Structure Database (LMSD)

Common Name
Isorhamnetin 3-(6'''-acetylglucosyl)(1->6)-galactoside
Systematic Name
Synonyms
LM ID
LMPK12112337
Formula
C30H34O18
Exact Mass
Calculate m/z
682.17452
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)
HKKNCPBKBDCHTJ-ALGNHKIASA-N
InChi (Click to copy)
InChI=1S/C30H34O18/c1-10(31)43-8-17-20(35)23(38)25(40)29(46-17)44-9-18-21(36)24(39)26(41)30(47-18)48-28-22(37)19-14(34)6-12(32)7-16(19)45-27(28)11-3-4-13(33)15(5-11)42-2/h3-7,17-18,20-21,23-26,29-30,32-36,38-41H,8-9H2,1-2H3/t17-,18-,20-,21+,23+,24+,25-,26-,29-,30+/m1/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](COC(=O)C)O4)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FADGA0023
PubChem CID
44259352

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 5
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 567.52
Topological Polar Surface Area 288.87
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 18
logP 2.49
Molar Refractivity 162.25

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Created at
-
Updated at
3rd Jan 2022