Structure Database (LMSD)

Common Name
Kaempferide 3-rhamnoside-7-glucoside
Systematic Name
Synonyms
LM ID
LMPK12110553
Formula
C28H32O15
Exact Mass
Calculate m/z
608.174125
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)
JKVVNVBAADBSQA-YJYPXAJOSA-N
InChi (Click to copy)
InChI=1S/C28H32O15/c1-10-18(31)21(34)23(36)27(39-10)43-26-20(33)17-14(30)7-13(40-28-24(37)22(35)19(32)16(9-29)42-28)8-15(17)41-25(26)11-3-5-12(38-2)6-4-11/h3-8,10,16,18-19,21-24,27-32,34-37H,9H2,1-2H3/t10-,16+,18-,19+,21+,22-,23+,24+,27-,28+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2OC(C3C=CC(OC)=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

Other Databases

METABOLOMICS ID
FL5FABGS0006
PubChem CID
102147919

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 509.19
Topological Polar Surface Area 242.34
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 15
logP 2.61
Molar Refractivity 149.23

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Created at
-
Updated at
23rd Dec 2021