Np mrd loader

Record Information
Version1.0
Created at2022-06-29 22:08:31 UTC
Updated at2022-06-29 22:08:32 UTC
NP-MRD IDNP0141049
Secondary Accession NumbersNone
Natural Product Identification
Common NameRebaudioside I
DescriptionRebaudioside! 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. Thus, rebaudioside! Is considered to be an isoprenoid. It was first documented in 2021 (PMID: 35696247). Based on a literature review a significant number of articles have been published on Rebaudioside! (PMID: 35741943) (PMID: 35694162) (PMID: 35600273) (PMID: 35861972).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC50H80O28
Average Mass1129.1620 Da
Monoisotopic Mass1128.48361 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
C[C@@]12CCC[C@](C)([C@H]1CC[C@@]13CC(=C)[C@@](C1)(CC[C@@H]23)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
InChI Identifier
InChI=1S/C50H80O28/c1-18-11-49-9-5-24-47(2,7-4-8-48(24,3)46(68)77-44-37(67)38(29(59)22(15-54)72-44)74-41-34(64)31(61)26(56)19(12-51)69-41)25(49)6-10-50(18,17-49)78-45-40(76-43-36(66)33(63)28(58)21(14-53)71-43)39(30(60)23(16-55)73-45)75-42-35(65)32(62)27(57)20(13-52)70-42/h19-45,51-67H,1,4-17H2,2-3H3/t19-,20-,21-,22-,23-,24+,25+,26-,27-,28-,29-,30-,31+,32+,33+,34-,35-,36-,37-,38+,39+,40-,41+,42+,43+,44+,45+,47-,48-,49-,50+/m1/s1
InChI KeyBSVKOVOOJNJHBR-PBQKZBBNSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID24606171
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound92023627
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Muenprasitivej N, Tao R, Nardone SJ, Cho S: The Effect of Steviol Glycosides on Sensory Properties and Acceptability of Ice Cream. Foods. 2022 Jun 14;11(12). pii: foods11121745. doi: 10.3390/foods11121745. [PubMed:35741943 ]
  2. Karl CM, Vidakovic A, Pjevac P, Hausmann B, Schleining G, Ley JP, Berry D, Hans J, Wendelin M, Konig J, Somoza V, Lieder B: Individual Sweet Taste Perception Influences Salivary Characteristics After Orosensory Stimulation With Sucrose and Noncaloric Sweeteners. Front Nutr. 2022 May 25;9:831726. doi: 10.3389/fnut.2022.831726. eCollection 2022. [PubMed:35694162 ]
  3. Younes M, Aquilina G, Engel KH, Fowler PJ, Frutos Fernandez MJ, Furst P, Gurtler R, Gundert-Remy U, Husoy T, Manco M, Mennes W, Moldeus P, Passamonti S, Shah R, Waalkens-Berendsen I, Wright M, Barat Baviera JM, Degen G, Herman L, Leblanc JC, Wolfle D, Aguilera J, Giarola A, Smeraldi C, Vianello G, Castle L: Safety of the proposed amendment of the specifications for enzymatically produced steviol glycosides (E 960c): Rebaudioside D produced via enzymatic bioconversion of purified stevia leaf extract. EFSA J. 2022 May 16;20(5):e07291. doi: 10.2903/j.efsa.2022.7291. eCollection 2022 May. [PubMed:35600273 ]
  4. Rycerz K, Jaworska-Adamu J, Krawczyk A, Arciszewski MB: Immunoreactivity of acetylcholinesterase and M1 muscarinic receptors in the hippocampus and striatum of rats treated with Rebaudioside A. Pol J Vet Sci. 2022 Jun;25(2):303-310. doi: 10.24425/pjvs.2022.141815. [PubMed:35861972 ]
  5. Hsu CL, Fang M, Tseng HC, Lin YT, Tseng SH, Wang DY, Hwang DF: Comprehensive detection of 120 additives in food using nontargeted MS data acquisition. J Food Drug Anal. 2021 Sep 15;29(3):419-432. doi: 10.38212/2224-6614.3366. [PubMed:35696247 ]