Structure Database (LMSD)

Common Name
Kaempferol 3-(2-(E)-p-coumarylrhamnoside)
Systematic Name
Synonyms
LM ID
LMPK12111886
Formula
C30H26O12
Exact Mass
Calculate m/z
578.14243
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)
XTSAKAIOOOOJPS-OKOXDJDNSA-N
InChi (Click to copy)
InChI=1S/C30H26O12/c1-14-24(36)26(38)29(41-22(35)11-4-15-2-7-17(31)8-3-15)30(39-14)42-28-25(37)23-20(34)12-19(33)13-21(23)40-27(28)16-5-9-18(32)10-6-16/h2-14,24,26,29-34,36,38H,1H3/b11-4+/t14-,24-,26+,29+,30-/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](OC(/C=C/C4C=CC(O)=CC=4)=O)[C@H](O)[C@@H](O)[C@H](C)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAAGS0050
PubChem CID
49836074

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 4
Rotatable Bonds 7
Van der Waals Molecular Volume 493.32
Topological Polar Surface Area 198.42
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 5.08
Molar Refractivity 149.58

Admin

Created at
-
Updated at
5th Jan 2022