AG0034IO

7659-95-2 | (2S)-4-[2-[(2S)-2-Carboxy-5-(β-D-glucopyranosyloxy)-2,3-dihydro-6-hydroxy-1H-indol-1-yl]ethenyl]-2,3-dihydro-2,6-pyridinedicarboxylic acid

AG0034IO

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CAS Number	7659-95-2
Catalog Number	AG0034IO(AGN-PC-0UA3AC)
Chemical Name	(2S)-4-[2-[(2S)-2-Carboxy-5-(β-D-glucopyranosyloxy)-2,3-dihydro-6-hydroxy-1H-indol-1-yl]ethenyl]-2,3-dihydro-2,6-pyridinedicarboxylic acid
EC Number	231-628-5
IUPAC Name	(2S)-1-[(2E)-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
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/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/t12-,14-,17+,18+,19-,20+,24+/m0/s1
InChI Key	DHHFDKNIEVKVKS-FMOSSLLZSA-N
MDL Number	MFCD00060076
Molecular Formula	C24H26N2O13
Molecular Weight	550.4688
SMILES	C(=O)(O)[C@H]1N(C2=CC(=C(C=C2C1)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO)O)C=CC=1C[C@H](N=C(C1)C(=O)O)C(=O)O
Synonyms	7659-95-2, B0397, C08540, AC1O44K9, CHEBI:3080, Betanin (Red Beet extract diluted with Dextrin), DHHFDKNIEVKVKS-FMOSSLLZSA-N, (2S)-1-[(2E)-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)tetrahydropyran-2-yl]oxy-indolin-1-ium-2-carboxylate, Betanin, Phytolaccanin, Betanine, Beta vulgaris, Beetroot red, UNII-5YJC992ZP6, Betanin - 100G 100g, Betanidin 5-beta-D-glucopyranoside, C24H26N2O13, EINECS 231-628-5, C24-H26-N2-O13, NSC 170989, CID11953901, betanin, (S-(R*,S*)-(E,E))-isomer, A10132, C08551, C020228, (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*)]-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, 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-[(2S)-2-carboxy-5-(.beta.-D-glucopyranosyloxy)-2,3-dihydro-6-hydroxy-1H-indol-1-yl]ethenyl]-2,3-dihydro-, (2S)-, 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*)]-,

Complexity	1070
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	7
Defined Bond Stereocenter Count	1
Exact Mass	550.143g/mol
Formal Charge	0
Heavy Atom Count	39
Hydrogen Bond Acceptor Count	14
Hydrogen Bond Donor Count	8
Isotope Atom Count	0
Molecular Weight	550.473g/mol
Monoisotopic Mass	550.143g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	249A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	-0.9

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	\N
Hazard statements	H302-H315-H319-H335
Packing Group	\N
Precautionary statements	P261-P305+P351+P338
UN Code	\N

Certificate of Analysis

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