1,3,6-Trihydroxy-2-methylanthraquinone 3-O-alpha-L-rhamnosyl-(1->2)-beta-D-glucoside - ≥95% , CAS No.87686-88-2

CAS: 87686-88-2 Cat. No.: T664036 Molecular Weight: 578.52

GRADE & PURITY ≥95%

Synonyms

2-Methyl-1,3,6-trihydroxy-9,10-anthraquinone 3-O-α-rhamnosyl-(1→2)-β-glucoside

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Synonyms

2-Methyl-1, 3, 6-trihydroxy-9, 10-anthraquinone 3-O-α-rhamnosyl-(1→2)-β-glucoside

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(C(=C4C(=C3)C(=O)C5=C(C4=O)C=CC(=C5)O)O)C)CO)O)O)O)O)O
• IUPAC Name: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,6-dihydroxy-2-methylanthracene-9,10-dione
• InChIKey: UMBHTGLJTANWCB-ICXAYODDSA-N
• INCHI: 1S/C27H30O14/c1-8-14(6-13-16(17(8)30)20(33)11-4-3-10(29)5-12(11)19(13)32)39-27-25(23(36)21(34)15(7-28)40-27)41-26-24(37)22(35)18(31)9(2)38-26/h3-6,9,15,18,21-31,34-37H,7H2,1-2H3/t9-,15+,18-,21+,22+,23-,24+,25+,26-,27+/m0/s1
• Isomeric SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(C(=C4C(=C3)C(=O)C5=C(C4=O)C=CC(=C5)O)O)C)CO)O)O)O)O)O
• Alternate CAS: 87686-88-2
• Molecular Weight: 578.52

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Anthracenes
      • Subclass Anthraquinones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Anthracenes
• Subclass: Anthraquinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxyanthraquinones
• Alternative Parents: Phenolic glycosides O-glycosyl compounds Disaccharides Aryl ketones 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Oxanes Vinylogous acids Secondary alcohols Polyols Oxacyclic compounds Acetals Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hydroxyanthraquinone - Phenolic glycoside - Disaccharide - Glycosyl compound - O-glycosyl compound - Aryl ketone - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Oxane - Vinylogous acid - Ketone - Secondary alcohol - Acetal - Oxacycle - Organoheterocyclic compound - Polyol - Alcohol - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Primary alcohol - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroxyanthraquinones. These are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group.
• External Descriptors: disaccharide derivative - dihydroxyanthraquinone

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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: 对光线敏感
• Molecular Weight: 578.500 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 5
• Exact Mass: 578.164 Da
• Monoisotopic Mass: 578.164 Da
• Topological Polar Surface Area: 233.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 964.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• 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: 1