Structure Database (LMSD)

Common Name
Hibiscetin 8,3',5'-trimethyl ether 3-rhamnoside
Systematic Name
3-[(6-Deoxy-α-L-mannopyranosyl)oxy]-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-8-methoxy-4H-1-benzopyran-4-one
Synonyms
  • 8-Hydroxymyricetin 8,3',5'-trimethyl ether 3-rhamnoside
LM ID
LMPK12113271
Formula
C24H26O13
Exact Mass
Calculate m/z
522.137345
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)
BMVUUIRNCIIOAO-SSZMAEPFSA-N
InChi (Click to copy)
InChI=1S/C24H26O13/c1-8-15(27)18(30)19(31)24(35-8)37-23-17(29)14-10(25)7-11(26)21(34-4)22(14)36-20(23)9-5-12(32-2)16(28)13(6-9)33-3/h5-8,15,18-19,24-28,30-31H,1-4H3/t8-,15-,18+,19+,24-/m0/s1
SMILES (Click to copy)
C1(O)=C(OC)C2OC(C3C=C(OC)C(O)=C(OC)C=3)=C(O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FFGGS0003
PubChem CID
101929802

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 434.77
Topological Polar Surface Area 199.81
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 3.14
Molar Refractivity 128.22

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Created at
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Updated at
4th Jun 2024