Structure Database (LMSD)

Common Name
6-Hydroxykaempferol 6-methyl ether 3-(6''-p-coumaroylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12112847
Formula
C31H28O14
Exact Mass
Calculate m/z
624.14791
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)
QSWRVQDERAITMT-OXJVYKMDSA-N
InChi (Click to copy)
InChI=1S/C31H28O14/c1-41-29-18(34)12-19-22(24(29)37)25(38)30(28(43-19)15-5-9-17(33)10-6-15)45-31-27(40)26(39)23(36)20(44-31)13-42-21(35)11-4-14-2-7-16(32)8-3-14/h2-12,20,23,26-27,31-34,36-37,39-40H,13H2,1H3/b11-4+/t20-,23-,26+,27-,31+/m1/s1
SMILES (Click to copy)
C1C=C(O)C=CC=1C1=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C3C=CC(O)=CC=3)=O)O2)C(=O)C2C(O)=C(OC)C(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FEAGS0022
PubChem CID
70696488

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 4
Rotatable Bonds 9
Van der Waals Molecular Volume 528.20
Topological Polar Surface Area 227.88
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 14
logP 4.35
Molar Refractivity 158.03

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Created at
-
Updated at
22nd Dec 2021