1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

2.1.2 InChI

InChI=1S/C24H22O14/c25-10-4-13(27)11-6-16(23(36-15(11)5-10)9-1-2-12(26)14(28)3-9)37-24-22(34)21(33)20(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,20-22,24,32-34H,7-8H2,(H4-,25,26,27,28,29,30)/p+1/t17-,20-,21+,22-,24-/m1/s1

2.1.3 InChI Key

ROQLTZUOXIQBDO-JZWLZXDTSA-O

2.1.4 Canonical SMILES

C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O)O)O)O

2.1.5 Isomeric SMILES

C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)O)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 171828-62-9

2. Cyanidin-3-(6'-malonylglucoside)

3. Cyanidin 3-o-(6'-o-malonylglucoside)

4. Cyanidin 3-(6"-malonylglucoside)

5. 3-[[(2r,3s,4s,5r,6s)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic Acid

6. 2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl 6-o-(carboxyacetyl)-beta-d-glucopyranoside

7. Chebi:31442

8. Dtxsid80332139

9. Cyanidin 3-(6''-malonyl)glucoside

10. Q27114312

2.3 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₂₃O₁₄+
Molecular Weight	535.4 g/mol
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	8
Exact Mass	535.10878040 g/mol
Monoisotopic Mass	535.10878040 g/mol
Topological Polar Surface Area	225 Å²
Heavy Atom Count	38
Formal Charge	1
Complexity	826
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Cyanidin-3-(6'-Malonylglucoside)

Cyanidin-3-(6'-Malonylglucoside)

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