Structure Database (LMSD)

Common Name
Isorhamnetin 3-(2'''-acetyl-alpha-arabinopyranosyl)-(1->6)-galactoside
Systematic Name
Synonyms
  • Quercetin 3'-methyl ether 3-(2'''-acetyl-alpha-arabinopyranosyl)-(1->6)-galactoside
LM ID
LMPK12112387
Formula
C29H32O17
Exact Mass
Calculate m/z
652.163956
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)
KKIIPZWECKIZLK-ARTDQMNHSA-N
InChi (Click to copy)
InChI=1S/C29H32O17/c1-10(30)43-27-20(35)15(34)8-41-29(27)42-9-18-21(36)23(38)24(39)28(45-18)46-26-22(37)19-14(33)6-12(31)7-17(19)44-25(26)11-3-4-13(32)16(5-11)40-2/h3-7,15,18,20-21,23-24,27-29,31-36,38-39H,8-9H2,1-2H3/t15-,18+,20-,21-,23-,24+,27+,28-,29-/m0/s1
SMILES (Click to copy)
C1C=C(O)C(OC)=CC=1C1=C(O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO[C@H]3[C@H](OC(C)=O)[C@@H](O)[C@@H](O)CO3)O2)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FADGS0030
PubChem CID
44259401

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 5
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 541.43
Topological Polar Surface Area 268.64
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 17
logP 2.85
Molar Refractivity 155.73

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Created at
-
Updated at
3rd Jan 2022