Structure Database (LMSD)

Common Name
Orientin
Systematic Name
8-β-D-Glucopyranosyl-3',4',5,7-tetrahydroxyflavone
Synonyms
  • Luteolin 8-C-beta-D-glucopyranoside
LM ID
LMPK12110470
Formula
C21H20O11
Exact Mass
Calculate m/z
448.100565
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

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/
Persicaria orientalis (#467334)
Magnoliopsida (#3398)
[A new glycoside type of flavone series. I. Isolation of luteolin & apigenine glycosides from Polygonum orientale].,
Arch Pharm Ber Dtsch Pharm Ges, 1958
Pubmed ID: 13534563

String Representations

InChiKey (Click to copy)
PLAPMLGJVGLZOV-VPRICQMDSA-N
InChi (Click to copy)
InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2/t14-,17-,18+,19-,21+/m1/s1
SMILES (Click to copy)
C1(O)=C([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C2OC(C3C=CC(O)=C(O)C=3)=CC(=O)C=2C(O)=C1

Other Databases

Wikipedia
Orientin
KEGG ID
C10114
CHEBI ID
7781
METABOLOMICS ID
FL3FACCS0002
PubChem CID
5281675
PDB ID
USE

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 365.29
Topological Polar Surface Area 203.35
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 11
logP 2.13
Molar Refractivity 109.95

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Created at
-
Updated at
7th Jun 2021