Structure Database (LMSD)

O OH HO OH O OH OH HO O HO O O OH O OH O
Common Name
Kaempferol 3-rhamnoside-7-galacturonide
Systematic Name
Synonyms
LM ID
LMPK12111866
Formula
C27H28O16
Exact Mass
Calculate m/z
608.13774
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

String Representations

InChiKey (Click to copy)
MKGZGCPBKPSTST-HUZJDZSOSA-N
InChi (Click to copy)
InChI=1S/C27H28O16/c1-8-15(30)17(32)20(35)26(39-8)42-23-16(31)14-12(29)6-11(7-13(14)41-22(23)9-2-4-10(28)5-3-9)40-27-21(36)18(33)19(34)24(43-27)25(37)38/h2-8,15,17-21,24,26-30,32-36H,1H3,(H,37,38)/t8-,15-,17+,18-,19+,20+,21+,24-,26-,27+/m0/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](C)O3)C(=O)C=2C(O)=C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

METABOLOMICS ID
FL5FAAGS0030
PubChem CID
102147829

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 498.04
Topological Polar Surface Area 270.41
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 16
logP 2.11
Molar Refractivity 144.41

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Created at
-
Updated at
13th Dec 2021