Structure Database (LMSD)

Common Name
Isorhamnetin 3-rhamnosyl-(1->2)-[rhamnosyl-(1->6)-galactoside]-7-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12112333
Formula
C40H52O24
Exact Mass
Calculate m/z
916.28486
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)
RFGSFRBMLXKAEM-STAOYPSNSA-N
InChi (Click to copy)
InChI=1S/C40H52O24/c1-11-22(43)27(48)31(52)37(57-11)56-10-20-25(46)30(51)36(64-39-33(54)29(50)24(45)13(3)59-39)40(62-20)63-35-26(47)21-17(42)8-15(60-38-32(53)28(49)23(44)12(2)58-38)9-19(21)61-34(35)14-5-6-16(41)18(7-14)55-4/h5-9,11-13,20,22-25,27-33,36-46,48-54H,10H2,1-4H3/t11-,12-,13-,20+,22-,23-,24-,25-,27+,28+,29+,30-,31+,32+,33+,36+,37+,38-,39-,40-/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=C(OC)C(O)=CC=3)=C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)[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
FL5FADGA0019
PubChem CID
21676319

Calculated Physicochemical Properties

Heavy Atoms 64
Rings 7
Aromatic Rings 3
Rotatable Bonds 11
Van der Waals Molecular Volume 771.18
Topological Polar Surface Area 384.55
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 24
logP 2.88
Molar Refractivity 218.46

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Created at
-
Updated at
3rd Jan 2022