LIPID MAPS

Structure Database (LMSD)

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Common Name

Epiafzelechin 3-O-beta-D-allopyranoside

Systematic Name

Synonyms

LM ID

LMPK12020026

Formula

C₂₁H₂₄O₁₀

Exact Mass

Calculate m/z

436.13695

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

XWMNERHJDTUVJN-PUWMBYMRSA-N

InChi (Click to copy)

InChI=1S/C21H24O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-6,15-28H,7-8H2/t15-,16-,17-,18-,19-,20-,21-/m1/s1

SMILES (Click to copy)

C1(O)C=C2O[C@H](C3C=CC(O)=CC=3)[C@H](O[C@H]3[C@H](O)[C@H](O)[C@H](O)[C@@H](CO)O3)CC2=C(O)C=1

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Viridiplantae (#33090)

Flavonoid imported from http://metabolomics.jp/

Other Databases

METABOLOMICS ID

FL63AAGS0002

PubChem CID

44257057

Calculated Physicochemical Properties

Heavy Atoms 31

Rings 4

Aromatic Rings 2

Rotatable Bonds 4

Van der Waals Molecular Volume 372.68

Topological Polar Surface Area 173.44

Hydrogen Bond Donors 7

Hydrogen Bond Acceptors 10

logP 1.67

Molar Refractivity 107.15

Admin

Created at

Updated at

15th Oct 2021