3.1457   -1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0007    2.8591   -1.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3633    2.3464   -0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5879    3.3535    0.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9070    2.2113   -0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4482    1.8301   -1.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0905    1.9342   -1.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7393    1.4104   -0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9962    0.9617   -0.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3507   -0.1898   -1.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8968   -0.3132   -2.5224 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841   -1.6681   -2.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2054   -1.7280   -4.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5374   -1.3073   -4.4872 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7895   -2.5652   -2.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2005   -3.6791   -1.6743 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3012   -1.5867   -1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4841   -1.7120   -0.5510 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5642   -1.1881   -1.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6211   -1.9363   -1.4166 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8115   -1.5834   -0.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9176   -1.8159    0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2463   -1.5090    0.9882 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2430   -0.1414   -1.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2873   -0.1261   -2.0982 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0619    0.6074   -1.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8555    0.3066   -3.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8363    0.2668   -0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8176    1.1214   -1.2926 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1705   -1.0649   -0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7485   -0.6214    0.8075 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928   -0.7456    1.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7107   -1.9296    2.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0159   -1.7690    2.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3363   -2.4063    4.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103   -0.3959    2.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7450   -0.3221    3.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6730    0.6853    3.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9340    1.1503    4.4408 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317    0.2544    3.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3544    1.2772    3.1427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1966    0.4248    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5076    3.7306   -0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6297    4.1937    1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0250    1.8319    2.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7960    3.2968    1.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843   -0.2666    1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2351    1.1912    2.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0033   -0.2508    1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0316   -0.8756    0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9256    0.5220   -1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2314    2.4940    1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4361    0.9834    2.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0375    0.9323    1.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0487   -2.5275   -0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8264   -1.6673   -1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0682    0.6840   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3320    0.9800   -0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8863    1.3159   -2.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3018   -1.1858    1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6461    0.5965    1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1714   -2.8623    2.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3665   -3.7148    0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9148   -2.3884    2.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7450   -4.4552    1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4578    1.3236   -1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1725    2.2567   -0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6743    4.0963   -0.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8474    3.3544   -2.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9835    1.9569   -2.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4724    3.7017   -1.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8088    4.1750    0.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5735    2.9588    1.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5432    3.9147    0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4960    3.2698   -0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8053    2.6465   -2.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7419    0.8376   -2.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3896    1.3391   -2.