Structure Database (LMSD)

Common Name
Kaempferol 3-(2G-xylosylrutinoside)-7-glucoside
Systematic Name
Synonyms
LM ID
LMPK12111778
Formula
C38H48O24
Exact Mass
Calculate m/z
888.25356
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)
IWAJFLCECYKROM-HAZRIAMFSA-N
InChi (Click to copy)
InChI=1S/C38H48O24/c1-11-21(43)26(48)30(52)35(56-11)55-10-19-24(46)28(50)34(62-36-29(51)22(44)16(42)9-54-36)38(60-19)61-33-25(47)20-15(41)6-14(57-37-31(53)27(49)23(45)18(8-39)59-37)7-17(20)58-32(33)12-2-4-13(40)5-3-12/h2-7,11,16,18-19,21-24,26-31,34-46,48-53H,8-10H2,1H3/t11-,16+,18+,19+,21-,22-,23+,24+,26+,27-,28-,29+,30+,31+,34+,35+,36-,37+,38-/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(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[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAAGL0056
PubChem CID
44258850

Calculated Physicochemical Properties

Heavy Atoms 62
Rings 7
Aromatic Rings 3
Rotatable Bonds 11
Van der Waals Molecular Volume 736.58
Topological Polar Surface Area 395.55
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 24
logP 1.74
Molar Refractivity 209.19

Admin

Created at
-
Updated at
25th Sep 2021