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

CAS: 11013-97-1 Cat. No.: M158426 Formula: C₂₉H₃₆O₁₅ Peso molecolare: 624.59

QUALITÀ & PUREZZA ≥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

Specifiche

Sinonimi

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

Specifiche e purezza

≥90%(E)

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥90%(E)

Nomi e identificatori

Pubchem Sid

488195282

Pubchem Sid Url

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

Sorrisi canonici

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

Isomeri 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

Peso molecolare

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
    • Classe Flavonoids
      • Subclass Flavonoid glycosides
        • Level5 Flavonoid O-glycosides
          • Level6 Flavonoid-7-O-glycosides

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Sensibilità: light sensitive
• Peso molecolare: 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