Structure Database (LMSD)

Common Name
6-Hydroxyluteolin 7-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-3-glucuronide
Systematic Name
5-[7-[[6-O-(4-Carboxy-3-hydroxy-3-methyl-1-oxobutyl)-β-D-glucopyranosyl]oxy]-5,6-dihydroxy-4-oxo-4H-1-benzopyran-2-yl]-2-hydroxyphenyl β-D-glucopyranosiduronic acid
Synonyms
LM ID
LMPK12111220
Formula
C33H36O22
Exact Mass
Calculate m/z
784.16983
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)
SDLWFLYLRVZYDS-SXZMRXOASA-N
InChi (Click to copy)
InChI=1S/C33H36O22/c1-33(49,7-18(36)37)8-19(38)50-9-17-22(40)24(42)27(45)31(54-17)53-16-6-15-20(23(41)21(16)39)12(35)5-13(51-15)10-2-3-11(34)14(4-10)52-32-28(46)25(43)26(44)29(55-32)30(47)48/h2-6,17,22,24-29,31-32,34,39-46,49H,7-9H2,1H3,(H,36,37)(H,47,48)/t17-,22-,24+,25+,26+,27-,28-,29+,31-,32-,33?/m1/s1
SMILES (Click to copy)
C1C=C(O)C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)=CC=1C1=CC(=O)C2C(O)=C(O)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(CC(C)(O)CC(=O)O)=O)O3)=CC=2O1

Other Databases

METABOLOMICS ID
FL3FECGS0047
PubChem CID
44258519

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 5
Aromatic Rings 3
Rotatable Bonds 13
Van der Waals Molecular Volume 649.30
Topological Polar Surface Area 374.47
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 22
logP 1.53
Molar Refractivity 179.85

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Created at
-
Updated at
18th Jun 2024