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3,3',4',5,5',7-Hexahydroxyflavylium

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Name

3,3',4',5,5',7-Hexahydroxyflavylium

EINECS N/A
CAS No. 13270-61-6 Density 1.3469 (rough estimate)
PSA 134.52000 LogP 2.61450
Solubility N/A Melting Point N/A
Formula C15H11O7 Boiling Point 364.18°C (rough estimate)
Molecular Weight 303.248 Flash Point N/A
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 13270-61-6 (delphinidin) Hazard Symbols N/A
Synonyms

C017185

Article Data 6

3,3',4',5,5',7-Hexahydroxyflavylium Specification

This chemical is called 3,3',4',5,5',7-Hexahydroxyflavylium, and its IUPAC name is 2-(3,4,5-trihydroxyphenyl)chromenylium-3,5,7-triol. With the molecular formula of C15H11O7, its molecular weight is 303.26. The CAS registry number of this chemical is 13270-61-6, and its classification codes are Mutation data; Natural Product.

Other characteristics of the 3,3',4',5,5',7-Hexahydroxyflavylium can be summarised as followings: (1)#H bond acceptors: 7; (2)#H bond donors: 6; (3)#Freely Rotating Bonds: 7; (4)Polar Surface Area: 68.52 Å2; (5)Rotatable Bond Count: 1; (6)Tautomer Count: 618; (7)Exact Mass: 303.050478; (8)MonoIsotopic Mass: 303.050478; (9)Topological Polar Surface Area: 122; (10)Heavy Atom Count: 22; (11)Formal Charge: 1; (12)Complexity: 380; (13)Isotope Atom Count: 0; (14)Defined Atom StereoCenter Count: 0; (15)Undefined Atom StereoCenter Count: 0; (16)Defined Bond StereoCenter Count: 0; (17)Undefined Bond StereoCenter Count: 0; (18)Covalently-Bonded Unit Count: 1; (19)Feature 3D Donor Count: 6; (20)Feature 3D Ring Count: 3.

You can still convert the following datas into molecular structure: 
1.SMILES: Oc1cc(cc(O)c1O)c3[o+]c2cc(O)cc(O)c2cc3O
2.InChI: InChI=1/C15H10O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5H,(H5-,16,17,18,19,20,21)/p+1
3.InChIKey: JKHRCGUTYDNCLE-IKLDFBCSAG

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