Structure Database (LMSD)

Common Name
Palasitrin
Systematic Name
(Z)-6-(β-D-Glucopyranosyloxy)-2-[[3-(β-D-glucopyranosyloxy)-4-hydroxyphenyl]methylene]benzofuran-3 (2H)-one
Synonyms
LM ID
LMPK12130006
Formula
C27H30O15
Exact Mass
Calculate m/z
594.158476
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Aurone flavonoids [PK1213]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Rhus (#4012)
Magnoliopsida (#3398)
Survey of anthoxanthins. Part IX. Isolation and constitution of palasitrin,
J Chem Soc, 1955

String Representations

InChiKey (Click to copy)
HXDMAFOJZRTAQK-FXBRDNGPSA-N
InChi (Click to copy)
InChI=1S/C27H30O15/c28-8-17-20(32)22(34)24(36)26(41-17)38-11-2-3-12-14(7-11)39-16(19(12)31)6-10-1-4-13(30)15(5-10)40-27-25(37)23(35)21(33)18(9-29)42-27/h1-7,17-18,20-30,32-37H,8-9H2/b16-6-/t17-,18-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1
SMILES (Click to copy)
C12C(=O)/C(=C/C3C=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C(O)=CC=3)/OC=1C=C(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)C=C2

Other Databases

METABOLOMICS ID
FL1A1CGS0002
PubChem CID
101935232

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 502.79
Topological Polar Surface Area 251.50
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 15
logP 0.80
Molar Refractivity 142.37

Admin

Created at
-
Updated at
28th Feb 2025