Structure Database (LMSD)

Systematic Name
5,2',4'-Trihydroxy-3,7,5'-trimethoxyflavone 2'-galactosyl-(1->4)-glucoside
Synonyms
LM ID
LMPK12112737
Formula
C30H36O18
Exact Mass
Calculate m/z
684.19017
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
SFBFBTDIDWLYBW-NMMFRIIKSA-N
InChi (Click to copy)
InChI=1S/C30H36O18/c1-41-10-4-13(34)19-16(5-10)44-26(28(43-3)21(19)36)11-6-15(42-2)12(33)7-14(11)45-29-25(40)23(38)27(18(9-32)47-29)48-30-24(39)22(37)20(35)17(8-31)46-30/h4-7,17-18,20,22-25,27,29-35,37-40H,8-9H2,1-3H3/t17-,18-,20+,22+,23-,24-,25-,27-,29-,30+/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O3)[C@@H](CO)O2)C=C(O)C(OC)=CC=1C1=C(OC)C(=O)C2C(O)=CC(OC)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FDDGS0004
PubChem CID
44259684

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

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Created at
-
Updated at
23rd Dec 2021