Structure Database (LMSD)

Common Name
Kaempferol 3-(6''-(Z)-cinnamylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12111788
Formula
C30H26O12
Exact Mass
Calculate m/z
578.142431
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)
GWZPLSXOUZIKAN-MJQMJKKESA-N
InChi (Click to copy)
InChI=1S/C30H26O12/c31-17-9-7-16(8-10-17)28-29(25(36)23-19(33)12-18(32)13-20(23)40-28)42-30-27(38)26(37)24(35)21(41-30)14-39-22(34)11-6-15-4-2-1-3-5-15/h1-13,21,24,26-27,30-33,35,37-38H,14H2/b11-6-/t21-,24-,26+,27-,30+/m1/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](O)[C@@H](COC(/C=C\C4C=CC=CC=4)=O)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAAGL0066
PubChem CID
101422336

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 4
Rotatable Bonds 8
Van der Waals Molecular Volume 493.32
Topological Polar Surface Area 198.42
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 4.64
Molar Refractivity 149.82

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Created at
-
Updated at
5th Jan 2022