Structure Database (LMSD)

Common Name
Isoscutellarein 4'-methyl ether 8-(6''-n-butylglucuronide)
Systematic Name
Synonyms
LM ID
LMPK12111355
Formula
C26H28O12
Exact Mass
Calculate m/z
532.15808
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

Biological Context

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
NSUHKBNUFZSKRR-BXXVLEOKSA-N
InChi (Click to copy)
InChI=1S/C26H28O12/c1-3-4-9-35-25(33)24-20(31)19(30)21(32)26(38-24)37-22-16(29)10-14(27)18-15(28)11-17(36-23(18)22)12-5-7-13(34-2)8-6-12/h5-8,10-11,19-21,24,26-27,29-32H,3-4,9H2,1-2H3/t19-,20-,21+,24-,26+/m0/s1
SMILES (Click to copy)
C1(O)C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)OCCCC)O2)=C2OC(C3C=CC(OC)=CC=3)=CC(=O)C2=C(O)C=1

Other Databases

METABOLOMICS ID
FL3FFAGS0017
PubChem CID
5323572
NP-MRD ID(NMR)
NP0060001

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 4
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 457.94
Topological Polar Surface Area 187.42
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 12
logP 4.03
Molar Refractivity 134.14

Admin

Created at
-
Updated at
25th Nov 2021