Structure Database (LMSD)

Common Name
6-Hydroxyluteolin 7-[3''-(3-hydroxy-3-methylglutaryl)glucoside]
Systematic Name
5,6,7,3',4'-Pentahydroxyflavone 7-[3''-(3-hydroxy-3-methylglutaryl)glucoside]
Synonyms
LM ID
LMPK12111208
Formula
C27H28O16
Exact Mass
Calculate m/z
608.13774
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
Frullania muscicola (#236150)
Jungermanniopsida (#186771)
Acylated flavone and glycerol glucosides from two Frullania species,
Phytochemistry, 1993
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
TWASANFVJKQVEK-CKYAXUSESA-N
InChi (Click to copy)
InChI=1S/C27H28O16/c1-27(39,7-18(32)33)8-19(34)43-25-22(36)17(9-28)42-26(24(25)38)41-16-6-15-20(23(37)21(16)35)13(31)5-14(40-15)10-2-3-11(29)12(30)4-10/h2-6,17,22,24-26,28-30,35-39H,7-9H2,1H3,(H,32,33)/t17-,22-,24-,25+,26-,27?/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](OC(=O)CC(C)(O)CC(=O)O)[C@H](O)[C@@H](CO)O2)=CC2OC(C3C=C(O)C(O)=CC=3)=CC(=O)C=2C(O)=C1O

Other Databases

METABOLOMICS ID
FL3FECGS0035
PubChem CID
102147833

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 4
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 507.76
Topological Polar Surface Area 276.18
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 16
logP 2.53
Molar Refractivity 144.01

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Created at
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Updated at
18th Jun 2024