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3180    3.0171   -1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3541   -0.7508   -1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -2.0629   -2.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5606   -1.0524   -5.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1931   -2.7614   -4.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486   -1.3857   -5.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6238   -2.8546   -2.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2424   -3.6628   -1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5869   -0.7116   -1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0597   -1.0374   -2.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6331   -2.2180   -1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176   -1.0040    1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5940   -2.8078    0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5370    0.3341   -0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1203    0.2936   -1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2672    1.6805   -1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6641    0.2650   -3.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    0.4660    0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1416    1.8591   -1.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0034947 (Rebaudioside C)

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      -6.878   6.087   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.313   3.868   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.305  -0.995   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.468   3.033   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.354  -0.395   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.934   4.182   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.964   3.365   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.932   1.565   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.844  -0.084   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.356   4.479   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.762   0.670   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.550  13.318   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.594  -6.666   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.949   8.553   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.386   2.379   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.599   1.802   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.503   6.780   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.174  12.625   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.660  -5.128   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.574   7.861   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.389   0.760   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.392   2.605   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.415   8.317   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.113  13.470   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.025  -4.415   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.286   8.705   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.040   9.010   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.489  12.777   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.091  -2.877   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.752   8.165   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.577  11.240   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.791  -2.051   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.089   8.013   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.177   6.475   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.840   6.627   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.289  10.395   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.426  -2.763   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.110   5.630   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.192  -0.398   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.925   2.229   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.893   0.428   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.274   1.385   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.310   3.248   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.638  14.855   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      11.228  -7.379   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       4.037  10.091   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -6.703   9.162   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -1.025  15.008   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      15.325  -5.242   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       1.374  10.243   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -3.952  10.547   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -3.776  13.622   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      15.456  -2.165   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -2.707   9.644   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -4.096  11.488   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      12.857  -0.512   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      11.558   0.314   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -4.215   5.935   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       0.086  11.088   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      11.360  -4.301   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       2.486   6.323   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -1.377   8.858   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -1.553   5.783   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      10.126  -1.936   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       1.023   4.093   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   18                                                            
