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Kuromanin

ChemSpider ID: 170681
Molecular Formula: C₂₁H₂₁ClO₁₁
Average mass: 484.837799 Da
Monoisotopic mass: 484.07724 Da
Systematic name

2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-chromeniumyl β-D-glucopyranoside chloride
SMILES and InChIs

SMILES:

[Cl-].O(c1c([o+]c2c(c1)c(O)cc(O)c2)c3ccc(O)c(O)c3)[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO Copied

Std. 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 Copied

Std. InChIKey:

YTMNONATNXDQJF-UBNZBFALSA-N Copied
Cite this record
CSID:170681, http://www.chemspider.com/Chemical-Structure.170681.html (accessed 09:02, Jun 20, 2013) Copied

Names and Identifiers

Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}chromenium chloride

2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}chromeniumchlorid

2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-chromeniumyl β-D-glucopyranoside chloride

2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-chromeniumyl-β-D-glucopyranosidechlorid

2-(3,4-Dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl β-D-glucopyranoside chloride

7084-24-4 [RN]

Chlorure de 2-(3,4-dihydroxyphényl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]oxy}chroménium

Chlorure de β-D-glucopyranoside de 2-(3,4-dihydroxyphényl)-5,7-dihydroxy-3-chroméniumyle

Cyanidin Chloride 3-Glucoside

Kuromanin

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Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:		# of Rule of 5 Violations:
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	11	#H bond donors:	8
#Freely Rotating Bonds:	12	Polar Surface Area:	105.44 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	mmHg at 25°C

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Toxicology/Environmental Databases	Virtual Library

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Kuromanin

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