Structure Database (LMSD)

Common Name
Anhydroicaritin 3-(6'''-acetylgalactosyl)(1->3)-rhamnoside-7-glucoside
Systematic Name
Synonyms
LM ID
LMPK12112024
Formula
C41H52O21
Exact Mass
Calculate m/z
880.300115
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)
SCGIMZSPRPPEMA-AYTNJEMSSA-N
InChi (Click to copy)
InChI=1S/C41H52O21/c1-15(2)6-11-20-22(57-39-32(51)30(49)27(46)23(13-42)58-39)12-21(44)25-29(48)38(35(60-36(20)25)18-7-9-19(54-5)10-8-18)62-41-34(53)37(26(45)16(3)56-41)61-40-33(52)31(50)28(47)24(59-40)14-55-17(4)43/h6-10,12,16,23-24,26-28,30-34,37,39-42,44-47,49-53H,11,13-14H2,1-5H3/t16-,23+,24+,26-,27+,28-,30-,31-,32+,33+,34+,37+,39+,40-,41-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C(C/C=C(/C)\C)C2OC(C3C=CC(OC)=CC=3)=C(O[C@H]3[C@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)[C@@H](COC(C)=O)O4)[C@@H](O)[C@H](C)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FABGI0022
PubChem CID
5487349

Calculated Physicochemical Properties

Heavy Atoms 62
Rings 6
Aromatic Rings 3
Rotatable Bonds 14
Van der Waals Molecular Volume 769.19
Topological Polar Surface Area 329.63
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 21
logP 4.23
Molar Refractivity 217.60

Admin

Created at
-
Updated at
4th Jan 2022