Structure Database (LMSD)

Common Name
Tricetin 7-glucoside-3'-[6''-(3-hydroxy-3-methylglutaryl)glucoside
Systematic Name
Synonyms
LM ID
LMPK12110844
Formula
C33H38O21
Exact Mass
Calculate m/z
770.190565
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)
NIQXVLDEQKFYMK-TXMOIHERSA-N
InChi (Click to copy)
InChI=1S/C33H38O21/c1-33(48,7-21(38)39)8-22(40)49-10-20-26(43)28(45)30(47)32(54-20)52-18-3-11(2-15(37)24(18)41)16-6-14(36)23-13(35)4-12(5-17(23)51-16)50-31-29(46)27(44)25(42)19(9-34)53-31/h2-6,19-20,25-32,34-35,37,41-48H,7-10H2,1H3,(H,38,39)/t19-,20-,25-,26-,27+,28+,29-,30-,31-,32-,33?/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2OC(C3C=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(C)(O)CC(O)=O)O4)C(O)=C(O)C=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FAGGS0006
PubChem CID
44258251

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