Structure Database (LMSD)

Common Name
Luteolin 7-glucuronosyl-(1->2)-glucuronide
Systematic Name
Synonyms
LM ID
LMPK12110663
Formula
C27H26O18
Exact Mass
Calculate m/z
638.11192
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)
PBBVWJQPAZYQDB-DBFWEQBMSA-N
InChi (Click to copy)
InChI=1S/C27H26O18/c28-9-2-1-7(3-10(9)29)13-6-12(31)15-11(30)4-8(5-14(15)42-13)41-27-23(19(35)18(34)22(44-27)25(39)40)45-26-20(36)16(32)17(33)21(43-26)24(37)38/h1-6,16-23,26-30,32-36H,(H,37,38)(H,39,40)/t16-,17-,18-,19-,20+,21-,22-,23+,26-,27+/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(=O)O)O3)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)=CC2OC(C3C=C(O)C(O)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

KEGG ID
C12632
HMDB ID
HMDB0060297
CHEBI ID
60077
METABOLOMICS ID
FL3FACGS0028
PubChem CID
5282153

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 512.98
Topological Polar Surface Area 307.71
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 18
logP 1.53
Molar Refractivity 146.27

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Created at
-
Updated at
3rd Nov 2021