Structure Database (LMSD)

Common Name
Isorhamnetin 3-galactosyl-(1->4)-rhamnosyl-(1->6)-galactoside
Systematic Name
Synonyms
  • Isorhamnetin 3-(4Rha-galactosylrobinobioside)
LM ID
LMPK12112326
Formula
C34H42O21
Exact Mass
Calculate m/z
786.221865
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)
SBEPSCJFOSFEPL-UMVOEPEWSA-N
InChi (Click to copy)
InChI=1S/C34H42O21/c1-10-29(54-33-26(45)23(42)20(39)17(8-35)52-33)25(44)28(47)32(50-10)49-9-18-21(40)24(43)27(46)34(53-18)55-31-22(41)19-14(38)6-12(36)7-16(19)51-30(31)11-3-4-13(37)15(5-11)48-2/h3-7,10,17-18,20-21,23-29,32-40,42-47H,8-9H2,1-2H3/t10-,17+,18+,20-,21-,23-,24-,25-,26+,27+,28+,29-,32+,33-,34-/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(OC)C(O)=CC=3)=C(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]5[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O5)[C@H](C)O4)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FADGA0012
PubChem CID
44259341

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 6
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 653.37
Topological Polar Surface Area 343.79
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 21
logP 2.21
Molar Refractivity 186.48

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Created at
-
Updated at
3rd Jan 2022