Rebaudioside D (CED0015364)

Record Information
Version1.0
Creation Date2016-05-26 00:47:10 UTC
Update Date2026-04-06 13:00:37 UTC
SynCED IDCED0015364
Secondary Accession Numbers
  • CHEM028905
Identification
Common NameRebaudioside D
ClassSmall Molecule
Description
Rebaudioside D belongs to the terpene glycosides, a subclass of prenol lipids within the organic compounds. It has the chemical formula C50H80O28. With an average molecular weight of 1,129 g/mol, Rebaudioside D is a heavy molecule.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
4,5-Dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 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 acidHMDB
Rebaudioside DMeSH
Chemical FormulaC50H80O28
Average Molecular Mass1129.153 g/mol
Monoisotopic Mass1128.484 g/mol
CAS Registry Number63279-13-0
IUPAC Name4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 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
Traditional Name4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 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
SMILESCC12CCCC(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)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
InChI IdentifierInChI=1S/C50H80O28/c1-18-11-49-9-5-24-47(2,7-4-8-48(24,3)46(68)77-44-39(34(64)29(59)22(15-54)72-44)75-42-36(66)32(62)27(57)20(13-52)70-42)25(49)6-10-50(18,17-49)78-45-40(76-43-37(67)33(63)28(58)21(14-53)71-43)38(30(60)23(16-55)73-45)74-41-35(65)31(61)26(56)19(12-51)69-41/h19-45,51-67H,1,4-17H2,2-3H3
InChI KeyRPYRMTHVSUWHSV-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 Parents
Substituents
  • Steviol glycoside
  • Oligosaccharide
  • Diterpenoid
  • Kaurane diterpenoid
  • Fatty acyl glycoside
  • Glycosyl compound
  • O-glycosyl compound
  • Fatty acyl
  • Oxane
  • Carboxylic acid ester
  • Secondary alcohol
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Acetal
  • Carboxylic acid derivative
  • Polyol
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • Alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Primary alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic Effects
  • bitter taste ?
  • sweet taste ?
  • sweeter taste ?
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility23 g/LALOGPS
logP-1.9ALOGPS
logP-5.7ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)11.75ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count27ChemAxon
Hydrogen Donor Count17ChemAxon
Polar Surface Area453.28 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity250.98 m³·mol⁻¹ChemAxon
Polarizability114.59 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-029m-0704109648-34f353958e870f7551afNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0m2m-0404409486-063d999a1c0f9062d369Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0w4u-3605417495-a57a65ac8d1310df811dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0ay1-2900005386-a3a7cc9d878fa2258377Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0ads-4901004434-4b7149ef7fbccf4a8122Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0fb9-9800204071-5a124e542e5f383afefcNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-1900000001-1d1e46688e043a1cd6f1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0fb9-9300000000-2d6166e283a26d2d7730Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0609-9000000114-bcb96e4aeb4150eb18aeNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-2900004004-ed6e35c04fe6cba75844Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-2911103012-8028c0d6939c70069b78Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a6r-9101100000-11694f752e2de0b7a825Not AvailableView Spectrum
1D NMR1H NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
1D NMR13C NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
Toxicity Profile
Toxicity ValuesNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000233Brushes?Brushes used in personal care and cosmetics can be a source of synthetic chemical contamination due to the materials and coatings used in their manufacturing.Personal care & cosmeticsPubChem
CEDs000519Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.Electrical & Electronic EquipmentPubChem
CEDs000544Fermentation Processes For Beer?Fermentation processes for beer involve the conversion of sugars into alcohol and carbon dioxide by yeast.Food, food processing & cookwarePubChem
CEDs000545Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.Food, food processing & cookwarePubChem
