Structure Database (LMSD)

O HO HO HO O O O OH OH O
Common Name
Hispidulin 7-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12111150
Formula
C22H22O10
Exact Mass
Calculate m/z
446.1213
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

String Representations

InChiKey (Click to copy)
HCWDWJFVGNXGNS-HUECEVEHSA-N
InChi (Click to copy)
InChI=1S/C22H22O10/c1-9-17(25)19(27)20(28)22(30-9)32-15-8-14-16(18(26)21(15)29-2)12(24)7-13(31-14)10-3-5-11(23)6-4-10/h3-9,17,19-20,22-23,25-28H,1-2H3/t9-,17-,19+,20+,22-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)C=C2OC(C3C=CC(O)=CC=3)=CC(=O)C2=C(O)C=1OC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

METABOLOMICS ID
FL3FEAGS0046
PubChem CID
101932121

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 373.80
Topological Polar Surface Area 161.12
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 10
logP 3.42
Molar Refractivity 113.45

Admin

Created at
-
Updated at
25th Nov 2021