Structure Database (LMSD)

OH O HO HO H H O O HO O O O
Common Name
(-)-Maackiain 3-O-glucoside
Systematic Name
Synonyms
  • Trifolirhizin
LM ID
LMPK12070033
Formula
C22H22O10
Exact Mass
Calculate m/z
446.1213
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
VGSYCWGXBYZLLE-QEEQPWONSA-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+/m0/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

References

Taxonomy Information

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

Other Databases

KEGG ID
C10538
CHEBI ID
9714
METABOLOMICS ID
FLID1CGS0002
PubChem CID
442827

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