CONECT    3   41                                                            
CONECT    4   42                                                            
CONECT    5    8    9                                                       
CONECT    6   10   22                                                       
CONECT    7   11   23                                                       
CONECT    8    5   41                                                       
CONECT    9    5   42                                                       
CONECT   10    6   43                                                       
CONECT   11    7   44                                                       
CONECT   12   17   43                                                       
CONECT   13   19   45                                                       
CONECT   14   20   46                                                       
CONECT   15   21   47                                                       
CONECT   16   43   44                                                       
CONECT   17    1   12   44                                                  
CONECT   18    2   24   59                                                  
CONECT   19   13   25   60                                                  
CONECT   20   14   26   61                                                  
CONECT   21   15   27   62                                                  
CONECT   22    6   41   42                                                  
CONECT   23    7   41   43                                                  
CONECT   24   18   28   48                                                  
CONECT   25   19   29   49                                                  
CONECT   26   20   30   50                                                  
CONECT   27   21   34   51                                                  
CONECT   28   24   31   52                                                  
CONECT   29   25   32   53                                                  
CONECT   30   26   33   54                                                  
CONECT   31   28   36   55                                                  
CONECT   32   29   37   56                                                  
CONECT   33   30   38   57                                                  
CONECT   34   27   35   63                                                  
CONECT   35   34   39   64                                                  
CONECT   36   31   59   64                                                  
CONECT   37   32   60   63                                                  
CONECT   38   33   61   65                                                  
CONECT   39   35   62   66                                                  
CONECT   40   42   58   65                                                  
CONECT   41    3    8   22   23                                             
CONECT   42    4    9   22   40                                             
CONECT   43   10   12   16   23                                             
CONECT   44   11   16   17   66                                             
CONECT   45   13                                                            
CONECT   46   14                                                            
CONECT   47   15                                                            
CONECT   48   24                                                            
CONECT   49   25                                                            
CONECT   50   26                                                            
CONECT   51   27                                                            
CONECT   52   28                                                            
CONECT   53   29                                                            
CONECT   54   30                                                            
CONECT   55   31                                                            
CONECT   56   32                                                            
CONECT   57   33                                                            
CONECT   58   40                                                            
CONECT   59   18   36                                                       
CONECT   60   19   37                                                       
CONECT   61   20   38                                                       
CONECT   62   21   39                                                       
CONECT   63   34   37                                                       
CONECT   64   35   36                                                       
CONECT   65   38   40                                                       
CONECT   66   39   44                                                       
MASTER        0    0    0    0    0    0    0    0   66    0  146    0
END
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3D PDB for HMDB0034947 (Rebaudioside C)

COMPND    HMDB0034947
