Structure Database (LMSD)

O O HO OH OH OH O O O O O OH O
Systematic Name
6,7,3',4'-Tetrahydroxyaurone 6-(4'',6''-diacetylglucoside)
Synonyms
LM ID
LMPK12130012
Formula
C25H24O13
Exact Mass
Calculate m/z
532.121695
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)
ADZWGGDYJZWMBY-LZJMAYKRSA-N
InChi (Click to copy)
InChI=1S/C25H24O13/c1-10(26)34-9-18-24(35-11(2)27)21(32)22(33)25(38-18)37-16-6-4-13-19(30)17(36-23(13)20(16)31)8-12-3-5-14(28)15(29)7-12/h3-8,18,21-22,24-25,28-29,31-33H,9H2,1-2H3/t18-,21-,22-,24-,25-/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](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
FL1A3CGS0004
PubChem CID
42607747

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 4
Aromatic Rings 2
Rotatable Bonds 8
Van der Waals Molecular Volume 457.69
Topological Polar Surface Area 202.65
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 13
logP 2.46
Molar Refractivity 127.35

Admin

Created at
-
Updated at
13th Oct 2021