Structure Database (LMSD)

Common Name
Isorhamnetin 3-(3'',6''-di-p-coumarylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12110593
Formula
C40H34O16
Exact Mass
Calculate m/z
770.18469
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)
CQKFGYQBBQNDQG-NKXGADSASA-N
InChi (Click to copy)
InChI=1S/C40H34O16/c1-51-28-16-22(8-13-26(28)44)37-39(35(49)33-27(45)17-25(43)18-29(33)53-37)56-40-36(50)38(55-32(47)15-7-21-4-11-24(42)12-5-21)34(48)30(54-40)19-52-31(46)14-6-20-2-9-23(41)10-3-20/h2-18,30,34,36,38,40-45,48,50H,19H2,1H3/b14-6+,15-7+/t30-,34-,36-,38+,40+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(OC)C(O)=CC=3)=C(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)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FADGL0039
PubChem CID
90657756

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 6
Aromatic Rings 5
Rotatable Bonds 13
Van der Waals Molecular Volume 665.02
Topological Polar Surface Area 254.18
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 16
logP 6.32
Molar Refractivity 199.05

Admin

Created at
-
Updated at
3rd Jan 2022