Structure Database (LMSD)

Common Name
Hibiscetin 8-methyl ether 3-rhamnoside
Systematic Name
3-[(6-Deoxy-α-L-mannopyranosyl)oxy]-5,7-dihydroxy-8-methoxy-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one
Synonyms
  • 8-Hydroxymyricetin 8-methyl ether 3-rhamnoside
LM ID
LMPK12113269
Formula
C22H22O13
Exact Mass
Calculate m/z
494.106045
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/
Erica verticillata (#1830100)
Magnoliopsida (#3398)
Flavonoids of Erica verticillata,
J Nat Prod, 1995

String Representations

InChiKey (Click to copy)
RGKGMHFSTIUBJZ-LGSCFAJWSA-N
InChi (Click to copy)
InChI=1S/C22H22O13/c1-6-13(27)16(30)17(31)22(33-6)35-21-15(29)12-8(23)5-11(26)19(32-2)20(12)34-18(21)7-3-9(24)14(28)10(25)4-7/h3-6,13,16-17,22-28,30-31H,1-2H3/t6-,13-,16+,17+,22-/m0/s1
SMILES (Click to copy)
O[C@@H]1[C@H](O)[C@@H](O)[C@H](C)O[C@H]1OC1C(C2C(=CC(=C(C=2OC=1C1=CC(=C(C(=C1)O)O)O)OC)O)O)=O

Other Databases

METABOLOMICS ID
FL5FFGGS0001
PubChem CID
101929800

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 400.17
Topological Polar Surface Area 221.81
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 13
logP 2.53
Molar Refractivity 118.45

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Created at
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Updated at
5th Jun 2024