Structure Database (LMSD)

O O HO HO OH O HO O OH O HO OH
Common Name
Chalconaringenin 2'-(6''-p-coumarylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12120248
Formula
C30H28O12
Exact Mass
Calculate m/z
580.15808
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

String Representations

InChiKey (Click to copy)
WGZRJKFSELNVFI-SHMJDIPRSA-N
InChi (Click to copy)
InChI=1S/C30H28O12/c31-18-7-1-16(2-8-18)5-11-21(34)26-22(35)13-20(33)14-23(26)41-30-29(39)28(38)27(37)24(42-30)15-40-25(36)12-6-17-3-9-19(32)10-4-17/h1-14,24,27-33,35,37-39H,15H2/b11-5+,12-6+/t24-,27-,28+,29-,30-/m1/s1
SMILES (Click to copy)
C1(O)C=C(O)C(C(=O)/C=C/C2C=CC(O)=CC=2)=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C3C=CC(O)=CC=3)=O)O2)C=1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

METABOLOMICS ID
FL1CAAGS0002
PubChem CID
42607602

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 4
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 516.58
Topological Polar Surface Area 205.51
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 12
logP 3.56
Molar Refractivity 149.70

Admin

Created at
-
Updated at
14th Oct 2021