Structure Database (LMSD)

O O O HO O OH O O O O O OH O OH
Systematic Name
6,7,3',4'-Tetrahydroxyaurone 6-(2'',4'',6''-triacetylglucoside)
Synonyms
LM ID
LMPK12130013
Formula
C27H26O14
Exact Mass
Calculate m/z
574.13226
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
NINVIEQDXJUHKJ-YYZWBCLOSA-N
InChi (Click to copy)
InChI=1S/C27H26O14/c1-11(28)36-10-20-25(37-12(2)29)23(35)26(38-13(3)30)27(41-20)40-18-7-5-15-21(33)19(39-24(15)22(18)34)9-14-4-6-16(31)17(32)8-14/h4-9,20,23,25-27,31-32,34-35H,10H2,1-3H3/t20-,23+,25-,26-,27-/m1/s1
SMILES (Click to copy)
C12C(=O)C(=CC3C=C(O)C(O)=CC=3)OC=1C(O)=C(O[C@H]1[C@H](OC(C)=O)[C@@H](O)[C@H](OC(C)=O)[C@@H](COC(=O)C)O1)C=C2

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL1A3CGS0005
PubChem CID
42607748

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 4
Aromatic Rings 2
Rotatable Bonds 10
Van der Waals Molecular Volume 498.44
Topological Polar Surface Area 208.72
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 14
logP 3.03
Molar Refractivity 136.90

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Created at
-
Updated at
13th Oct 2021