Structure Database (LMSD)

Common Name
Luteolin 7-glucuronide-3'-glucoside
Systematic Name
Synonyms
LM ID
LMPK12110666
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)
RISDMLSLRAZUPQ-VQFZQRBBSA-N
InChi (Click to copy)
InChI=1S/C27H28O17/c28-7-16-18(32)19(33)22(36)27(43-16)42-14-3-8(1-2-10(14)29)13-6-12(31)17-11(30)4-9(5-15(17)41-13)40-26-23(37)20(34)21(35)24(44-26)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](C(=O)O)O2)=CC2OC(C3C=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C(O)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FACGS0031
PubChem CID
102153660

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
22nd Nov 2021