Structure Database (LMSD)

Systematic Name
5,7-Dihydroxy-3,6,8,4'-tetramethoxyflavone 7-glucosyl-(1->3)-galactoside
Synonyms
LM ID
LMPK12113302
Formula
C31H38O18
Exact Mass
Calculate m/z
698.20582
Status
Active
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)
CPQQGBFDSMDQET-VXQIZAGSSA-N
InChi (Click to copy)
InChI=1S/C31H38O18/c1-41-12-7-5-11(6-8-12)23-26(42-2)18(36)15-19(37)27(43-3)29(28(44-4)24(15)47-23)49-31-22(40)25(17(35)14(10-33)46-31)48-30-21(39)20(38)16(34)13(9-32)45-30/h5-8,13-14,16-17,20-22,25,30-35,37-40H,9-10H2,1-4H3/t13-,14-,16+,17+,20+,21-,22-,25+,30+,31+/m1/s1
SMILES (Click to copy)
C1C=C(OC)C=CC=1C1=C(OC)C(=O)C2C(O)=C(OC)C(O[C@H]3[C@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O4)[C@@H](O)[C@@H](CO)O3)=C(OC)C=2O1

Other Databases

METABOLOMICS ID
FL5FGAGS0002
PubChem CID
44260051

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 5
Aromatic Rings 3
Rotatable Bonds 11
Van der Waals Molecular Volume 587.46
Topological Polar Surface Area 270.03
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 18
logP 2.54
Molar Refractivity 169.03

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Created at
-
Updated at
28th Nov 2021