Structure Database (LMSD)

Common Name
Kaempferol 3-(4''-p-coumaroylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12111940
Formula
C30H26O13
Exact Mass
Calculate m/z
594.137345
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)
MUKDIIVMECIYQR-VNYPWUOKSA-N
InChi (Click to copy)
InChI=1S/C30H26O13/c31-13-21-28(42-22(36)10-3-14-1-6-16(32)7-2-14)25(38)26(39)30(41-21)43-29-24(37)23-19(35)11-18(34)12-20(23)40-27(29)15-4-8-17(33)9-5-15/h1-12,21,25-26,28,30-35,38-39H,13H2/b10-3-/t21-,25-,26-,28-,30+/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](OC(C=CC3C=CC(O)=CC=3)=O)[C@@H](CO)O2)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FAAGS0105
PubChem CID
44259010

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 4
Rotatable Bonds 8
Van der Waals Molecular Volume 502.11
Topological Polar Surface Area 218.65
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 13
logP 4.34
Molar Refractivity 151.48

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Created at
-
Updated at
6th Jan 2022