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7084-24-4 molecular structure
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2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ4-chromen-1-ylium chloride

ChemBase ID: 126581
Molecular Formular: C21H21ClO11
Molecular Mass: 484.83784
Monoisotopic Mass: 484.07723917
SMILES and InChIs

SMILES:
[Cl-].O(c1c([o+]c2c(c1)c(O)cc(O)c2)c1ccc(O)c(O)c1)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO
Canonical SMILES:
OC[C@H]1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O.[Cl-]
InChI:
InChI=1S/C21H20O11.ClH/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8;/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26);1H/t16-,17-,18+,19-,21-;/m1./s1
InChIKey:
YTMNONATNXDQJF-UBNZBFALSA-N

Cite this record

CBID:126581 http://www.chembase.cn/molecule-126581.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ4-chromen-1-ylium chloride
IUPAC Traditional name
cyanidin 3-glucoside chloride
Synonyms
Cyanidin 3-O-glucoside chloride
Kuromanin chloride
Chrysontenin
Glucocyanidin
Asterin
Chrysanthemin
Purple corn color
Kuromanin chloride
Cyanidin 3-glucoside
Cyanidol 3-glucoside
Cyanidine 3-glucoside
Cyanidin 3-O-glucoside
cyanidin-3-O-beta-D-glucoside
Cyanidin 3-monoglucoside
Chrysanthemin
CAS Number
7084-24-4
EC Number
230-384-7
PubChem SID
162220911
24877707
PubChem CID
197081
Chemspider ID
170681
Wikipedia Title
Chrysanthemin

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
52976 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.3883295  H Acceptors 11 
H Donor LogD (pH = 5.5) 0.33378032 
LogD (pH = 7.4) -0.9419018  Log P 0.387 
Molar Refractivity 116.2575 cm3 Polarizability 44.011936 Å3
Polar Surface Area 193.44 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥95% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C21H21ClO11 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 52976 external link
Biochem/physiol Actions
Anthocyanin. Antioxidant. Studied for its neuroprotective property.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 52976.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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