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Rebaudioside A

PubChem CID: 6918840

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Compound Synonyms Rebaudioside A, 58543-16-1, Stevioside A3, Rebaudioside-A, Truvia, Sweetener 4G-S, Rebiana, Rebaudiana a, Sooolite!-Pure, Reb A, Reb-A, REBAUDIOSIDEA, Glycoside X, Pure Via, Reb-A 97, Chrysanta AR-P, B3FUD0528F, DTXSID8047898, UNII-B3FUD0528F, INS NO.960A, CCRIS 6119, INS-960A, 19-O-beta-glucopyranosyl-13-O-(beta-glucopyranosyl(1-2)-beta-glucopyranosyl(1-3))-beta-glucopyranosyl-13-hydroxykaur-16-en-19-oic acid, FEMA NO. 4601, SG 95RA50, CHEBI:145012, DTXCID50819922, RA 95, E-960A, Glycoside A3, from Stevia rebaudiana, 19-O-beta-glucopyranosyl-13-O-(beta-glucopyranosyl(1-2)-beta-glucopyranosyl(1-3))-beta-glucopyranosylsteviol, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9S,10R,13S)-13-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-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, REBAUDIOSIDE A (USP-RS), REBAUDIOSIDE A [USP-RS], Stevia, MFCD02183463, 1-O-(13alpha-((beta-D-glucopyranosyl-(1->2)-(beta-D-glucopyranosyl-(1->3))-beta-D-glucopyranosyl)oxy)-18-oxo-5beta,8alpha,9beta,10alpha-kaur-16-en-18-yl)-beta-D-glucopyranose, 1-O-(13alpha-{[beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-beta-D-glucopyranosyl]oxy}-18-oxo-5beta,8alpha,9beta,10alpha-kaur-16-en-18-yl)-beta-D-glucopyranose, 13-((2-O-beta-D-glucopyranosyl-3-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-ent-kaur-16-en-19-oic acid beta-D-glucopyranosyl ester, 13-[(2-O-beta-D-glucopyranosyl-3-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-ent-kaur-16-en-19-oic acid beta-D-glucopyranosyl ester, Rebaudioside A (Standard), REBAUDIOSIDE A [MI], REBAUDIOSIDE A [FCC], 92332-31-5, 522 - Stevia (Soft Drink), SCHEMBL19769999, HY-N0466R, HELXLJCILKEWJH-NCGAPWICSA-N, HY-N0466, MSK40200, Rebaudioside A, >=96% (HPLC), Tox21_200565, s3796, AKOS037748820, CCG-270597, CS-5793, DB15136, OR44890, OS45158, NCGC00258119-01, (4a)-13-[(2-O-b-D-Glucopyranosyl-3-O-b-D-glucopyranosyl-b-D-glucopyranosyl)-oxy]kaur-6-en-8-oic acid b-D-glucopyranosyl ester, 1ST40200, AS-18742, DA-77374, CAS-58543-16-1, Rebaudioside A, analytical reference material, AN-604/21218002, Q63408635, Rebaudioside A, United States Pharmacopeia (USP) Reference Standard, (4.ALPHA.)-13-((O-.BETA.-D-GLUCOPYRANOSYL-(1->2)-O-(.BETA.-D-GLUCOPYRANOSYL-(1->3))-.BETA.-D-GLUCOPYRANOSYL)OXY)KAUR-16-EN-18-OIC ACID .BETA.-D-GLUCOPYRANOSYL ESTER, (4alpha)-13-((O-beta-D-GLUCOPYRANOSYL-(1->2)-O-(beta-D-GLUCOPYRANOSYL-(1->3))-beta-D-GLUCOPYRANOSYL)OXY)KAUR-16-EN-18-OIC ACID beta-D-GLUCOPYRANOSYL ESTER, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl](1R,4S,5R,9S,10R,13S)-13-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-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, 1-O-({13-[(2,3-di-O-hexopyranosylhexopyranosyl)oxy]-5,9-dimethyl-14-methylenetetracyclo[11.2.1.0~1,10~.0~4,9~]hexadec-5-yl}carbonyl)hexopyranose
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 374.0
Hydrogen Bond Donor Count 14.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC(CC1CCCCC1)C1CCCC2C1CCC13CC(C)C(CC4CCCC(CC5CCCCC5)C4CC4CCCCC4)(CCC21)C3
Np Classifier Class Kaurane and Phyllocladane diterpenoids, Tetracyclic diterpenoids
Deep Smiles OC[C@H]O[C@@H]O[C@@]CC[C@@H][C@@]C6)CC7=C)))CC[C@H][C@@]6C)CCC[C@@]6C)C=O)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))))))))[C@@H][C@H][C@@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O
Heavy Atom Count 67.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level CC1CC23CCC4C(C(O)OC5CCCCO5)CCCC4C2CCC1(OC1OCCC(OC2CCCCO2)C1OC1CCCCO1)C3
Classyfire Subclass Terpene glycosides
Isotope Atom Count 0.0
