1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol;chloride

2.1.2 InChI

InChI=1S/C27H30O15.ClH/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10;/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31);1H

2.1.3 InChI Key

ADZHXBNWNZIHIX-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O)O.[Cl-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Cyanidin 3-rutinoside (chloride);cyanidin 3-o-rutinoside (chloride);sambucin (chloride)

2. Db-044635

3. Ft-0630455

2.3 Create Date

2007-02-09

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₃₁ClO₁₅
Molecular Weight	631.0 g/mol
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	6
Exact Mass	630.1351480 g/mol
Monoisotopic Mass	630.1351480 g/mol
Topological Polar Surface Area	240 Å²
Heavy Atom Count	43
Formal Charge	0
Complexity	883
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	10
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

Cyanidin 3-Rutinoside

Cyanidin 3-Rutinoside

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