Structure Database (LMSD)

Common Name
Luteolin 7-O-(2-apiofuranosyl-4-glucopyranosyl-6-malonyl)glucopyranoside
Systematic Name
Synonyms
LM ID
LMPK12110705
Formula
C35H40O23
Exact Mass
Calculate m/z
828.196045
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)
UAGBVLJNVRPERW-VHTXGNIDSA-N
InChi (Click to copy)
InChI=1S/C35H40O23/c36-8-20-25(45)26(46)27(47)32(55-20)57-29-21(9-51-23(44)7-22(42)43)56-33(30(28(29)48)58-34-31(49)35(50,10-37)11-52-34)53-13-4-16(40)24-17(41)6-18(54-19(24)5-13)12-1-2-14(38)15(39)3-12/h1-6,20-21,25-34,36-40,45-50H,7-11H2,(H,42,43)/t20-,21-,25-,26+,27-,28+,29-,30-,31+,32+,33-,34+,35-/m1/s1
SMILES (Click to copy)
C1(O)C=C(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@](CO)(O)CO3)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](COC(CC(=O)O)=O)O2)C=C2OC(C3C=C(O)C(O)=CC=3)=CC(=O)C=12

Other Databases

METABOLOMICS ID
FL3FACGS0070
PubChem CID
102210458

Calculated Physicochemical Properties

Heavy Atoms 58
Rings 6
Aromatic Rings 3
Rotatable Bonds 14
Van der Waals Molecular Volume 682.97
Topological Polar Surface Area 377.93
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 23
logP 1.83
Molar Refractivity 191.44

Admin

Created at
-
Updated at
4th Jan 2022