myricetin-3’-O-(6”-p-coumaroyl) glucoside

myricetin-3’-O-(6”-p-coumaroyl) glucoside
Compound Structure:
Synonyms: [(3S,4S,6S)-6-[2,3-dihydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate; Myricetin 3'-O-(6''-p-coumaroyl)glucoside
Compound ID: NMPC-1279
PubChem ID:

44259435
Molecular Formula: C30H26O15
Canonical SMILES: C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=CC(=CC(=C3O)O)C4=C(C(=O)C5=C(C=C(C=C5O4)O)O)O)O)O)O)O
InChIKey: PHEXVBOYEBOWGX-DSJWELQJSA-N
About the compound:
Properties:

Chemical and Physical Properties

Computed Properties

Property Name

Property Value

Molecular Weight

626.5 g/mol

XLogP3-AA

1.8

Hydrogen Bond Donor Count

9

Hydrogen Bond Acceptor Count

15

Rotatable Bond Count

8

Exact Mass

626.12717012 g/mol

Monoisotopic Mass

626.12717012 g/mol

Topological Polar Surface Area

253Ų

Heavy Atom Count

45

Formal Charge

0

Complexity

1120

Isotope Atom Count

0

Defined Atom Stereocenter Count

3

Undefined Atom Stereocenter Count

2

Defined Bond Stereocenter Count

1

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Source: PubChem            
Source Species: Nymphaea lotus
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