Structure Database (LMSD)

Common Name
Kaempferol 3-(4''-p-coumarylrhamnoside)
Systematic Name
Synonyms
LM ID
LMPK12111887
Formula
C30H26O12
Exact Mass
Calculate m/z
578.14243
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)
RFTKNPGPPJOOBI-NTWDEFLTSA-N
InChi (Click to copy)
InChI=1S/C30H26O12/c1-14-27(41-22(35)11-4-15-2-7-17(31)8-3-15)25(37)26(38)30(39-14)42-29-24(36)23-20(34)12-19(33)13-21(23)40-28(29)16-5-9-18(32)10-6-16/h2-14,25-27,30-34,37-38H,1H3/b11-4+/t14-,25-,26+,27-,30-/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](O)[C@H](O)[C@@H](OC(=O)/C=C/C4C=CC(O)=CC=4)[C@H](C)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAAGS0051
PubChem CID
101422316

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

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Created at
-
Updated at
5th Jan 2022