Structure Database (LMSD)

O O OH HO OH O HO OH HO OH OH O O HO O HO OH HO OH
Common Name
Isoschaftoside 4'-O-glucoside
Systematic Name
Synonyms
LM ID
LMPK12110305
Formula
C32H38O19
Exact Mass
Calculate m/z
726.200735
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
JUJNPKAGUBZERG-VSZHVMBZSA-N
InChi (Click to copy)
InChI=1S/C32H38O19/c33-6-14-20(38)24(42)27(45)31(50-14)18-23(41)17(30-26(44)19(37)12(36)8-47-30)22(40)16-11(35)5-13(49-29(16)18)9-1-3-10(4-2-9)48-32-28(46)25(43)21(39)15(7-34)51-32/h1-5,12,14-15,19-21,24-28,30-34,36-46H,6-8H2/t12-,14+,15+,19-,20+,21+,24-,25-,26+,27+,28+,30-,31-,32+/m0/s1
SMILES (Click to copy)
C1(O)=C([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C2OC(C3C=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC=3)=CC(=O)C=2C(O)=C1[C@H]1[C@H](O)[C@@H](O)[C@@H](O)CO1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL3FAADS0020
PubChem CID
44257761

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 6
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 601.19
Topological Polar Surface Area 336.33
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 19
logP 0.91
Molar Refractivity 172.80

Admin

Created at
-
Updated at
15th Dec 2021