Structure Database (LMSD)

Common Name
Scutellarein 6,4'-dimethyl ether 7-(6''-acetylglucoside)
Systematic Name
Synonyms
  • Lantanoside
LM ID
LMPK12111157
Formula
C25H26O12
Exact Mass
Calculate m/z
518.14243
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)
FHBWUJAADRENKL-SDPBRJMTSA-N
InChi (Click to copy)
InChI=1S/C25H26O12/c1-11(26)34-10-18-20(28)22(30)23(31)25(37-18)36-17-9-16-19(21(29)24(17)33-3)14(27)8-15(35-16)12-4-6-13(32-2)7-5-12/h4-9,18,20,22-23,25,28-31H,10H2,1-3H3/t18-,20-,22+,23-,25-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)C)O2)C=C2OC(C3C=CC(OC)=CC=3)=CC(=O)C2=C(O)C=1OC

Other Databases

METABOLOMICS ID
FL3FEAGS0053
PubChem CID
10744475

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 4
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 440.64
Topological Polar Surface Area 176.42
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 12
logP 3.55
Molar Refractivity 129.79

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Created at
-
Updated at
3rd Jan 2022