Structure Database (LMSD)

Common Name
Isorhamnetin 3-glucosyl-(1->6)-galactoside
Systematic Name
3-[(4-O-β-D-Galactopyranosyl-β-D-glucopyranosyl)oxy]-4',5,7-trihydroxy-3'-methoxyflavone
Synonyms
LM ID
LMPK12112319
Formula
C28H32O17
Exact Mass
Calculate m/z
640.163956
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
Achlys triphylla (#63345)
Magnoliopsida (#3398)
Four flavonol glycosides fromAchlys triphylla,
Phytochemistry, 1992
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
GPZLFWVUSQREQH-IAAVAKAKSA-N
InChi (Click to copy)
InChI=1S/C28H32O17/c1-40-13-4-9(2-3-11(13)31)25-26(20(35)17-12(32)5-10(30)6-14(17)42-25)45-28-24(39)22(37)19(34)16(44-28)8-41-27-23(38)21(36)18(33)15(7-29)43-27/h2-6,15-16,18-19,21-24,27-34,36-39H,7-8H2,1H3/t15-,16-,18-,19+,21+,22+,23-,24-,27-,28+/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](CO)O4)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FADGA0005
PubChem CID
44259334

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 526.77
Topological Polar Surface Area 282.80
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 17
logP 1.92
Molar Refractivity 152.70

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Created at
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Updated at
5th Jun 2024