Structure Database (LMSD)

Common Name
Chrysoeriol 7,4'-diglucuronide
Systematic Name
Synonyms
LM ID
LMPK12110790
Formula
C28H28O18
Exact Mass
Calculate m/z
652.12757
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)
XGVYZZQNJZYTNO-MUZNOBILSA-N
InChi (Click to copy)
InChI=1S/C28H28O18/c1-41-14-4-8(2-3-12(14)44-28-22(36)18(32)20(34)24(46-28)26(39)40)13-7-11(30)16-10(29)5-9(6-15(16)43-13)42-27-21(35)17(31)19(33)23(45-27)25(37)38/h2-7,17-24,27-29,31-36H,1H3,(H,37,38)(H,39,40)/t17-,18-,19-,20-,21+,22+,23-,24-,27+,28+/m0/s1
SMILES (Click to copy)
C1C=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)C(OC)=CC=1C1=CC(=O)C2C(O)=CC(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O3)=CC=2O1

Other Databases

METABOLOMICS ID
FL3FADGS0024
PubChem CID
44258206

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 530.28
Topological Polar Surface Area 296.71
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 18
logP 1.48
Molar Refractivity 151.26

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Created at
-
Updated at
22nd Nov 2021