Secondary Metabolites Search

CYANIDIN-3-O-(6-O-CIS-P-COUMAROYL-2-O-BETA-D-XYLOPYRANOSYL)-BETA-D-GLUCOPYRANOSIDE-5-O-BETA-D-GLUCOPYRANOSIDE

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Structure

2D structure of CYANIDIN-3-O-(6-O-CIS-P-COUMAROYL-2-O-BETA-D-XYLOPYRANOSYL)-BETA-D-GLUCOPYRANOSIDE-5-O-BETA-D-GLUCOPYRANOSIDE
2D structure
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3D model

Drawn and modelled with RDKit, 3D viewer 3Dmol.js.

Names and identifiers

Name

CYANIDIN-3-O-(6-O-CIS-P-COUMAROYL-2-O-BETA-D-XYLOPYRANOSYL)-BETA-D-GLUCOPYRANOSIDE-5-O-BETA-D-GLUCOPYRANOSIDE

IUPAC name

3-(((2S,3S,5S)-4,5-dihydroxy-6-((((Z)-3-(4-hydroxyphenyl)acryloyl)oxy)methyl)-3-(((2S,4R,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-(((2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)chromenylium

SMILES

C1[C@H]([C@H](C([C@@H](O1)O[C@@H]2[C@@H](OC([C@H](C2O)O)COC(\C(=C(/C3=CC=C(C=C3)O)[H])[H])=O)OC5=C([O+]=C4C=C(C=C(C4=C5)O[C@H]6[C@H](C([C@@H](C(O6)CO)O)O)O)O)C7=CC(=C(C=C7)O)O)O)O)O

General information

Molecular formula

C41H45O22+

Molecular weight

889.79 g/mol

Monoisotopic mass

889.2397 Da

Classification

Pathway:
Shikimates and Phenylpropanoids
Superclass:
Flavonoids
Class:
Anthocyanidins
Glycoside:
Yes

Chemical classification: NPClassifier (Kim et al., 2021)

Plants with the compound

Plant Plant part Amount Reference
Sambucus nigra L. fruit -
Duke, James A. 1992. Handbook of phytochemical constituents of GRAS herbs and other economic plants. Boca Raton, FL. CRC Press.