CEDs000548Preparation Of Vinegar?Vinegar is produced through the fermentation of ethanol by acetic acid bacteria, resulting in a solution that typically contains 4-8% acetic acid.Food, food processing & cookwarePubChem
CEDs000549Preparation Of Wine Or Sparkling Wine?The preparation of wine or sparkling wine involves various stages, including fermentation, aging, and bottling, which can introduce potential sources of synthetic chemical contamination.Food, food processing & cookwarePubChem
CEDs000556Cigar Cigarettes?Cigar cigarettes are a source of synthetic chemical contamination due to the combustion of various tobacco blends and additives.Household cleaning & consumer productsPubChem
CEDs000561Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.Household cleaning & consumer productsPubChem
CEDs000580Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.Industrial manufacturing & chemical processingPubChem
CEDs000606Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.Agriculture & land managementPubChem
CEDs000609Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.Personal care & cosmeticsPubChem
CEDs000610Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.Personal care & cosmeticsPubChem
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000613Depilatories?Depilatories are products designed to remove unwanted hair through the application of synthetic chemicals that break down the protein structure of hair, facilitating its removal.Personal care & cosmeticsPubChem
CEDs000614Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.Personal care & cosmeticsPubChem
CEDs000615Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.Personal care & cosmeticsPubChem
CEDs000617Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000618Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.Personal care & cosmeticsPubChem
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingPubChem
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsPubChem
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsPubChem
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureCMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 1P54751Mus musculusPredicted (SEA)
Prediction Confidence Score
0.325
Applicability Domain
0.325
Statistical Significance
2.90e-04
Supporting Reference Compounds
1
E-value
2.25763
Endo-beta-N-acetylglucosaminidase structureClick to view 3D structureEndo-beta-N-acetylglucosaminidaseQ9ZB22Arthrobacter protophormiaePredicted (SEA)
Prediction Confidence Score
0.298
Applicability Domain
0.298 Low confidence
Statistical Significance
1.30e-04
Supporting Reference Compounds
1
E-value
1.01204
CD44 antigen structureClick to view 3D structureCD44 antigenP16070HumansPredicted (SEA)
Prediction Confidence Score
0.289
Applicability Domain
0.289 Low confidence
Statistical Significance
2.20e-04
Supporting Reference Compounds
1
E-value
1.71268
CD44 antigen structureClick to view 3D structureCD44 antigenP15379Mus musculusPredicted (SEA)
Prediction Confidence Score
0.289
Applicability Domain
0.289 Low confidence
Statistical Significance
2.20e-04
Supporting Reference Compounds
1
E-value
1.71268
Coagulation factor X structureClick to view 3D structureCoagulation factor XP00742HumansPredicted (SEA)
Prediction Confidence Score
0.272
Applicability Domain
0.351
Statistical Significance
0.0646
Supporting Reference Compounds
284
E-value
502.828
Click to view 3D structureN-acetyllactosaminide alpha-1,3-galactosyltransferaseP50127Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.265
Applicability Domain
0.265 Low confidence
Statistical Significance
6.90e-04
Supporting Reference Compounds
1
E-value
5.3716
Click to view 3D structureSolute carrier organic anion transporter family member 1B2Q9QZX8Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.248
Applicability Domain
0.248 Low confidence
Statistical Significance
5.30e-04
Supporting Reference Compounds
1
E-value
4.12601
Galectin-3 structureClick to view 3D structureGalectin-3P17931HumansPredicted (SEA)
Prediction Confidence Score
0.243
Applicability Domain
0.287 Low confidence
Statistical Significance
0.0023
Supporting Reference Compounds
23
E-value
17.5939
Click to view 3D structureKiller cell lectin-like receptor subfamily B member 1AP27471Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.243
Applicability Domain
0.264 Low confidence
