Structure Database (LMSD)

Common Name
Isoscutellarein 4'-methyl ether 7-allosyl-(1->2)-glucoside
Systematic Name
Synonyms
LM ID
LMPK12111350
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)
WDWBIQRRBRJRGX-YKONOVKPSA-N
InChi (Click to copy)
InChI=1S/C28H32O16/c1-39-11-4-2-10(3-5-11)14-6-12(31)18-13(32)7-15(21(35)25(18)40-14)41-28-26(23(37)20(34)17(9-30)43-28)44-27-24(38)22(36)19(33)16(8-29)42-27/h2-7,16-17,19-20,22-24,26-30,32-38H,8-9H2,1H3/t16-,17-,19-,20-,22-,23+,24-,26-,27+,28-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C(O)C2OC(C3C=CC(OC)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FFAGS0012
PubChem CID
101630459

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 517.98
Topological Polar Surface Area 262.57
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 16
logP 2.22
Molar Refractivity 151.04

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Created at
-
Updated at
6th Jan 2022