Structure Database (LMSD)

Common Name
(+)-Maackiain 3-O-glucoside
Systematic Name
Synonyms
  • Sophojaponicin
LM ID
LMPK12070032
Formula
C22H22O10
Exact Mass
Calculate m/z
446.1213
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Pterocarpans [PK1207]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
VGSYCWGXBYZLLE-WFFYVNQPSA-N
InChi (Click to copy)
InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2/t12-,17-,18-,19+,20-,21-,22-/m1/s1
SMILES (Click to copy)
O([C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)C1C=CC2[C@@]3([H])OC4C=C5OCOC5=CC=4[C@@]3([H])COC=2C=1

Other Databases

METABOLOMICS ID
FLID1CGS0001
PubChem CID
6326060

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 6
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 365.26
Topological Polar Surface Area 146.65
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 10
logP 2.21
Molar Refractivity 108.55

Admin

Created at
-
Updated at
5th Oct 2021