Structure Database (LMSD)

Common Name
Isorhamnetin 3-(6'''-acetylglucosyl)(1->3)-galactoside
Systematic Name
Synonyms
LM ID
LMPK12112335
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)
ROLNEHAFRSGZQP-NPGWHJJSSA-N
InChi (Click to copy)
InChI=1S/C30H34O18/c1-10(32)43-9-18-20(36)23(39)24(40)29(46-18)47-27-21(37)17(8-31)45-30(25(27)41)48-28-22(38)19-14(35)6-12(33)7-16(19)44-26(28)11-3-4-13(34)15(5-11)42-2/h3-7,17-18,20-21,23-25,27,29-31,33-37,39-41H,8-9H2,1-2H3/t17-,18-,20-,21+,23+,24-,25-,27+,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]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)C)O4)[C@@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FADGA0021
PubChem CID
101618937

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