Genipin-1-b-D-gentiobioside - analytical standard , CAS No.29307-60-6

CAS: 29307-60-6 Cat. No.: G303341 Peso molecular: 550.5 PubChem CID: 3082301

GRADE & PURITY Analytical standard

Synonyms

Genipin 1--D-gentiobioside | CYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID, 1-((6-O-.BETA.-D-GLUCOPYRANOSYL-.BETA.-D-GLUCOPYRANOSYL)OXY)-1,4A,5,7A-TETRAHYDRO-7-(HYDROXYMETHYL)-, METHYL ESTER, (1S,4AS,7AS)- | GENIPIN 1-O-.BETA.-D-GENTIOBIOSIDE | HY-N2094 | C16965 |

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

Genipin 1--D-gentiobioside | CYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID, 1-((6-O-.BETA.-D-GLUCOPYRANOSYL-.BETA.-D-GLUCOPYRANOSYL)OXY)-1, 4A, 5, 7A-TETRAHYDRO-7-(HYDROXYMETHYL)-, METHYL ESTER, (1S, 4AS, 7AS)- | GENIPIN 1-O-.BETA.-D-GENTIOBIOSIDE | HY-N2094 | C16965 |

Especificaciones y pureza

analytical standard

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Analytical standard

Nombres e identificadores

• Sonrisas canónicas: COC(=O)C1=COC(C2C1CC=C2CO)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O
• IUPAC Name: methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
• InChIKey: FYZYXYLPBWLLGI-AUOPOVQUSA-N
• INCHI: 1S/C23H34O15/c1-33-20(32)10-6-34-21(13-8(4-24)2-3-9(10)13)38-23-19(31)17(29)15(27)12(37-23)7-35-22-18(30)16(28)14(26)11(5-25)36-22/h2,6,9,11-19,21-31H,3-5,7H2,1H3/t9-,11-,12-,13-,14-,15-,16+,17+,18-,19-,21+,22-,23+/m1/s1
• Isómeros SMILES: COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
• PubChem CID: 3082301
• Peso molecular: 550.5

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Prenol lipids
• Subclass: Terpene glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Iridoid O-glycosides
• Alternative Parents: Disaccharides O-glycosyl compounds Bicyclic monoterpenoids Iridoids and derivatives Oxanes Vinylogous esters Enoate esters Methyl esters Secondary alcohols Monocarboxylic acids and derivatives Acetals Polyols Oxacyclic compounds Carbonyl compounds Primary alcohols Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Iridoid o-glycoside - Disaccharide - Glycosyl compound - Iridoid-skeleton - O-glycosyl compound - Bicyclic monoterpenoid - Monoterpenoid - Oxane - Enoate ester - Methyl ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous ester - Secondary alcohol - Carboxylic acid ester - Carboxylic acid derivative - Polyol - Oxacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Acetal - Organic oxide - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Primary alcohol - Organooxygen compound - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton.
• 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

Objetivos asociados (no humanos)

RAW264.7 (28094 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Punto de inflamación (°C): 281°C
• Punto de ebullición (°C): 835.3°C
• Peso molecular: 550.500 g/mol
• XLogP3: -4.500
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 9
• Exact Mass: 550.19 Da
• Monoisotopic Mass: 550.19 Da
• Topological Polar Surface Area: 234.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 894.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 13
• 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