1-O-feruloyl-β-D-glucose

1-O-feruloyl-β-D-glucose
Compound Structure:
Synonyms: 1-O-feruloyl-beta-D-glucose;1-Feruloyl-D-glucose;CHEBI:81321;Ferulic acid acyl-|A-D-glucoside;Ferulic Acid Acyl-beta-D-glucoside;trans-p-feruloyl-beta-D-glucopyranoside;1-[3-(4-Hydroxy-3-Methoxyphenyl)-2-propenoate] beta-D-Glucopyranose
Compound ID: NMPC-113
PubChem ID:

https://pubchem.ncbi.nlm.nih.gov/compound/13962928
Molecular Formula: C16H20O9
Canonical SMILES: COC1=C(C=CC(=C1)C=CC(=O)OC2C(C(C(C(O2)CO)O)O)O)O
InChIKey: JWRQVQWBNRGGPK-PMQCXRHVSA-N
About the compound:

1-O-feruloyl-beta-D-glucose is a beta-D-glucoside compound formed through the formal condensation of ferulic acid's carboxy group with the anomeric hydroxy group of beta-D-glucose. This compound serves a role as both an antioxidant and a plant metabolite. It belongs to the categories of beta-D-glucoside, cinnamate ester, phenols, and aromatic ether, and it is functionally related to ferulic acid. 1-O-feruloyl-beta-D-glucose is naturally occurring and can be found in various organisms, including Balanophora japonica and Linaria japonica.
Properties:

Chemical and Physical Properties

Property Name

Property Value

Molecular Weight

356.32 g/mol

XLogP3-AA

-0.3

Hydrogen Bond Donor Count

5

Hydrogen Bond Acceptor Count

9

Rotatable Bond Count

6

Exact Mass

356.11073221 g/mol

Monoisotopic Mass

356.11073221 g/mol

Topological Polar Surface Area

146Ų

Heavy Atom Count

25

Formal Charge

0

Complexity

469

Isotope Atom Count

0

Defined Atom Stereocenter Count

5

Undefined Atom Stereocenter Count

0

Defined Bond Stereocenter Count

1

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Source: PubChem
Source Species: Luffa cylindrica
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