isobetanin
 
Notes:
None found
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CAS Number: 15121-53-6Picture of molecule3D/inchi
FDA UNII: 0VS94L9GQ0
XlogP3-AA: -0.90 (est)
Molecular Weight: 550.47482000
Formula: C24 H26 N2 O13
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Category: natural substances and extractives
 
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Physical Properties:
Assay: 95.00 to 100.00 % 
Food Chemicals Codex Listed: No
Soluble in:
 water, 6.817e+005 mg/L @ 25 °C (est)
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Organoleptic Properties:
 
Odor and/or flavor descriptions from others (if found).
 
 
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Cosmetic Information:
None found
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Suppliers:
 None found
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Safety Information:
 
Hazards identification
 
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements
 
Pictogram
 
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
Not determined
Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined
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Safety in Use Information:
Category: natural substances and extractives
Recommendation for isobetanin usage levels up to:
 not for fragrance use.
 
Recommendation for isobetanin flavor usage levels up to:
 not for flavor use.
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Safety References:
EPI System: View
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EPA ACToR: Toxicology Data
EPA Substance Registry Services (SRS): Registry
Laboratory Chemical Safety Summary : 6325438
National Institute of Allergy and Infectious Diseases: Data
 (2S)-1-[(2E)-2-[(2R)-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
Chemidplus: 0015121536
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References:
 (2S)-1-[(2E)-2-[(2R)-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
NIST Chemistry WebBook: Search Inchi
Pubchem (cid): 6325438
Pubchem (cas): 15121-53-6
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Other Information:
(IUPAC): Atomic Weights of the Elements 2011 (pdf)
Videos: The Periodic Table of Videos
tgsc: Atomic Weights use for this web site
(IUPAC): Periodic Table of the Elements
CHEBI: View
KEGG (GenomeNet): C08540
HMDB (The Human Metabolome Database): HMDB29408
FooDB: FDB000786
VCF-Online: VCF Volatile Compounds in Food
ChemSpider: View
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Potential Blenders and core components note
 
None Found
 
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Potential Uses:
None Found
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Occurrence (nature, food, other): note
 beet root
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Synonyms:
isobetanidin 5-beta-D-glucopyranoside
(2S)-1-[(2E)-2-[(2R)-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
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-, (2R)-
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Articles:
PubMed: Isolation and characterization of the betalain biosynthesis gene involved in hypocotyl pigmentation of the allotetraploid Chenopodium quinoa.
PubMed: Using the SPE and Micro-HPLC-MS/MS Method for the Analysis of Betalains in Rat Plasma after Red Beet Administration.
PubMed: Betalains and phenolic compounds of leaves and stems of Alternanthera brasiliana and Alternanthera tenella.
PubMed: Comparative Study of Betacyanin Profile and Antimicrobial Activity of Red Pitahaya (Hylocereus polyrhizus) and Red Spinach (Amaranthus dubius).
PubMed: Solid-phase extraction of betanin and isobetanin from beetroot extracts using a dipicolinic acid molecularly imprinted polymer.
PubMed: Chemical quenching of singlet oxygen by betanin.
PubMed: Contribution to the characterization of Opuntia spp. juices by LC-DAD-ESI-MS/MS.
PubMed: Encapsulating betalains from Opuntia ficus-indica fruits by ionic gelation: Pigment chemical stability during storage of beads.
PubMed: Effect of solvent type and ratio on betacyanins and antioxidant activity of extracts from Hylocereus polyrhizus flesh and peel by supercritical fluid extraction and solvent extraction.
PubMed: Betalains, Phenols and Antioxidant Capacity in Cactus Pear [Opuntia ficus-indica (L.) Mill.] Fruits from Apulia (South Italy) Genotypes.
PubMed: Betanin-Enriched Red Beetroot (Beta vulgaris L.) Extract Induces Apoptosis and Autophagic Cell Death in MCF-7 Cells.
PubMed: Characterization of major betalain pigments -gomphrenin, betanin and isobetanin from Basella rubra L. fruit and evaluation of efficacy as a natural colourant in product (ice cream) development.
PubMed: HPLC-MS(n) Identification of Betalain Profile of Different Beetroot (Beta vulgaris L. ssp. vulgaris) Parts and Cultivars.
PubMed: Microencapsulation of betalains obtained from cactus fruit (Opuntia ficus-indica) by spray drying using cactus cladode mucilage and maltodextrin as encapsulating agents.
PubMed: New solvent systems for gradient counter-current chromatography in separation of betanin and its derivatives from processed Beta vulgaris L. juice.
PubMed: Characterisation of phenolics, betanins and antioxidant activities in seeds of three Chenopodium quinoa Willd. genotypes.
PubMed: Betalain and betaine composition of greenhouse- or field-produced beetroot ( Beta vulgaris L.) and inhibition of HepG2 cell proliferation.
PubMed: Versatile solvent systems for the separation of betalains from processed Beta vulgaris L. juice using counter-current chromatography.
PubMed: Characterisation and determination of in vitro antioxidant potential of betalains from Talinum triangulare (Jacq.) Willd.
PubMed: Betacyanin and other antioxidants production during growth of Opuntia stricta (Haw.) fruits.
PubMed: Sports drug testing: Analytical aspects of selected cases of suspected, purported, and proven urine manipulation.
PubMed: Thermal and pH stability of betacyanin pigment of Djulis (Chenopodium formosanum) in Taiwan and their relation to antioxidant activity.
PubMed: In vitro digestion of betalainic foods. Stability and bioaccessibility of betaxanthins and betacyanins and antioxidative potential of food digesta.
PubMed: Betalains in red and yellow varieties of the Andean tuber crop ulluco (Ullucus tuberosus).
PubMed: Impact of high-pressure carbon dioxide combined with thermal treatment on degradation of red beet (Beta vulgaris L.) pigments.
PubMed: Separation of betalains from berries of Phytolacca americana by ion-pair high-speed counter-current chromatography.
PubMed: A method for identification of diastereomers of 2-decarboxy-betacyanins and 2,17-bidecarboxy-betacyanins in reversed-phase HPLC.
PubMed: Urinary pharmacokinetics of betalains following consumption of red beet juice in healthy humans.
PubMed: Identification of betalains from petioles of differently colored Swiss chard (Beta vulgaris L. ssp. cicla [L.] Alef. Cv. Bright Lights) by high-performance liquid chromatography-electrospray ionization mass spectrometry.
PubMed: Betacyanins and phenolic compounds from Amaranthus spinosus L. and Boerhavia erecta L.
PubMed: Structural investigations on betacyanin pigments by LC NMR and 2D NMR spectroscopy.
PubMed: Color properties and stability of betacyanins from Opuntia fruits.
PubMed: Antioxidant activity of betalains from plants of the amaranthaceae.
PubMed: Betalains and phenolics in red beetroot (Beta vulgaris) peel extracts: extraction and characterisation.
PubMed: Phenolics and betacyanins in red beetroot (Beta vulgaris) root: distribution and effect of cold storage on the content of total phenolics and three individual compounds.
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