Structure Database (LMSD)

Common Name
Vogelin
Systematic Name
Synonyms
LM ID
LMPK12112831
Formula
C22H22O11
Exact Mass
Calculate m/z
462.116215
Status
Active
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)
COJAFCZHQKNUSI-QZSNITAGSA-N
InChi (Click to copy)
InChI=1S/C22H22O11/c1-8-14(24)17(27)19(29)22(31-8)32-10-5-3-9(4-6-10)20-18(28)16(26)13-12(33-20)7-11(23)15(25)21(13)30-2/h3-8,14,17,19,22-25,27-29H,1-2H3/t8-,14-,17+,19+,22-/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)=CC=3)=C(O)C(=O)C=2C(OC)=C1O

Other Databases

Wikipedia
Vogelin
METABOLOMICS ID
FL5FEAGS0005
PubChem CID
101324765

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 382.59
Topological Polar Surface Area 181.35
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 11
logP 3.12
Molar Refractivity 115.12

Admin

Created at
-
Updated at
22nd Dec 2021