HETATM    1  C1  UNL     1       1.720   3.465   0.400  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.815   2.529   0.409  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.277   2.309   1.410  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.213   1.401   0.646  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.084   0.650   1.588  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.338   0.103   0.948  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.018   1.016   0.010  1.00  0.00           C  
HETATM    8  C8  UNL     1      -5.502   1.097   0.198  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.006   1.399   1.550  1.00  0.00           C  
HETATM   10  C10 UNL     1      -6.008  -0.313  -0.101  1.00  0.00           C  
HETATM   11  O1  UNL     1      -5.320  -1.175  -0.643  1.00  0.00           O  
HETATM   12  O2  UNL     1      -7.326  -0.671   0.245  1.00  0.00           O  
HETATM   13  C11 UNL     1      -7.866  -1.924  -0.023  1.00  0.00           C  
HETATM   14  O3  UNL     1      -8.836  -1.785  -1.023  1.00  0.00           O  
HETATM   15  C12 UNL     1      -9.961  -1.123  -0.601  1.00  0.00           C  
HETATM   16  C13 UNL     1     -10.107   0.297  -1.054  1.00  0.00           C  
HETATM   17  O4  UNL     1     -10.169   0.382  -2.459  1.00  0.00           O  
HETATM   18  C14 UNL     1     -10.212  -1.264   0.891  1.00  0.00           C  
HETATM   19  O5  UNL     1      -9.538  -0.332   1.657  1.00  0.00           O  
HETATM   20  C15 UNL     1      -9.803  -2.683   1.249  1.00  0.00           C  
HETATM   21  O6  UNL     1     -10.456  -3.500   0.310  1.00  0.00           O  
HETATM   22  C16 UNL     1      -8.298  -2.739   1.142  1.00  0.00           C  
HETATM   23  O7  UNL     1      -7.981  -4.114   0.940  1.00  0.00           O  
HETATM   24  C17 UNL     1      -6.159   1.958  -0.808  1.00  0.00           C  
HETATM   25  C18 UNL     1      -5.467   3.146  -1.327  1.00  0.00           C  
HETATM   26  C19 UNL     1      -4.001   2.859  -1.514  1.00  0.00           C  
HETATM   27  C20 UNL     1      -3.363   2.346  -0.234  1.00  0.00           C  
HETATM   28  C21 UNL     1      -3.588   3.354   0.867  1.00  0.00           C  
HETATM   29  C22 UNL     1      -1.907   2.211  -0.417  1.00  0.00           C  
HETATM   30  C23 UNL     1      -1.448   1.830  -1.797  1.00  0.00           C  
HETATM   31  C24 UNL     1       0.091   1.934  -1.847  1.00  0.00           C  
HETATM   32  C25 UNL     1       0.739   1.410  -0.604  1.00  0.00           C  
HETATM   33  O8  UNL     1       1.996   0.962  -0.726  1.00  0.00           O  
HETATM   34  C26 UNL     1       2.351  -0.190  -1.256  1.00  0.00           C  
HETATM   35  O9  UNL     1       2.897  -0.313  -2.522  1.00  0.00           O  
HETATM   36  C27 UNL     1       2.784  -1.668  -2.981  1.00  0.00           C  
HETATM   37  C28 UNL     1       3.205  -1.728  -4.426  1.00  0.00           C  
HETATM   38  O10 UNL     1       4.537  -1.307  -4.487  1.00  0.00           O  
HETATM   39  C29 UNL     1       3.789  -2.565  -2.196  1.00  0.00           C  
HETATM   40  O11 UNL     1       3.201  -3.679  -1.674  1.00  0.00           O  
HETATM   41  C30 UNL     1       4.301  -1.587  -1.173  1.00  0.00           C  
HETATM   42  O12 UNL     1       5.484  -1.712  -0.551  1.00  0.00           O  
HETATM   43  C31 UNL     1       6.564  -1.188  -1.302  1.00  0.00           C  
HETATM   44  O13 UNL     1       7.621  -1.936  -1.417  1.00  0.00           O  
HETATM   45  C32 UNL     1       8.812  -1.583  -0.920  1.00  0.00           C  
HETATM   46  C33 UNL     1       8.918  -1.816   0.570  1.00  0.00           C  
HETATM   47  O14 UNL     1      10.246  -1.509   0.988  1.00  0.00           O  
HETATM   48  C34 UNL     1       9.243  -0.141  -1.212  1.00  0.00           C  
HETATM   49  O15 UNL     1      10.287  -0.126  -2.098  1.00  0.00           O  
HETATM   50  C35 UNL     1       8.062   0.607  -1.848  1.00  0.00           C  
HETATM   51  O16 UNL     1       7.856   0.307  -3.155  1.00  0.00           O  
HETATM   52  C36 UNL     1       6.836   0.267  -0.962  1.00  0.00           C  
HETATM   53  O17 UNL     1       5.818   1.121  -1.293  1.00  0.00           O  
HETATM   54  C37 UNL     1       3.171  -1.065  -0.337  1.00  0.00           C  
HETATM   55  O18 UNL     1       3.749  -0.621   0.808  1.00  0.00           O  
HETATM   56  C38 UNL     1       3.093  -0.746   1.981  1.00  0.00           C  
HETATM   57  O19 UNL     1       3.711  -1.930   2.537  1.00  0.00           O  
HETATM   58  C39 UNL     1       5.016  -1.769   2.837  1.00  0.00           C  
HETATM   59  C40 UNL     1       5.336  -2.406   4.196  1.00  0.00           C  
HETATM   60  C41 UNL     1       5.610  -0.396   2.740  1.00  0.00           C  
HETATM   61  O20 UNL     1       6.745  -0.322   3.519  1.00  0.00           O  
HETATM   62  C42 UNL     1       4.673   0.685   3.160  1.00  0.00           C  
HETATM   63  O21 UNL     1       4.934   1.150   4.441  1.00  0.00           O  
HETATM   64  C43 UNL     1       3.232   0.254   3.056  1.00  0.00           C  
HETATM   65  O22 UNL     1       2.354   1.277   3.143  1.00  0.00           O  
HETATM   66  C44 UNL     1      -0.197   0.425   0.003  1.00  0.00           C  
HETATM   67  H1  UNL     1       2.508   3.731  -0.213  1.00  0.00           H  
HETATM   68  H2  UNL     1       1.630   4.194   1.316  1.00  0.00           H  
HETATM   69  H3  UNL     1       0.025   1.832   2.338  1.00  0.00           H  
HETATM   70  H4  UNL     1      -0.796   3.297   1.626  1.00  0.00           H  
HETATM   71  H5  UNL     1      -1.484  -0.267   1.915  1.00  0.00           H  
HETATM   72  H6  UNL     1      -2.235   1.191   2.551  1.00  0.00           H  
