Structure Database (LMSD)

Common Name
8-Hydroxyluteolin 7-[6'''-acetylallosyl-(1->2)-glucoside]
Systematic Name
Synonyms
LM ID
LMPK12111377
Formula
C29H32O18
Exact Mass
Calculate m/z
668.158871
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
HLGKHCVGTSTFAJ-KXWFOMFWSA-N
InChi (Click to copy)
InChI=1S/C29H32O18/c1-9(31)42-8-18-21(37)23(39)25(41)28(46-18)47-27-24(40)20(36)17(7-30)45-29(27)44-16-6-14(35)19-13(34)5-15(43-26(19)22(16)38)10-2-3-11(32)12(33)4-10/h2-6,17-18,20-21,23-25,27-30,32-33,35-41H,7-8H2,1H3/t17-,18-,20-,21-,23-,24+,25-,27-,28+,29-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@H](O)[C@H](O)[C@@H](COC(=O)C)O3)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C(O)C2OC(C3C=C(O)C(O)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FFCGS0008
PubChem CID
10394677

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 5
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 550.22
Topological Polar Surface Area 299.87
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 18
logP 2.19
Molar Refractivity 157.36

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Created at
-
Updated at
4th Jan 2022