Structure Database (LMSD)

Common Name
6-Hydroxyluteolin 6-glucoside-7-[6'''-(3-hydroxy-3-methylglutaryl)glucoside]
Systematic Name
Synonyms
LM ID
LMPK12111219
Formula
C33H38O21
Exact Mass
Calculate m/z
770.190565
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)
FIZMLXFRUFYIEH-AZSDOANBSA-N
InChi (Click to copy)
InChI=1S/C33H38O21/c1-33(48,7-20(38)39)8-21(40)49-10-19-24(42)27(45)28(46)31(53-19)51-17-6-16-22(14(37)5-15(50-16)11-2-3-12(35)13(36)4-11)25(43)30(17)54-32-29(47)26(44)23(41)18(9-34)52-32/h2-6,18-19,23-24,26-29,31-32,34-36,41-48H,7-10H2,1H3,(H,38,39)/t18-,19-,23-,24-,26+,27+,28-,29-,31-,32+,33?/m1/s1
SMILES (Click to copy)
C1C=C(O)C(O)=CC=1C1=CC(=O)C2C(O)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)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
FL3FECGS0046
PubChem CID
44258518

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 5
Aromatic Rings 3
Rotatable Bonds 13
Van der Waals Molecular Volume 643.15
Topological Polar Surface Area 357.40
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 21
logP 1.72
Molar Refractivity 179.79

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Created at
-
Updated at
3rd Jan 2022