Structure Database (LMSD)

Common Name
Lucenin-2,3'-O-glucoside
Systematic Name
Synonyms
LM ID
LMPK12110632
Formula
C33H40O21
Exact Mass
Calculate m/z
772.206215
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)
FJWPJBPOFKVCBL-YVTPDNDBSA-N
InChi (Click to copy)
InChI=1S/C33H40O21/c34-5-13-19(39)24(44)27(47)31(51-13)17-22(42)16-10(38)4-11(50-30(16)18(23(17)43)32-28(48)25(45)20(40)14(6-35)52-32)8-1-2-9(37)12(3-8)53-33-29(49)26(46)21(41)15(7-36)54-33/h1-4,13-15,19-21,24-29,31-37,39-49H,5-7H2/t13-,14-,15-,19-,20-,21-,24+,25+,26+,27-,28-,29-,31+,32+,33-/m1/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(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C=3)=CC(=O)C=2C(O)=C1[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

Other Databases

METABOLOMICS ID
FL3FACDS0024
PubChem CID
44258056

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 6
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 636.07
Topological Polar Surface Area 376.79
Hydrogen Bond Donors 15
Hydrogen Bond Acceptors 21
logP 0.26
Molar Refractivity 180.98

Admin

Created at
-
Updated at
27th Dec 2021