Maritimein , CAS No.490-54-0

CAS: 490-54-0 Cat. No.: M1058558 EC Number: 207-712-2 PubChem CID: 6450184

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

Canonical Smiles

C1=CC(=C(C=C1C=C2C(=O)C3=C(O2)C(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O)O)O

IUPAC Name

(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one

InChIKey

SYRURBPRFQUYQS-RHEJLWEFSA-N

INCHI

1S/C21H20O11/c22-7-14-16(26)18(28)19(29)21(32-14)31-12-4-2-9-15(25)13(30-20(9)17(12)27)6-8-1-3-10(23)11(24)5-8/h1-6,14,16,18-19,21-24,26-29H,7H2/b13-6-/t14-,16-,18+,19-,21-/m1/s1

Isomeric SMILES

C1=CC(=C(C=C1/C=C\2/C(=O)C3=C(O2)C(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O

Alternate CAS

490-54-0

PubChem CID

6450184

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Flavonoids
      • Subclass Flavonoid glycosides
        • Level5 Flavonoid O-glycosides
          • Level6 Aurone O-glycosides

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Flavonoids
• Subclass: Flavonoid glycosides
• Intermediate Tree Nodes: Flavonoid O-glycosides
• Direct Parent: Aurone O-glycosides
• Alternative Parents: Aurone flavonoids Phenolic glycosides Hexoses O-glycosyl compounds Coumarans Benzofurans Catechols Aryl ketones 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Oxanes Benzene and substituted derivatives Secondary alcohols Oxacyclic compounds Acetals Polyols Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aurone-6-o-glycoside - Aurone - Phenolic glycoside - Hexose monosaccharide - Glycosyl compound - O-glycosyl compound - Benzofuran - Coumaran - Catechol - Aryl ketone - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Oxane - Monosaccharide - Monocyclic benzene moiety - Secondary alcohol - Ketone - Polyol - Organoheterocyclic compound - Oxacycle - Acetal - Organooxygen compound - Organic oxygen compound - Organic oxide - Alcohol - Hydrocarbon derivative - Primary alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aurone o-glycosides. These are aurone flavonoids containing a carbohydrate moiety O-glycosidically bound to the aurone skeleton.
• 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

Chemical and Physical Properties

• Molecular Weight: 448.400 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 4
• Exact Mass: 448.101 Da
• Monoisotopic Mass: 448.101 Da
• Topological Polar Surface Area: 186.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 714.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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