Peonidin-3-rutinoside

Peonidin-3-rutinoside
Compound Structure:
Synonyms: LMPK12010237;(2R,4S,5R)-2-[[(3S,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
Compound ID: NMPC-1393
PubChem ID:

44256842
Molecular Formula: C28H33O15
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)OC)O)O)O)O)O)O)O)O
InChIKey: ONQVTPMFYSRRLL-XPBTXNSHSA-O
About the compound:
Properties:

Chemical and Physical Properties

Computed Properties

Property Name

Property Value

Molecular Weight

609.6 g/mol

Hydrogen Bond Donor Count

9

Hydrogen Bond Acceptor Count

14

Rotatable Bond Count

7

Exact Mass

609.18194534 g/mol

Monoisotopic Mass

609.18194534 g/mol

Topological Polar Surface Area

229Ų

Heavy Atom Count

43

Formal Charge

1

Complexity

898

Isotope Atom Count

0

Defined Atom Stereocenter Count

5

Undefined Atom Stereocenter Count

5

Defined Bond Stereocenter Count

0

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Source: PubChem                       

                                                                                             
Source Species: Carissa edulis
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