Structure Database (LMSD)

Common Name
Kaempferol 3-(3''-p-coumarylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12111790
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)
VNHVNFCIDMAHID-CSUGHPSWSA-N
InChi (Click to copy)
InChI=1S/C30H26O13/c31-13-21-24(37)28(42-22(36)10-3-14-1-6-16(32)7-2-14)26(39)30(41-21)43-29-25(38)23-19(35)11-18(34)12-20(23)40-27(29)15-4-8-17(33)9-5-15/h1-12,21,24,26,28,30-35,37,39H,13H2/b10-3+/t21-,24-,26-,28+,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](OC(/C=C/C4C=CC(O)=CC=4)=O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAAGL0068
PubChem CID
21672201

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
5th Jan 2022