Structure Database (LMSD)

Common Name
Sulfurein
Systematic Name
Synonyms
LM ID
LMPK12130005
Formula
C21H20O10
Exact Mass
Calculate m/z
432.10565
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Aurone flavonoids [PK1213]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
MEHCTOVFPFJFEW-QNDFHXLGSA-N
InChi (Click to copy)
InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-10-2-3-11-14(7-10)30-15(17(11)25)6-9-1-4-12(23)13(24)5-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1
SMILES (Click to copy)
C12C(=O)C(=CC3C=C(O)C(O)=CC=3)OC=1C=C(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)C=C2

Other Databases

METABOLOMICS ID
FL1A1CGS0001
PubChem CID
42607741

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 367.40
Topological Polar Surface Area 170.28
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 10
logP 1.61
Molar Refractivity 106.59

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Created at
-
Updated at
13th Oct 2021