Structure Database (LMSD)

Common Name
8-Hydroxyluteolin 8,4'-diglucuronide
Systematic Name
Synonyms
LM ID
LMPK12111376
Formula
C27H26O19
Exact Mass
Calculate m/z
654.106836
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)
XHVVBGONQXFUQF-OVKMKJOGSA-N
InChi (Click to copy)
InChI=1S/C27H26O19/c28-7-3-6(1-2-11(7)43-26-18(36)14(32)16(34)22(45-26)24(38)39)12-5-9(30)13-8(29)4-10(31)20(21(13)42-12)44-27-19(37)15(33)17(35)23(46-27)25(40)41/h1-5,14-19,22-23,26-29,31-37H,(H,38,39)(H,40,41)/t14-,15-,16-,17-,18+,19+,22-,23-,26+,27+/m0/s1
SMILES (Click to copy)
C1(O)=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)C2OC(C3C=C(O)C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O4)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FFCGS0007
PubChem CID
102402322

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 521.77
Topological Polar Surface Area 327.94
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 19
logP 0.88
Molar Refractivity 148.03

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Created at
-
Updated at
21st Nov 2021