Structure Database (LMSD)

Common Name
Kaempferide 3-rhamnoside-7-xyloside
Systematic Name
Synonyms
LM ID
LMPK12110552
Formula
C27H30O14
Exact Mass
Calculate m/z
578.16356
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)
JCEAFPKMXHMEGO-SYFQYFRFSA-N
InChi (Click to copy)
InChI=1S/C27H30O14/c1-10-18(30)21(33)23(35)27(38-10)41-25-20(32)17-14(28)7-13(39-26-22(34)19(31)15(29)9-37-26)8-16(17)40-24(25)11-3-5-12(36-2)6-4-11/h3-8,10,15,18-19,21-23,26-31,33-35H,9H2,1-2H3/t10-,15+,18-,19-,21+,22+,23+,26-,27-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)CO2)=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
FL5FABGS0005
PubChem CID
101422398

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 483.10
Topological Polar Surface Area 222.11
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 14
logP 2.96
Molar Refractivity 142.71

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Created at
-
Updated at
23rd Dec 2021