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Rhein-8-O-β-D-glucopyranoside - 98%, high purity , CAS No.113443-70-2
Basic Description
Specifications & Purity
≥98%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Anthracenes
Subclass
Anthracenecarboxylic acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Anthracenecarboxylic acids
Alternative Parents
Anthraquinones Phenolic glycosides Naphthalenecarboxylic acids Hexoses C-glycosyl compounds Aryl ketones Phenoxides Oxanes Vinylogous acids Secondary alcohols Oxacyclic compounds Organic calcium salts Monocarboxylic acids and derivatives Polyols Dialkyl ethers Carboxylic acids Organic zwitterions Organic oxides Hydrocarbon derivatives Primary alcohols
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Anthracene carboxylic acid - 9,10-anthraquinone - Anthraquinone - Phenolic glycoside - 2-naphthalenecarboxylic acid - 2-naphthalenecarboxylic acid or derivatives - Hexose monosaccharide - Glycosyl compound - C-glycosyl compound - Aryl ketone - Phenoxide - Monosaccharide - Oxane - Vinylogous acid - Ketone - Secondary alcohol - Dialkyl ether - Polyol - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Oxacycle - Organic calcium salt - Ether - Alcohol - Organooxygen compound - Primary alcohol - Organic zwitterion - Organic salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
calcium;3-carboxy-9,10-dioxo-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-1,8-diolate
INCHI
InChI=1S/C21H18O11.Ca/c22-5-11-16(26)18(28)19(29)20(32-11)7-1-2-9(23)14-13(7)15(25)8-3-6(21(30)31)4-10(24)12(8)17(14)27;/h1-4,11,16,18-20,22-24,26,28-29H,5H2,(H,30,31);/q;+2/p-2/t11-,16-,18+,19-,20+;/m1./s1
InChIKey
XXVBCAMVOFYHJP-WJGQHNSASA-L
Smiles
C1=CC(=C2C(=C1C3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2=O)C(=CC(=C4)C(=O)O)[O-])[O-].[Ca+2]
Isomeric SMILES
C1=CC(=C2C(=C1[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2=O)C(=CC(=C4)C(=O)O)[O-])[O-].[Ca+2]
PubChem CID
54676854
Molecular Weight
484.4
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
484.400 g/mol
XLogP3
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
11
Rotatable Bond Count
3
Exact Mass
484.032 Da
Monoisotopic Mass
484.032 Da
Topological Polar Surface Area
208.000 Ų
Heavy Atom Count
33
Formal Charge
0
Complexity
771.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
5
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
2
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