Structure Database (LMSD)

O O HO HO O HO HO OH O O OH O O O O OH OH OH
Common Name
Luteolin 7-(6''-malonylneohesperidoside)
Systematic Name
Synonyms
LM ID
LMPK12110688
Formula
C30H32O18
Exact Mass
Calculate m/z
680.15887
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)
UUKXVBWTTCUSCK-WMMBSNTCSA-N
InChi (Click to copy)
InChI=1S/C30H32O18/c1-10-23(38)25(40)27(42)29(44-10)48-28-26(41)24(39)19(9-43-21(37)8-20(35)36)47-30(28)45-12-5-15(33)22-16(34)7-17(46-18(22)6-12)11-2-3-13(31)14(32)4-11/h2-7,10,19,23-33,38-42H,8-9H2,1H3,(H,35,36)/t10-,19+,23-,24+,25+,26-,27+,28+,29-,30+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(O)=O)O2)=CC2OC(C3C=C(O)C(O)=CC=3)=CC(=O)C=2C(O)=C1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL3FACGS0053
PubChem CID
102276943

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 5
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 564.88
Topological Polar Surface Area 296.71
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 18
logP 2.68
Molar Refractivity 160.38

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Created at
-
Updated at
26th Oct 2021