Structure Database (LMSD)

O HO HO HO OH O O HO HO OH OH O HO OH O O OH
Common Name
Isoorientin 3'-O-glucuronide
Systematic Name
Synonyms
LM ID
LMPK12110311
Formula
C27H28O17
Exact Mass
Calculate m/z
624.132655
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)
OPUUZMZQZDANRJ-OXXNOPHCSA-N
InChi (Click to copy)
InChI=1S/C27H28O17/c28-6-14-17(32)19(34)21(36)24(42-14)16-10(31)5-13-15(18(16)33)9(30)4-11(41-13)7-1-2-8(29)12(3-7)43-27-23(38)20(35)22(37)25(44-27)26(39)40/h1-5,14,17,19-25,27-29,31-38H,6H2,(H,39,40)/t14-,17-,19+,20+,21-,22+,23-,24+,25+,27-/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O4)C(O)=CC=3)=CC(=O)C=2C(O)=C1[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL3FAADS0026
PubChem CID
102153658

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 506.83
Topological Polar Surface Area 301.64
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 17
logP 1.12
Molar Refractivity 145.79

Admin

Created at
-
Updated at
3rd Nov 2021