Structure Database (LMSD)

Common Name
Luteolin 7-glucoside-3'-glucuronide
Systematic Name
Synonyms
LM ID
LMPK12110712
Formula
C27H28O17
Exact Mass
Calculate m/z
624.132655
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)
XSWBHFPDOTXBBV-VQFZQRBBSA-N
InChi (Click to copy)
InChI=1S/C27H28O17/c28-7-16-18(32)19(33)22(36)26(43-16)40-9-4-11(30)17-12(31)6-13(41-15(17)5-9)8-1-2-10(29)14(3-8)42-27-23(37)20(34)21(35)24(44-27)25(38)39/h1-6,16,18-24,26-30,32-37H,7H2,(H,38,39)/t16-,18-,19+,20+,21+,22-,23-,24+,26-,27-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=C2OC(C3C=CC(O)=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O4)C=3)=CC(=O)C2=C(O)C=1

Other Databases

METABOLOMICS ID
FL3FACGS0078
PubChem CID
44258136

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 506.83
Topological Polar Surface Area 290.64
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 17
logP 1.37
Molar Refractivity 146.31

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Created at
-
Updated at
25th Nov 2021