Structure Database (LMSD)

Common Name
Hibiscetin 8,3'-dimethyl ether 3-rhamnoside
Systematic Name
3-[(6-Deoxy-α-L-mannopyranosyl)oxy]-2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-8-methoxy-4H-1-benzopyran-4-one
Synonyms
  • 8-Hydroxymyricetin 8,5'-dimethyl ether 3-rhamnoside
LM ID
LMPK12113270
Formula
C23H24O13
Exact Mass
Calculate m/z
508.121695
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
Erica verticillata (#1830100)
Magnoliopsida (#3398)
Flavonoids of Erica verticillata,
J Nat Prod, 1995
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
SLKYVXNLSZNUTP-YAHRKBNESA-N
InChi (Click to copy)
InChI=1S/C23H24O13/c1-7-14(27)17(30)18(31)23(34-7)36-22-16(29)13-9(24)6-11(26)20(33-3)21(13)35-19(22)8-4-10(25)15(28)12(5-8)32-2/h4-7,14,17-18,23-28,30-31H,1-3H3/t7-,14-,17+,18+,23-/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(OC)C=2OC=1C1=CC(=C(C(OC)=C1)O)O)O)O)=O

Other Databases

METABOLOMICS ID
FL5FFGGS0002
PubChem CID
101929801

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 417.47
Topological Polar Surface Area 210.81
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 13
logP 2.84
Molar Refractivity 123.33

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Created at
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Updated at
5th Jun 2024