Molecular Complexity 1760.0
Database Name hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 26.0
Iupac Name [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9S,10R,13S)-13-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-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
Class Prenol lipids
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp -2.8
Superclass Lipids and lipid-like molecules
Subclass Terpene glycosides
Gsk 4 400 Rule False
Molecular Formula C44H70O23
Scaffold Graph Node Bond Level C=C1CC23CCC4C(C(=O)OC5CCCCO5)CCCC4C2CCC1(OC1OCCC(OC2CCCCO2)C1OC1CCCCO1)C3
Inchi Key HELXLJCILKEWJH-NCGAPWICSA-N
Rotatable Bond Count 13.0
State Solid
Synonyms 13-[(2-O-beta-D-Glucopyranosyl-3-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-ent-kaur-16-en-19-Oic acid beta-D-glucopyranosyl ester, 19-O-beta-Glucopyranosyl-13-O-(beta-glucopyranosyl(1-2)-beta-glucopyranosyl(1-3))-beta-glucopyranosyl-13-hydroxykaur-16-en-19-Oic acid, 19-O-beta-Glucopyranosyl-13-O-(beta-glucopyranosyl(1-2)-beta-glucopyranosyl(1-3))-beta-glucopyranosylsteviol, Reb a, Reb-a, Rebaudioside-a, Stevia, Sweetener 4g-S, 13-[(2-O-b-D-Glucopyranosyl-3-O-b-D-glucopyranosyl-b-D-glucopyranosyl)oxy]-ent-kaur-16-en-19-Oate b-D-glucopyranosyl ester, 13-[(2-O-b-D-Glucopyranosyl-3-O-b-D-glucopyranosyl-b-D-glucopyranosyl)oxy]-ent-kaur-16-en-19-Oic acid b-D-glucopyranosyl ester, 13-[(2-O-beta-D-Glucopyranosyl-3-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-ent-kaur-16-en-19-Oate beta-D-glucopyranosyl ester, 13-[(2-O-Β-D-glucopyranosyl-3-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-ent-kaur-16-en-19-Oate β-D-glucopyranosyl ester, 13-[(2-O-Β-D-glucopyranosyl-3-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-ent-kaur-16-en-19-Oic acid β-D-glucopyranosyl ester, 19-O-b-Glucopyranosyl-13-O-(b-glucopyranosyl(1-2)-b-glucopyranosyl(1-3))-b-glucopyranosyl-13-hydroxykaur-16-en-19-Oate, 19-O-b-Glucopyranosyl-13-O-(b-glucopyranosyl(1-2)-b-glucopyranosyl(1-3))-b-glucopyranosyl-13-hydroxykaur-16-en-19-Oic acid, 19-O-beta-Glucopyranosyl-13-O-(beta-glucopyranosyl(1-2)-beta-glucopyranosyl(1-3))-beta-glucopyranosyl-13-hydroxykaur-16-en-19-Oate, 19-O-Β-glucopyranosyl-13-O-(β-glucopyranosyl(1-2)-β-glucopyranosyl(1-3))-β-glucopyranosyl-13-hydroxykaur-16-en-19-Oate, 19-O-Β-glucopyranosyl-13-O-(β-glucopyranosyl(1-2)-β-glucopyranosyl(1-3))-β-glucopyranosyl-13-hydroxykaur-16-en-19-Oic acid, 19-O-b-Glucopyranosyl-13-O-(b-glucopyranosyl(1-2)-b-glucopyranosyl(1-3))-b-glucopyranosylsteviol, 19-O-Β-glucopyranosyl-13-O-(β-glucopyranosyl(1-2)-β-glucopyranosyl(1-3))-β-glucopyranosylsteviol, (2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,4S,5R,9S,10R,13S)-13-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis({[(2S,3R,4S,5S,6R)-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, Stevioside a3, Rebaudioside A, rebaudioside a
Functional Groups C=C(C)C, CO, CO[C@@H](C)OC, CO[C@H](C)OC(C)=O
Compound Name Rebaudioside A
Kingdom Organic compounds
Exact Mass 966.431
Formal Charge 0.0
Monoisotopic Mass 966.431
Hydrogen Bond Acceptor Count 23.0
Molecular Weight 967.0
Covalent Unit Count 1.0
Total Atom Stereocenter Count 26.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic heteropolycyclic compounds
Lipinski Rule Of 5 False
Inchi InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/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+/m1/s1
Smiles C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Taxonomy Direct Parent Steviol glycosides
Np Classifier Superclass Diterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Stevia Rebaudiana (Plant) Rel Props:Reference:ISBN:9770976605004
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