Structure Database (LMSD)

Systematic Name
5,7-Dihydroxy-3,6-dimethoxyflavone 5-α-L-arabinosyl-(1->6)-glucoside
Synonyms
LM ID
LMPK12112799
Formula
C28H32O15
Exact Mass
Calculate m/z
608.174125
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)
QZICKHFZCFCUSK-HZAIGYPQSA-N
InChi (Click to copy)
InChI=1S/C28H32O15/c1-37-24-12(29)8-14-16(19(33)26(38-2)23(41-14)11-6-4-3-5-7-11)25(24)43-28-22(36)20(34)18(32)15(42-28)10-40-27-21(35)17(31)13(30)9-39-27/h3-8,13,15,17-18,20-22,27-32,34-36H,9-10H2,1-2H3/t13-,15+,17-,18+,20-,21+,22+,27-,28-/m0/s1
SMILES (Click to copy)
C1C=CC=CC=1C1=C(OC)C(=O)C2C(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)CO4)O3)=C(OC)C(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FE9GS0001
PubChem CID
44259723

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 509.19
Topological Polar Surface Area 231.34
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 15
logP 2.87
Molar Refractivity 149.41

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Created at
-
Updated at
23rd Dec 2021