Structure Database (LMSD)

Common Name
Demethylwedelolactone 3-O-glucoside
Systematic Name
Synonyms
LM ID
LMPK12090040
Formula
C21H18O12
Exact Mass
Calculate m/z
462.07983
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Coumestan flavonoids [PK1209]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
HKFFFIWYFPSUML-GUFUGUNKSA-N
InChi (Click to copy)
InChI=1S/C21H18O12/c22-5-13-16(26)17(27)18(28)21(33-13)30-6-1-10(25)15-12(2-6)32-20(29)14-7-3-8(23)9(24)4-11(7)31-19(14)15/h1-4,13,16-18,21-28H,5H2/t13-,16-,17+,18-,21-/m1/s1
SMILES (Click to copy)
O([C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)C1C=C(O)C2C3OC4C=C(O)C(O)=CC=4C=3C(=O)OC=2C=1

Other Databases

METABOLOMICS ID
FLIEACGS0001
PubChem CID
6325048

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 5
Aromatic Rings 4
Rotatable Bonds 3
Van der Waals Molecular Volume 350.82
Topological Polar Surface Area 205.49
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 12
logP 2.60
Molar Refractivity 112.31

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Created at
-
Updated at
5th Oct 2021