Structure Database (LMSD)

Systematic Name
3,5,2'-Trihydroxy-7,8,4'-trimethoxyflavone 5-glucosyl-(1->2)-galactoside
Synonyms
LM ID
LMPK12113282
Formula
C30H36O18
Exact Mass
Calculate m/z
684.19017
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

String Representations

InChiKey (Click to copy)
OQZJWEMBBHKFKJ-NGHVOEHASA-N
InChi (Click to copy)
InChI=1S/C30H36O18/c1-41-10-4-5-11(12(33)6-10)25-23(39)20(36)17-13(7-14(42-2)26(43-3)27(17)47-25)44-30-28(22(38)19(35)16(9-32)46-30)48-29-24(40)21(37)18(34)15(8-31)45-29/h4-7,15-16,18-19,21-22,24,28-35,37-40H,8-9H2,1-3H3/t15-,16-,18-,19+,21+,22+,24-,28-,29+,30-/m1/s1
SMILES (Click to copy)
C1(O)C=C(OC)C=CC=1C1=C(O)C(=O)C2C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](O)[C@@H](O)[C@@H](CO)O3)=CC(OC)=C(OC)C=2O1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL5FFLGS0001
PubChem CID
44260039

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 5
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 570.16
Topological Polar Surface Area 281.03
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 18
logP 2.23
Molar Refractivity 164.14

Admin

Created at
-
Updated at
28th Nov 2021