HETATM   73  H7  UNL     1      -4.003  -0.251   1.786  1.00  0.00           H  
HETATM   74  H8  UNL     1      -3.032  -0.876   0.462  1.00  0.00           H  
HETATM   75  H9  UNL     1      -3.926   0.522  -1.024  1.00  0.00           H  
HETATM   76  H10 UNL     1      -6.231   2.494   1.706  1.00  0.00           H  
HETATM   77  H11 UNL     1      -5.436   0.983   2.395  1.00  0.00           H  
HETATM   78  H12 UNL     1      -7.037   0.932   1.630  1.00  0.00           H  
HETATM   79  H13 UNL     1      -7.049  -2.528  -0.532  1.00  0.00           H  
HETATM   80  H14 UNL     1     -10.826  -1.667  -1.099  1.00  0.00           H  
HETATM   81  H15 UNL     1     -11.068   0.684  -0.673  1.00  0.00           H  
HETATM   82  H16 UNL     1      -9.332   0.980  -0.648  1.00  0.00           H  
HETATM   83  H17 UNL     1      -9.886   1.316  -2.705  1.00  0.00           H  
HETATM   84  H18 UNL     1     -11.302  -1.186   1.148  1.00  0.00           H  
HETATM   85  H19 UNL     1      -9.646   0.596   1.320  1.00  0.00           H  
HETATM   86  H20 UNL     1     -10.171  -2.862   2.257  1.00  0.00           H  
HETATM   87  H21 UNL     1     -11.366  -3.715   0.720  1.00  0.00           H  
HETATM   88  H22 UNL     1      -7.915  -2.388   2.129  1.00  0.00           H  
HETATM   89  H23 UNL     1      -7.745  -4.455   1.828  1.00  0.00           H  
HETATM   90  H24 UNL     1      -6.458   1.324  -1.686  1.00  0.00           H  
HETATM   91  H25 UNL     1      -7.173   2.257  -0.351  1.00  0.00           H  
HETATM   92  H26 UNL     1      -5.674   4.096  -0.775  1.00  0.00           H  
HETATM   93  H27 UNL     1      -5.847   3.354  -2.373  1.00  0.00           H  
HETATM   94  H28 UNL     1      -3.983   1.957  -2.207  1.00  0.00           H  
HETATM   95  H29 UNL     1      -3.472   3.702  -1.961  1.00  0.00           H  
HETATM   96  H30 UNL     1      -2.809   4.175   0.842  1.00  0.00           H  
HETATM   97  H31 UNL     1      -3.574   2.959   1.882  1.00  0.00           H  
HETATM   98  H32 UNL     1      -4.543   3.915   0.783  1.00  0.00           H  
HETATM   99  H33 UNL     1      -1.496   3.270  -0.284  1.00  0.00           H  
HETATM  100  H34 UNL     1      -1.805   2.646  -2.506  1.00  0.00           H  
HETATM  101  H35 UNL     1      -1.742   0.838  -2.146  1.00  0.00           H  
HETATM  102  H36 UNL     1       0.390   1.339  -2.740  1.00  0.00           H  
HETATM  103  H37 UNL     1       0.318   3.017  -1.919  1.00  0.00           H  
HETATM  104  H38 UNL     1       1.354  -0.751  -1.424  1.00  0.00           H  
HETATM  105  H39 UNL     1       1.787  -2.063  -2.770  1.00  0.00           H  
HETATM  106  H40 UNL     1       2.561  -1.052  -5.054  1.00  0.00           H  
HETATM  107  H41 UNL     1       3.193  -2.761  -4.821  1.00  0.00           H  
HETATM  108  H42 UNL     1       4.849  -1.386  -5.404  1.00  0.00           H  
HETATM  109  H43 UNL     1       4.624  -2.855  -2.846  1.00  0.00           H  
HETATM  110  H44 UNL     1       2.242  -3.663  -1.518  1.00  0.00           H  
HETATM  111  H45 UNL     1       4.587  -0.712  -1.956  1.00  0.00           H  
HETATM  112  H46 UNL     1       6.060  -1.037  -2.341  1.00  0.00           H  
HETATM  113  H47 UNL     1       9.633  -2.218  -1.400  1.00  0.00           H  
HETATM  114  H48 UNL     1       8.318  -1.004   1.081  1.00  0.00           H  
HETATM  115  H49 UNL     1       8.594  -2.808   0.880  1.00  0.00           H  
HETATM  116  H50 UNL     1      10.642  -2.419   1.149  1.00  0.00           H  
HETATM  117  H51 UNL     1       9.537   0.334  -0.269  1.00  0.00           H  
HETATM  118  H52 UNL     1      11.120   0.294  -1.703  1.00  0.00           H  
HETATM  119  H53 UNL     1       8.267   1.681  -1.716  1.00  0.00           H  
HETATM  120  H54 UNL     1       8.664   0.265  -3.690  1.00  0.00           H  
HETATM  121  H55 UNL     1       7.217   0.466   0.040  1.00  0.00           H  
HETATM  122  H56 UNL     1       6.142   1.859  -1.882  1.00  0.00           H  
HETATM  123  H57 UNL     1       2.469  -1.836  -0.029  1.00  0.00           H  
HETATM  124  H58 UNL     1       2.047  -1.107   1.924  1.00  0.00           H  
HETATM  125  H59 UNL     1       5.595  -2.391   2.083  1.00  0.00           H  
HETATM  126  H60 UNL     1       5.361  -1.594   4.938  1.00  0.00           H  
HETATM  127  H61 UNL     1       4.549  -3.157   4.435  1.00  0.00           H  
HETATM  128  H62 UNL     1       6.343  -2.895   4.077  1.00  0.00           H  
HETATM  129  H63 UNL     1       5.923  -0.161   1.691  1.00  0.00           H  
HETATM  130  H64 UNL     1       7.423  -1.029   3.302  1.00  0.00           H  
HETATM  131  H65 UNL     1       4.763   1.591   2.497  1.00  0.00           H  
HETATM  132  H66 UNL     1       5.643   0.703   4.916  1.00  0.00           H  
HETATM  133  H67 UNL     1       3.072  -0.321   4.053  1.00  0.00           H  
HETATM  134  H68 UNL     1       2.761   2.177   3.103  1.00  0.00           H  
HETATM  135  H69 UNL     1       0.260  -0.187   0.775  1.00  0.00           H  
HETATM  136  H70 UNL     1      -0.750  -0.194  -0.734  1.00  0.00           H  
CONECT    1    2    2   67   68
CONECT    2    3   32
CONECT    3    4   69   70
CONECT    4    5   29   66
CONECT    5    6   71   72
CONECT    6    7   73   74
CONECT    7    8   27   75
CONECT    8    9   10   24
CONECT    9   76   77   78
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   22   79
CONECT   14   15
CONECT   15   16   18   80
CONECT   16   17   81   82
CONECT   17   83
CONECT   18   19   20   84
CONECT   19   85