Statistical Significance
4.80e-04
Supporting Reference Compounds
2
E-value
3.73676
Click to view 3D structureE-selectinP98105Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.242
Applicability Domain
0.242 Low confidence
Statistical Significance
2.70e-04
Supporting Reference Compounds
1
E-value
2.10193
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)
Prediction Confidence Score
0.239
Applicability Domain
0.333
Statistical Significance
0.0818
Supporting Reference Compounds
197
E-value
637.118
Gap junction beta-2 protein structureClick to view 3D structureGap junction beta-2 proteinP29033HumansPredicted (SEA)
Prediction Confidence Score
0.232
Applicability Domain
0.271 Low confidence
Statistical Significance
4.70e-04
Supporting Reference Compounds
2
E-value
3.65891
Lectin structureClick to view 3D structureLectinB4EH87Burkholderia cenocepacia (strain ATCC BAA-245 / DSM 16553 / LMG 16656/ NCTC 13227 / J2315 / CF5610) (Burkholderia cepacia (strain J2315))Predicted (SEA)
Prediction Confidence Score
0.227
Applicability Domain
0.26 Low confidence
Statistical Significance
0.002
Supporting Reference Compounds
3
E-value
15.9591
Click to view 3D structureAlpha-amylaseQ7M328Sus scrofa domesticusPredicted (SEA)
Prediction Confidence Score
0.227
Applicability Domain
0.227 Low confidence
Statistical Significance
3.60e-04
Supporting Reference Compounds
1
E-value
2.80257
Type 1 fimbrin D-mannose specific adhesin structureClick to view 3D structureType 1 fimbrin D-mannose specific adhesinP08191Escherichia coli K-12Predicted (SEA)
Prediction Confidence Score
0.227
Applicability Domain
0.26 Low confidence
Statistical Significance
0.0022
Supporting Reference Compounds
4
E-value
17.2825
Click to view 3D structureHemagglutininB4URE7Influenza A virusPredicted (SEA)
Prediction Confidence Score
0.221
Applicability Domain
0.278 Low confidence
Statistical Significance
8.50e-04
Supporting Reference Compounds
2
E-value
6.61718
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.219
Applicability Domain
0.228 Low confidence
Statistical Significance
0.3027
Supporting Reference Compounds
332
E-value
2356.65
Tyrosine-protein phosphatase non-receptor type 2 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 2P17706HumansPredicted (SEA)
Prediction Confidence Score
0.218
Applicability Domain
0.333
Statistical Significance
0.0671
Supporting Reference Compounds
60
E-value
522.602
Sialic acid-binding Ig-like lectin 7 structureClick to view 3D structureSialic acid-binding Ig-like lectin 7Q9Y286HumansPredicted (SEA)
Prediction Confidence Score
0.213
Applicability Domain
0.213 Low confidence
Statistical Significance
2.90e-04
Supporting Reference Compounds
1
E-value
2.25763
Coagulation factor XI structureClick to view 3D structureCoagulation factor XIP03951HumansPredicted (SEA)
Prediction Confidence Score
0.212
Applicability Domain
0.351
Statistical Significance
0.1685
Supporting Reference Compounds
105
E-value
1311.6
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)
Prediction Confidence Score
0.212
Applicability Domain
0.228 Low confidence
Statistical Significance
0.2992
Supporting Reference Compounds
242
E-value
2329.17
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.212
Applicability Domain
0.228 Low confidence
Statistical Significance
0.3991
Supporting Reference Compounds
407
E-value
3106.96
Galectin-9 structureClick to view 3D structureGalectin-9O00182HumansPredicted (SEA)
Prediction Confidence Score
0.209
Applicability Domain
0.287 Low confidence
Statistical Significance
0.0048
Supporting Reference Compounds
15
E-value
37.7569
Urokinase-type plasminogen activator structureClick to view 3D structureUrokinase-type plasminogen activatorP00749HumansPredicted (SEA)
Prediction Confidence Score
0.207
Applicability Domain
0.351
Statistical Significance
0.2656
Supporting Reference Compounds
151
E-value
2068.06
FUN14 domain-containing protein 1 structureClick to view 3D structureFUN14 domain-containing protein 1Q8IVP5HumansPredicted (SEA)
Prediction Confidence Score
0.204
Applicability Domain
0.204 Low confidence
Statistical Significance
0.001
Supporting Reference Compounds
1
E-value
7.94062
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0034948
FooDB IDFDB013541
Phenol Explorer IDNot Available
KNApSAcK IDC00036203
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID15631736
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available