Methyl Hesperidine - ≥90%(E) , CAS No.11013-97-1

CAS: 11013-97-1 Cat. No.: M158426 Summenformel: C₂₉H₃₆O₁₅ Molekulargewicht: 624.59

QUALITÄT & REINHEIT ≥90%(E)

Synonyms

CCRIS 4278 | Methyl hesperidin | Tox21_302739 | K324U7386B | METHYL HESPERIDIN [WHO-DD] | Methylhesperidin | A802151 | AC-11572 | (2S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-te

Storage

Room temperature

Shipped In

Normal

Spezifikationen

Synonyme

CCRIS 4278 | Methyl hesperidin | Tox21_302739 | K324U7386B | METHYL HESPERIDIN [WHO-DD] | Methylhesperidin | A802151 | AC-11572 | (2S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-te

Spezifikationen & Reinheit

≥90%(E)

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥90%(E)

Namen und Kennungen

Pubchem Sid

488195282

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488195282

Kanonisches Lächeln

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)OC)O)O)O)O)O)O)O

IUPAC Name

(2S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one

InChIKey

GUMSHIGGVOJLBP-SLRPQMTOSA-N

INCHI

1S/C29H36O15/c1-11-22(32)24(34)26(36)28(41-11)40-10-20-23(33)25(35)27(37)29(44-20)42-13-7-14(30)21-15(31)9-17(43-19(21)8-13)12-4-5-16(38-2)18(6-12)39-3/h4-8,11,17,20,22-30,32-37H,9-10H2,1-3H3/t11-,17-,20+,22-,23+,24+,25-,26+,27+,28+,29+/m0/s1

Isomere SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)OC)O)O)O)O)O)O)O

Molekulargewicht

624.59

Reaxy-Rn

51576172

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=51576172&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Klasse Flavonoids
      • Subclass Flavonoid glycosides
        • Ebene5 Flavonoid O-glycosides
          • Ebene6 Flavonoid-7-O-glycosides

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: Flavonoids
• Subclass: Flavonoid glycosides
• Intermediate Tree Nodes: Flavonoid O-glycosides
• Direct Parent: Flavonoid-7-O-glycosides
• Alternative Parents: 4'-O-methylated flavonoids 3'-O-methylated flavonoids 5-hydroxyflavonoids Flavanones Phenolic glycosides Chromones Disaccharides O-glycosyl compounds Dimethoxybenzenes Anisoles Aryl alkyl ketones Phenoxy compounds 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids Oxanes Vinylogous acids Secondary alcohols Polyols Oxacyclic compounds Acetals Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Flavonoid-7-o-glycoside - 3p-methoxyflavonoid-skeleton - 4p-methoxyflavonoid-skeleton - Hydroxyflavonoid - Flavanone - 5-hydroxyflavonoid - Flavan - Phenolic glycoside - Glycosyl compound - O-glycosyl compound - Disaccharide - Chromone - Chromane - Benzopyran - 1-benzopyran - Dimethoxybenzene - O-dimethoxybenzene - Aryl alkyl ketone - Aryl ketone - Phenoxy compound - Phenol ether - Anisole - Methoxybenzene - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Benzenoid - Oxane - Vinylogous acid - Secondary alcohol - Ketone - Ether - Polyol - Organoheterocyclic compound - Oxacycle - Acetal - Organic oxide - Organic oxygen compound - Alcohol - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.
• External Descriptors: rutinoside - disaccharide derivative - dimethoxyflavanone - monohydroxyflavanone - flavanone 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

Chemische und physikalische Eigenschaften

• Empfindlichkeit: light sensitive
• Molekulargewicht: 624.600 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 8
• Exact Mass: 624.205 Da
• Monoisotopic Mass: 624.205 Da
• Topological Polar Surface Area: 223.000 Ų
• Heavy Atom Count: 44
• Formal Charge: 0
• Complexity: 956.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 11
• 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