Structure Database (LMSD)

Common Name
6-Hydroxyluteolin 3'-methyl ether 7-[6''-(3-hydroxy-3-methylglutaryl)glucoside]
Systematic Name
7-[[6-O-(4-Carboxy-3-hydroxy-3-methyl-1-oxobutyl)-β-D-glucopyranosyl]oxy]-5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one
Synonyms
LM ID
LMPK12111214
Formula
C28H30O16
Exact Mass
Calculate m/z
622.15339
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/
Frullania muscicola (#236150)
Jungermanniopsida (#186771)
Acylated flavone and glycerol glucosides from two Frullania species,
Phytochemistry, 1993

String Representations

InChiKey (Click to copy)
UIKVEVPMKBTFAC-XWWHQYJYSA-N
InChi (Click to copy)
InChI=1S/C28H30O16/c1-28(39,8-19(31)32)9-20(33)41-10-18-23(35)25(37)26(38)27(44-18)43-17-7-16-21(24(36)22(17)34)13(30)6-14(42-16)11-3-4-12(29)15(5-11)40-2/h3-7,18,23,25-27,29,34-39H,8-10H2,1-2H3,(H,31,32)/t18-,23-,25+,26-,27-,28?/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(C)(O)CC(=O)O)O2)=CC2OC(C3C=C(OC)C(O)=CC=3)=CC(=O)C=2C(O)=C1O

Other Databases

METABOLOMICS ID
FL3FECGS0041
PubChem CID
102152472

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 4
Aromatic Rings 3
Rotatable Bonds 11
Van der Waals Molecular Volume 525.06
Topological Polar Surface Area 265.18
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 16
logP 2.83
Molar Refractivity 148.90

Admin

Created at
-
Updated at
18th Jun 2024