Grandifloroside - ≥95% , CAS No.61186-24-1

CAS: 61186-24-1 Cat. No.: G1252536 PubChem CID: 20056012

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C=CC1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)O)CCOC(=O)C=CC3=CC(=C(C=C3)O)O
• IUPAC Name: (2S,3R,4S)-4-[2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyethyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid
• InChIKey: ZPEFYJBGAZLAKK-IBKSRVHKSA-N
• INCHI: 1S/C25H30O13/c1-2-13-14(7-8-35-19(29)6-4-12-3-5-16(27)17(28)9-12)15(23(33)34)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h2-6,9,11,13-14,18,20-22,24-28,30-32H,1,7-8,10H2,(H,33,34)/b6-4+/t13-,14+,18-,20-,21+,22-,24+,25+/m1/s1
• Isomeric SMILES: C=C[C@@H]1[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O)CCOC(=O)/C=C/C3=CC(=C(C=C3)O)O
• PubChem CID: 20056012

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Terpene glycosides

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Terpene glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Terpene glycosides
• Alternative Parents: Cinnamic acid esters Coumaric acids and derivatives O-glycosyl compounds Aromatic monoterpenoids Iridoids and derivatives Monocyclic monoterpenoids Catechols Styrenes 1-hydroxy-2-unsubstituted benzenoids Sugar acids and derivatives 1-hydroxy-4-unsubstituted benzenoids Fatty acid esters Oxanes Monosaccharides Dicarboxylic acids and derivatives Vinylogous esters Enoate esters Secondary alcohols Carboxylic acids Polyols Acetals Oxacyclic compounds Organic oxides Primary alcohols Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Terpene glycoside - Hydroxycinnamic acid or derivatives - Cinnamic acid ester - Coumaric acid or derivatives - Cinnamic acid or derivatives - O-glycosyl compound - Secoiridoid-skeleton - Glycosyl compound - Aromatic monoterpenoid - Monoterpenoid - Monocyclic monoterpenoid - Styrene - Catechol - Fatty acid ester - 1-hydroxy-2-unsubstituted benzenoid - Sugar acid - 1-hydroxy-4-unsubstituted benzenoid - Phenol - Dicarboxylic acid or derivatives - Benzenoid - Monosaccharide - Oxane - Monocyclic benzene moiety - Fatty acyl - Vinylogous ester - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Secondary alcohol - Carboxylic acid ester - Acetal - Organoheterocyclic compound - Oxacycle - Carboxylic acid - Carboxylic acid derivative - Polyol - Alcohol - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Primary alcohol - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.
• 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 538.500 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 11
• Exact Mass: 538.169 Da
• Monoisotopic Mass: 538.169 Da
• Topological Polar Surface Area: 213.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 888.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1