Rebaudioside C
precursor
Showing entry for Rebaudioside C
Identification
- PhytoHub ID
- PHUB002068
- Name
- Rebaudioside C
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- 63550-99-2
- Average Mass
- 951.022
- Monoisotopic Mass
- 950.435873894
- Chemical Formula
- C44H70O22
- IUPAC Name
- (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,5R,9S,13S)-13-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate
- InChI Key
- QSRAJVGDWKFOGU-DADQEYCJSA-N
- 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/t18-,19+,20+,21+,22?,23?,24-,25+,26+,27+,28+,29-,30-,31+,32+,33+,34-,35+,36-,37-,38-,39-,41+,42+,43+,44-/m0/s1
- SMILES
C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@]34C[C@]5(CC3=C)CCC3[C@@](C)(CCC[C@@]3(C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C5CC4)O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
- Structure
Structure for Rebaudioside C
Calculated Properties
- Solubility (ALOGPS)
- 1.10e+01 g/l
- LogS (ALOGPS)
- -1.94
- LogP (ALOGPS)
- -1.14
- Hydrogen Acceptors
- 21
- Hydrogen Donors
- 13
- Rotatable Bond Count
- 12
- Polar Surface Area
- 353.90000000000003
- Refractivity
- 217.0190999999999
- Polarizability
- 97.18885851779575
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.648397751535034
- pKa (strongest acidic)
- 11.75066207027187
- Number of Rings
- 8
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Diterpenoids
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Prenol lipids
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Terpene glycosides
- Direct Parent Name
- Steviol glycosides
- Alternative Parent Names
- ["Acetals", "Carbonyl compounds", "Carboxylic acid esters", "Fatty acyl glycosides", "Hydrocarbon derivatives", "Kaurane diterpenoids", "Monocarboxylic acids and derivatives", "O-glycosyl compounds", "Oligosaccharides", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Secondary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Acetal", "Alcohol", "Aliphatic heteropolycyclic compound", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Diterpenoid", "Fatty acyl", "Fatty acyl glycoside", "Glycosyl compound", "Hydrocarbon derivative", "Kaurane diterpenoid", "Monocarboxylic acid or derivatives", "O-glycosyl compound", "Oligosaccharide", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Polyol", "Primary alcohol", "Secondary alcohol", "Steviol glycoside"]
Spectra from Phytohub
Food Sources
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available