Structure Database (LMSD)

Systematic Name
6-Hydroxy-7-methyl-3',4',5'-trimethoxyaurone 4-O-rhamnoside
Synonyms
LM ID
LMPK12130046
Formula
C25H28O11
Exact Mass
Calculate m/z
504.163165
Status
Active
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/

String Representations

InChiKey (Click to copy)
ZFYBKKDWUKPQDX-LUAQVOIOSA-N
InChi (Click to copy)
InChI=1S/C25H28O11/c1-10-13(26)9-14(36-25-22(30)21(29)19(27)11(2)34-25)18-20(28)15(35-23(10)18)6-12-7-16(31-3)24(33-5)17(8-12)32-4/h6-9,11,19,21-22,25-27,29-30H,1-5H3/b15-6+/t11-,19-,21+,22+,25-/m0/s1
SMILES (Click to copy)
C1(O)C(C)=C2O/C(=C/C3C=C(OC)C(OC)=C(OC)C=3)/C(=O)C2=C(O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)C=1

Other Databases

METABOLOMICS ID
FL1AAKGM0002
PubChem CID
42607776

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 4
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 445.39
Topological Polar Surface Area 157.51
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 11
logP 2.98
Molar Refractivity 127.42

Admin

Created at
-
Updated at
13th Oct 2021