Structure Database (LMSD)

Common Name
Pleurostimin 7-methyl ether 6-glucoside
Systematic Name
5,6,3',4'-Tetrahydroxy-7,8-dimethoxyflavone 6-glucoside
Synonyms
LM ID
LMPK12111466
Formula
C23H24O13
Exact Mass
Calculate m/z
508.121695
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)
CMAOKQCSJMLZPF-FTVHLUNLSA-N
InChi (Click to copy)
InChI=1S/C23H24O13/c1-32-21-19-14(11(27)6-12(34-19)8-3-4-9(25)10(26)5-8)16(29)20(22(21)33-2)36-23-18(31)17(30)15(28)13(7-24)35-23/h3-6,13,15,17-18,23-26,28-31H,7H2,1-2H3/t13-,15-,17+,18-,23+/m1/s1
SMILES (Click to copy)
C1(OC)=C(OC)C2OC(C3C=C(O)C(O)=CC=3)=CC(=O)C=2C(O)=C1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

Other Databases

METABOLOMICS ID
FL3FGCGS0011
PubChem CID
44258648

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 417.47
Topological Polar Surface Area 210.81
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 13
logP 2.39
Molar Refractivity 123.57

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Created at
-
Updated at
19th Nov 2021