Structure Database (LMSD)

Common Name
Kaempferol 3-glucoside-7-glucuronide
Systematic Name
Synonyms
LM ID
LMPK12111741
Formula
C27H28O17
Exact Mass
Calculate m/z
624.132655
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)
HTMJVMKHYFSKAO-BCZMJCJDSA-N
InChi (Click to copy)
InChI=1S/C27H28O17/c28-7-13-15(31)17(33)20(36)27(42-13)43-23-16(32)14-11(30)5-10(6-12(14)41-22(23)8-1-3-9(29)4-2-8)40-26-21(37)18(34)19(35)24(44-26)25(38)39/h1-6,13,15,17-21,24,26-31,33-37H,7H2,(H,38,39)/t13-,15-,17+,18+,19+,20-,21-,24+,26-,27+/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)=CC2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAAGL0018
PubChem CID
14841209

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 506.83
Topological Polar Surface Area 290.64
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 17
logP 1.37
Molar Refractivity 146.31

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Created at
-
Updated at
25th Nov 2021