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Betanin

PubChem CID: 6540685

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Compound Synonyms Betanine, Phytolaccanin, 5YJC992ZP6, BETANIN [MI], INS-162BETANIN, E-162BETANIN, (15S)-BETANIN, INS NO.162BETANIN, UNII-5YJC992ZP6, Betanidin 5-beta-D-glucopyranoside, EINECS 231-628-5, NSC 170989, NSC-170989, (2S)-4-[2-[(2S)-2-Carboxy-5-(beta-D-glucopyranosyloxy)-2,3-dihydro-6-hydroxy-1H-indol-1-yl]ethenyl]-2,3-dihydro-2,6-pyridinedicarboxylic acid, BETANIDIN 5-.BETA.-D-GLUCOPYRANOSIDE, (2S)-4-[(E)-2-[(2S)-2-carboxy-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid, betanidin 5-O-beta-glucoside, (S-(R*,R*))-4-(2-(2-CARBOXY-5-(.BETA.-D-GLUCOPYRANOSYLOXY)-2,3-DIHYDRO-6-HYDROXY-1H-INDOL-1-YL)VINYL)-2,3-DIHYDROPYRIDINE-2,6-DICARBOXYLIC ACID, (S-(R*,R*))-4-(2-(2-Carboxy-5-(beta-D-glucopyranosyloxy)-2,3-dihydro-6-hydroxy-1H-indol-1-yl)vinyl)-2,3-dihydropyridine-2,6-dicarboxylic acid, (S-(R*,R*-(E,E)))-2-CARBOXY-1-((2,6-DICARBOXY-2,3-DIHYDRO-4(1H)-PYRIDINYLIDENE ETHYLIDENE)-5-(.BETA.-D-GLUCOPYRANOSYLOXY)-2,3-DIHYDRO-6-HYDROXY-1H-INDOLIUM HYDROXIDE, INNER SALT, (S-(R*,R*-(E,E)))-2-Carboxy-1-((2,6-dicarboxy-2,3-dihydro-4(1H)-pyridinylidene)ethylidene)-5-(beta-D-glucopyranosyloxy)-2,3-dihydro-6-hydroxy-1H-indolium hydroxide, inner salt, 2,6-PYRIDINEDICARBOXYLIC ACID, 4-(2-(2-CARBOXY-5-(.BETA.-D-GLUCOPYRANOSYLOXY)-2,3-DIHYDRO-6-HYDROXY-1H-INDOL-1-YL)ETHENYL)-2,3-DIHYDRO-, (S-(R*,R*))-, 2,6-Pyridinedicarboxylic acid, 4-(2-(2-carboxy-5-(beta-D-glucopyranosyloxy)-2,3-dihydro-6-hydroxy-1H-indol-1-yl)ethenyl)-2,3-dihydro-, (S-(R*,R*))-, (2S)-1-((2Z)-2-((2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene)-6-hydroxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,3-dihydroindol-1-ium-2-carboxylate, (2S)-1-(2-((2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene)-6-hydroxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,3-dihydroindol-1-ium-2-carboxylate, (2S)-1-[(2Z)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylate, (2S)-1-[2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylate, (2S)-4-((E)-2-((2S)-2-carboxy-6-hydroxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,3-dihydroindol-1-yl)ethenyl)-2,3-dihydropyridine-2,6-dicarboxylic acid, [S-(R*,R*)]-4-[2-[2-Carboxy-5-(beta-D-glucopyranosyloxy)-2,3-dihydro-6-hydroxy-1H-indol-1-yl]vinyl]-2,3-dihydropyridine-2,6-dicarboxylic acid, DTXSID80997924, CTMLKIKAUFEMLE-FTNGGYTGSA-N, AKOS040750788, HY-112578, CS-0046867, Q420138, (S-(R*,R*-(E,E)))-2-CARBOXY-1-((2,6-DICARBOXY-2,3-DIHYDRO-4(1H)-PYRIDINYLIDENE ETHYLIDENE)-5-(BETA-D-GLUCOPYRANOSYLOXY)-2,3-DIHYDRO-6-HYDROXY-1H-INDOLIUM HYDROXIDE, INNER SALT, 231-628-5
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 247.0
Hydrogen Bond Donor Count 8.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCC(CCC2CCC3CC(CC4CCCCC4)CCC23)CC1
Np Classifier Class Betalain alkaloids
Deep Smiles OC[C@H]O[C@@H]OcccC[C@H]Nc5cc9O))))/C=C/C=CC=N[C@@H]C6)C=O)O))))C=O)O))))))))C=O)O))))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 39.0
Classyfire Class Organooxygen compounds
Scaffold Graph Node Level C1CCC(OC2CCC3C(CCN3CCC3CCNCC3)C2)OC1
Classyfire Subclass Carbohydrates and carbohydrate conjugates
Isotope Atom Count 0.0
Molecular Complexity 1060.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 7.0
Iupac Name (2S)-4-[(E)-2-[(2S)-2-carboxy-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Organic oxygen compounds
Xlogp -1.3
Gsk 4 400 Rule False
Molecular Formula C24H26N2O13
Scaffold Graph Node Bond Level C(=CN1CCc2cc(OC3CCCCO3)ccc21)C1=CC=NCC1
Prediction Swissadme 0.0
Inchi Key CTMLKIKAUFEMLE-FTNGGYTGSA-N
Silicos It Class Soluble
Fcsp3 0.4166666666666667
Logs -2.509
Rotatable Bond Count 8.0
Logd -0.299
Synonyms betanin
Esol Class Soluble
Functional Groups CC(=O)O, CO, cN(C)/C=C/C1=CC(C(=O)O)=NCC1, cO, cO[C@@H](C)OC
Compound Name Betanin
Prediction Hob Swissadme 0.0
Exact Mass 550.143
Formal Charge 0.0
Monoisotopic Mass 550.143
Hydrogen Bond Acceptor Count 15.0
Molecular Weight 550.5
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 1.0
Lipinski Rule Of 5 False
Esol -2.051278753846155
Inchi InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27-31H,4-5,8H2,(H,32,33)(H,34,35)(H,36,37)/b2-1+/t12-,14-,17+,18+,19-,20+,24+/m0/s1
Smiles C1[C@H](N=C(C=C1/C=C/N2[C@@H](CC3=CC(=C(C=C32)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)O)C(=O)O)C(=O)O
Nring 4.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 1.0
Egan Rule False
Np Classifier Superclass Tyrosine alkaloids

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