Valerosidate - ≥99% , CAS No.29505-31-5

CAS: 29505-31-5 Cat. No.: V941415 PubChem CID: 10457051

GRADE & PURITY ≥99%

Storage

Room temperature

Specifications

Specifications & Purity

≥99%

Storage

Room temperature

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC(C)CC(=O)OC1C2C(CC(C2(C)O)O)C(=CO1)COC3C(C(C(C(O3)CO)O)O)O
• IUPAC Name: [(1S,4aS,6S,7S,7aS)-6,7-dihydroxy-7-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate
• InChIKey: LANCLZFYVLANQS-RHMPUOGUSA-N
• INCHI: 1S/C21H34O11/c1-9(2)4-14(24)32-19-15-11(5-13(23)21(15,3)28)10(7-29-19)8-30-20-18(27)17(26)16(25)12(6-22)31-20/h7,9,11-13,15-20,22-23,25-28H,4-6,8H2,1-3H3/t11-,12-,13+,15-,16-,17+,18-,19+,20-,21-/m1/s1
• Isomeric SMILES: CC(C)CC(=O)O[C@H]1[C@H]2[C@H](C[C@@H]([C@@]2(C)O)O)C(=CO1)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
• PubChem CID: 10457051

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: Hexoses O-glycosyl compounds Bicyclic monoterpenoids Iridoids and derivatives Fatty acid esters Oxanes Tertiary alcohols Secondary alcohols Carboxylic acid esters Cyclic alcohols and derivatives Polyols Acetals Oxacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Primary alcohols Carbonyl compounds Organic oxides
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Terpene glycoside - Hexose monosaccharide - Glycosyl compound - Iridoid-skeleton - O-glycosyl compound - Bicyclic monoterpenoid - Monoterpenoid - Fatty acid ester - Fatty acyl - Oxane - Monosaccharide - Tertiary alcohol - Cyclic alcohol - Secondary alcohol - Carboxylic acid ester - Organoheterocyclic compound - Polyol - Oxacycle - Acetal - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Primary alcohol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Alcohol - Organooxygen compound - Aliphatic heteropolycyclic 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: terpene glycoside

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: 462.500 g/mol
• XLogP3: -1.700
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 8
• Exact Mass: 462.21 Da
• Monoisotopic Mass: 462.21 Da
• Topological Polar Surface Area: 175.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 697.000
• 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