Structure Database (LMSD)

Common Name
Kaempferol 3-lathyroside-7-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12111680
Formula
C32H38O19
Exact Mass
Calculate m/z
726.200735
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)
DXIHKRRIIAWHMF-NEIMAXPJSA-N
InChi (Click to copy)
InChI=1S/C32H38O19/c1-10-19(37)23(41)26(44)31(46-10)47-13-6-14(35)18-16(7-13)48-27(11-2-4-12(34)5-3-11)28(22(18)40)50-32-29(24(42)21(39)17(8-33)49-32)51-30-25(43)20(38)15(36)9-45-30/h2-7,10,15,17,19-21,23-26,29-39,41-44H,8-9H2,1H3/t10-,15+,17+,19-,20-,21-,23+,24-,25+,26+,29+,30-,31-,32-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)=CC2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)CO4)[C@@H](O)[C@@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAAGA0019
PubChem CID
44258752

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 6
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 601.19
Topological Polar Surface Area 314.33
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 19
logP 2.20
Molar Refractivity 173.51

Admin

Created at
-
Updated at
4th Oct 2021