Structure Database (LMSD)

Common Name
Isorhamnetin 3-apiosyl-(1->2)-galactoside
Systematic Name
Synonyms
  • Quercetin 3'-methyl ether 3-apiosyl-(1->2)-galactoside
LM ID
LMPK12112379
Formula
C27H30O16
Exact Mass
Calculate m/z
610.15339
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)
JOWADLZPYYLHMA-FKFFORNBSA-N
InChi (Click to copy)
InChI=1S/C27H30O16/c1-38-14-4-10(2-3-12(14)31)21-22(19(34)17-13(32)5-11(30)6-15(17)40-21)42-25-23(20(35)18(33)16(7-28)41-25)43-26-24(36)27(37,8-29)9-39-26/h2-6,16,18,20,23-26,28-33,35-37H,7-9H2,1H3/t16-,18+,20+,23-,24+,25+,26+,27-/m1/s1
SMILES (Click to copy)
C1C=C(O)C(OC)=CC=1C1=C(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@](CO3)(CO)O)[C@@H](O)[C@@H](O)[C@@H](CO)O2)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FADGS0022
PubChem CID
101998849

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 500.68
Topological Polar Surface Area 262.57
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 16
logP 2.27
Molar Refractivity 146.18

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Created at
-
Updated at
2nd Jan 2022