Structure Database (LMSD)

Common Name
Chrysoeriol 7-(3'',6''-di-(E)-p-coumaroylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12110792
Formula
C40H34O15
Exact Mass
Calculate m/z
754.189775
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)
YPLRCGKIMLXRLI-LVPCVLDWSA-N
InChi (Click to copy)
InChI=1S/C40H34O15/c1-50-31-16-23(8-13-27(31)43)30-19-29(45)36-28(44)17-26(18-32(36)53-30)52-40-38(49)39(55-35(47)15-7-22-4-11-25(42)12-5-22)37(48)33(54-40)20-51-34(46)14-6-21-2-9-24(41)10-3-21/h2-19,33,37-44,48-49H,20H2,1H3/b14-6+,15-7+/t33-,37-,38-,39+,40-/m1/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](OC(/C=C/C4C=CC(O)=CC=4)=O)[C@H](O)[C@@H](COC(/C=C/C4C=CC(O)=CC=4)=O)O3)=CC=2O1

Other Databases

METABOLOMICS ID
FL3FADGS0026
PubChem CID
21576514

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 6
Aromatic Rings 5
Rotatable Bonds 13
Van der Waals Molecular Volume 656.23
Topological Polar Surface Area 233.95
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 15
logP 6.61
Molar Refractivity 197.38

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Created at
-
Updated at
6th Jan 2022