Structure Database (LMSD)

Common Name
Serpyllin
Systematic Name
5-Hydroxy-2',3',4',7,8-pentamethoxyflavone
Synonyms
LM ID
LMPK12111420
Formula
C20H20O8
Exact Mass
Calculate m/z
388.11582
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)
VVTLTHFYNBAOIW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H20O8/c1-23-13-7-6-10(17(25-3)18(13)26-4)14-8-11(21)16-12(22)9-15(24-2)19(27-5)20(16)28-14/h6-9,22H,1-5H3
SMILES (Click to copy)
C1(OC)=C(OC)C2OC(C3C(OC)=C(OC)C(OC)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FFLNS0003
PubChem CID
12315479

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 3
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 333.98
Topological Polar Surface Area 96.59
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 8
logP 4.11
Molar Refractivity 102.45

Admin

Created at
-
Updated at
-