Structure Database (LMSD)

Common Name
Acacetin 7-rutinoside
Systematic Name
Synonyms
  • Linarin
  • Acaciin
  • Buddleoside
LM ID
LMPK12110449
Formula
C28H32O14
Exact Mass
Calculate m/z
592.17921
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/

String Representations

InChiKey (Click to copy)
YFVGIJBUXMQFOF-PJOVQGMDSA-N
InChi (Click to copy)
InChI=1S/C28H32O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-29,31-36H,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
SMILES (Click to copy)
C1(O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO[C@@H]2O[C@H]([C@@H]([C@H]([C@H]2O)O)O)C)=CC2OC(C3C=CC(OC)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FABGS0005
PubChem CID
5317025

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 500.40
Topological Polar Surface Area 222.11
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 14
logP 3.25
Molar Refractivity 147.47

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Created at
-
Updated at
7th Jun 2021