Arillatose B , CAS No.137941-45-8

CAS: 137941-45-8 Cat. No.: A1295825 PubChem CID: 6325724

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Namen und Kennungen

Kanonisches Lächeln

COC1=C(C=CC(=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O

IUPAC Name

[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

InChIKey

XMBZZLUIFFOAHR-YQTDNFGYSA-N

INCHI

1S/C22H30O14/c1-32-12-6-10(2-4-11(12)25)3-5-15(26)33-8-14-16(27)18(29)19(30)21(34-14)36-22(9-24)20(31)17(28)13(7-23)35-22/h2-6,13-14,16-21,23-25,27-31H,7-9H2,1H3/b5-3+/t13-,14-,16-,17-,18+,19-,20+,21-,22+/m1/s1

Isomere SMILES

COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O

Alternative CAS-Nummer

137941-45-8

PubChem CID

6325724

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Klasse Cinnamic acids and derivatives
      • Subclass Hydroxycinnamic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: Cinnamic acids and derivatives
• Subclass: Hydroxycinnamic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumaric acids and derivatives
• Alternative Parents: Cinnamic acid esters C-glycosyl compounds Disaccharides O-glycosyl compounds Methoxyphenols Phenoxy compounds Methoxybenzenes Anisoles Styrenes 1-hydroxy-2-unsubstituted benzenoids Ketals Alkyl aryl ethers Fatty acid esters Oxanes Oxolanes Enoate esters Secondary alcohols Oxacyclic compounds Polyols Monocarboxylic acids and derivatives Carbonyl compounds Primary alcohols Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Cinnamic acid ester - Coumaric acid or derivatives - O-glycosyl compound - Glycosyl compound - Disaccharide - C-glycosyl compound - Methoxyphenol - Methoxybenzene - Styrene - Phenol ether - Phenoxy compound - Anisole - 1-hydroxy-2-unsubstituted benzenoid - Fatty acid ester - Phenol - Ketal - Alkyl aryl ether - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Oxane - Oxolane - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Secondary alcohol - Carboxylic acid ester - Polyol - Acetal - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Oxacycle - Ether - Organoheterocyclic compound - Carbonyl group - Organic oxide - Organooxygen compound - Alcohol - Primary alcohol - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 518.500 g/mol
• XLogP3: -2.000
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 10
• Exact Mass: 518.164 Da
• Monoisotopic Mass: 518.164 Da
• Topological Polar Surface Area: 225.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 750.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 9
• 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