Structure Database (LMSD)

Common Name
Geraldol 4'-glucoside
Systematic Name
3,7,4'-Trihydroxy-3'-methoxyflavone 4'-glucoside
Synonyms
LM ID
LMPK12111560
Formula
C22H22O11
Exact Mass
Calculate m/z
462.116215
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
Trifolium subterraneum (#3900)
Magnoliopsida (#3398)
Flavonoids in genotypes of Trifolium subterraneum—I : The normal flavonoid pattern of the Geraldton variety,
Phytochemistry, 1968
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
ARIJAWIBNLZFOX-RXJMTZKZSA-N
InChi (Click to copy)
InChI=1S/C22H22O11/c1-30-14-6-9(21-19(28)16(25)11-4-3-10(24)7-13(11)31-21)2-5-12(14)32-22-20(29)18(27)17(26)15(8-23)33-22/h2-7,15,17-18,20,22-24,26-29H,8H2,1H3/t15-,17-,18+,20-,22-/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(OC)C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC=3)=C(O)C(=O)C=2C=C1

Other Databases

METABOLOMICS ID
FL5F1CGS0004
PubChem CID
44258683

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 382.59
Topological Polar Surface Area 181.35
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 11
logP 2.68
Molar Refractivity 115.35

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Created at
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Updated at
5th Jun 2024