Structure Database (LMSD)

Common Name
Chrysoeriol 7-(2'''-feruloylglucuronosyl)-(1->2)-glucuronide
Systematic Name
Synonyms
LM ID
LMPK12110793
Formula
C38H36O21
Exact Mass
Calculate m/z
828.174915
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)
CQSOKHCNRZFEOH-BWRVQHKVSA-N
InChi (Click to copy)
InChI=1S/C38H36O21/c1-52-22-9-14(3-6-17(22)39)4-8-25(43)56-33-29(46)27(44)32(36(50)51)58-38(33)59-34-30(47)28(45)31(35(48)49)57-37(34)54-16-11-19(41)26-20(42)13-21(55-24(26)12-16)15-5-7-18(40)23(10-15)53-2/h3-13,27-34,37-41,44-47H,1-2H3,(H,48,49)(H,50,51)/b8-4+/t27-,28-,29-,30-,31-,32-,33+,34+,37+,38-/m0/s1
SMILES (Click to copy)
C1C=C(O)C(OC)=CC=1C1=CC(=O)C2C(O)=CC(O[C@H]3[C@H](O[C@H]4[C@H](OC(/C=C/C5C=CC(O)=C(OC)C=5)=O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O4)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O3)=CC=2O1

Other Databases

METABOLOMICS ID
FL3FADGS0027
PubChem CID
53493979

Calculated Physicochemical Properties

Heavy Atoms 59
Rings 6
Aromatic Rings 4
Rotatable Bonds 13
Van der Waals Molecular Volume 693.19
Topological Polar Surface Area 332.24
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 21
logP 3.81
Molar Refractivity 198.72

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Created at
-
Updated at
25th Nov 2021