Structure Database (LMSD)

Common Name
Kaempferol 3-apioside-7-rhamnosyl-(1->6)-galactoside
Systematic Name
Synonyms
LM ID
LMPK12111927
Formula
C32H38O19
Exact Mass
Calculate m/z
726.200735
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)
XKDYFRZJOFUFSX-LJWOZVAOSA-N
InChi (Click to copy)
InChI=1S/C32H38O19/c1-11-19(36)22(39)24(41)29(47-11)45-8-17-20(37)23(40)25(42)30(50-17)48-14-6-15(35)18-16(7-14)49-26(12-2-4-13(34)5-3-12)27(21(18)38)51-31-28(43)32(44,9-33)10-46-31/h2-7,11,17,19-20,22-25,28-31,33-37,39-44H,8-10H2,1H3/t11-,17+,19-,20-,22+,23-,24+,25+,28-,29+,30+,31-,32+/m0/s1
SMILES (Click to copy)
C1C=C(O)C=CC=1C1=C(O[C@H]2[C@H](O)[C@](CO)(O)CO2)C(=O)C2C(O)=CC(O[C@H]3[C@H](O)[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)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FAAGS0092
PubChem CID
44258997

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 6
Aromatic Rings 3
Rotatable Bonds 9
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
7th Jan 2022