CONECT   20   21   22   86
CONECT   21   87
CONECT   22   23   88
CONECT   23   89
CONECT   24   25   90   91
CONECT   25   26   92   93
CONECT   26   27   94   95
CONECT   27   28   29
CONECT   28   96   97   98
CONECT   29   30   99
CONECT   30   31  100  101
CONECT   31   32  102  103
CONECT   32   33   66
CONECT   33   34
CONECT   34   35   54  104
CONECT   35   36
CONECT   36   37   39  105
CONECT   37   38  106  107
CONECT   38  108
CONECT   39   40   41  109
CONECT   40  110
CONECT   41   42   54  111
CONECT   42   43
CONECT   43   44   52  112
CONECT   44   45
CONECT   45   46   48  113
CONECT   46   47  114  115
CONECT   47  116
CONECT   48   49   50  117
CONECT   49  118
CONECT   50   51   52  119
CONECT   51  120
CONECT   52   53  121
CONECT   53  122
CONECT   54   55  123
CONECT   55   56
CONECT   56   57   64  124
CONECT   57   58
CONECT   58   59   60  125
CONECT   59  126  127  128
CONECT   60   61   62  129
CONECT   61  130
CONECT   62   63   64  131
CONECT   63  132
CONECT   64   65  133
CONECT   65  134
CONECT   66  135  136
END
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SMILES for HMDB0034947 (Rebaudioside C)

CC1OC(OC2C(OC34CC5(CC3=C)CCC3C(C)(CCCC3(C)C(=O)OC3OC(CO)C(O)C(O)C3O)C5CC4)OC(CO)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
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INCHI for HMDB0034947 (Rebaudioside C)

InChI=1S/C44H70O22/c1-17-12-43-10-6-22-41(3,8-5-9-42(22,4)40(58)65-38-33(57)30(54)26(50)20(14-46)61-38)23(43)7-11-44(17,16-43)66-39-35(64-36-31(55)28(52)24(48)18(2)59-36)34(27(51)21(15-47)62-39)63-37-32(56)29(53)25(49)19(13-45)60-37/h18-39,45-57H,1,5-16H2,2-4H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(-)-Rebaudioside CHMDB
Dulcoside bHMDB
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 13-{[5-hydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acidGenerator
Rebaudioside CMeSH
Chemical FormulaC44H70O22
Average Molecular Weight951.0134
Monoisotopic Molecular Weight950.435873924
IUPAC Name3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 13-{[5-hydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate
Traditional Name3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 13-{[5-hydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate
CAS Registry Number63550-99-2
SMILES
CC1OC(OC2C(OC34CC5(CC3=C)CCC3C(C)(CCCC3(C)C(=O)OC3OC(CO)C(O)C(O)C3O)C5CC4)OC(CO)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C44H70O22/c1-17-12-43-10-6-22-41(3,8-5-9-42(22,4)40(58)65-38-33(57)30(54)26(50)20(14-46)61-38)23(43)7-11-44(17,16-43)66-39-35(64-36-31(55)28(52)24(48)18(2)59-36)34(27(51)21(15-47)62-39)63-37-32(56)29(53)25(49)19(13-45)60-37/h18-39,45-57H,1,5-16H2,2-4H3
InChI KeyQSRAJVGDWKFOGU-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentSteviol glycosides
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point215 - 217 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility11 g/LALOGPS
logP-1.1ALOGPS
logP-2.9ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)11.75ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count21ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area353.9 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity217.02 m³·mol⁻¹ChemAxon
Polarizability98.43 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-328.11530932474
DeepCCS[M+Na]+302.24930932474
AllCCS[M+H]+283.732859911
AllCCS[M+H-H2O]+284.332859911
AllCCS[M+NH4]+283.132859911
AllCCS[M+Na]+282.932859911
AllCCS[M-H]-279.632859911
AllCCS[M+Na-2H]-285.132859911
AllCCS[M+HCOO]-291.132859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rebaudioside C 10V, Positive-QTOFsplash10-01zi-0302406903-fcd9c7639287ce3df0f12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rebaudioside C 20V, Positive-QTOFsplash10-01wf-0204509500-42eed6c676a3b4f4a49c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rebaudioside C 40V, Positive-QTOFsplash10-00nf-0305209301-f3b1f957f4ad7277ce042017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rebaudioside C 10V, Negative-QTOFsplash10-02aa-1500305926-776564aeab0f77acb9b72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rebaudioside C 20V, Negative-QTOFsplash10-03di-1900304423-40ebddf134efb1065d982017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rebaudioside C 40V, Negative-QTOFsplash10-01t9-4901303010-a5f6e05efeaf58381ba82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rebaudioside C 10V, Positive-QTOFsplash10-0uki-0001402908-4e7cefd45e570b3df05f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rebaudioside C 20V, Positive-QTOFsplash10-0udi-1308304419-c6574750f9d411a2c0262021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rebaudioside C 40V, Positive-QTOFsplash10-05g3-9103000341-5ccb30df3f6eed74b2192021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rebaudioside C 10V, Negative-QTOFsplash10-0002-0100000329-5ff3e69cee0d3105aee82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rebaudioside C 20V, Negative-QTOFsplash10-000i-5100000393-6b1631b1b83d97a7567f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rebaudioside C 40V, Negative-QTOFsplash10-009l-5000009320-8a9cb29443c3cd957d522021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB013540
KNApSAcK IDC00037724
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13370040
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. 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 ]
  6. Goyal SK, Samsher, Goyal RK: Stevia (Stevia rebaudiana) a bio-sweetener: a review. Int J Food Sci Nutr. 2010 Feb;61(1):1-10. doi: 10.3109/09637480903193049. [PubMed:19961353 ]
  7. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  8. 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