Structure Database (LMSD)

Common Name
Luteolin 7-sophorotrioside
Systematic Name
Synonyms
  • Luteolin 7-O-(beta-D-glucopyranosyl-2-glucopyranoside)
LM ID
LMPK12110714
Formula
C33H40O21
Exact Mass
Calculate m/z
772.206215
Status
Active
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)
JBHQSRSGPUNPRE-QCYUAZGFSA-N
InChi (Click to copy)
InChI=1S/C33H40O21/c34-7-18-22(41)25(44)28(47)31(50-18)53-30-27(46)24(43)20(9-36)52-33(30)54-29-26(45)23(42)19(8-35)51-32(29)48-11-4-14(39)21-15(40)6-16(49-17(21)5-11)10-1-2-12(37)13(38)3-10/h1-6,18-20,22-39,41-47H,7-9H2/t18-,19-,20-,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32-,33+/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=C2OC(C3C=CC(O)=C(O)C=3)=CC(=O)C2=C(O)C=1

Other Databases

METABOLOMICS ID
FL3FACGS0080
PubChem CID
44258138

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 6
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 636.07
Topological Polar Surface Area 354.79
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 21
logP 1.45
Molar Refractivity 181.83

Admin

Created at
-
Updated at
10th Dec 2021