Structure Database (LMSD)

Common Name
Chrysoeriol 7-O-8-C-bisglucoside
Systematic Name
Synonyms
  • Knautoside
LM ID
LMPK12110765
Formula
C28H32O16
Exact Mass
Calculate m/z
624.16904
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/

String Representations

InChiKey (Click to copy)
GVJBNBZWSMBQGX-QQUSBYFVSA-N
InChi (Click to copy)
InChI=1S/C28H32O16/c1-40-14-4-9(2-3-10(14)31)13-5-11(32)18-12(33)6-15(43-28-25(39)23(37)21(35)17(8-30)44-28)19(26(18)41-13)27-24(38)22(36)20(34)16(7-29)42-27/h2-6,16-17,20-25,27-31,33-39H,7-8H2,1H3/t16-,17-,20-,21-,22+,23+,24-,25-,27+,28-/m1/s1
SMILES (Click to copy)
C1(C2C=CC(O)=C(OC)C=2)=CC(=O)C2C(O)=CC(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=C([C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=2O1

Other Databases

METABOLOMICS ID
FL3FADDS0003
PubChem CID
102153744

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 517.98
Topological Polar Surface Area 273.57
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 16
logP 1.62
Molar Refractivity 150.61

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Created at
-
Updated at
4th Jan 2022