Structure Database (LMSD)

Common Name
Methylnissolin 3-O-glucoside
Systematic Name
Synonyms
LM ID
LMPK12070036
Formula
C23H26O10
Exact Mass
Calculate m/z
462.1526
Status
Curated
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)
PCIXSTFFMHVOMF-NFOIBEGASA-N
InChi (Click to copy)
InChI=1S/C23H26O10/c1-28-14-6-5-11-13-9-30-15-7-10(3-4-12(15)20(13)33-21(11)22(14)29-2)31-23-19(27)18(26)17(25)16(8-24)32-23/h3-7,13,16-20,23-27H,8-9H2,1-2H3/t13?,16-,17-,18+,19-,20?,23-/m1/s1
SMILES (Click to copy)
O([C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)C1C=CC2C3OC4C(OC)=C(OC)C=CC=4C3COC=2C=1

Other Databases

CHEBI ID
91009
METABOLOMICS ID
FLID1CGS0005
PubChem CID
86566448

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 5
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 394.92
Topological Polar Surface Area 142.51
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 10
logP 2.49
Molar Refractivity 115.53

Admin

Created at
-
Updated at
5th Oct 2021