Structure Database (LMSD)

Common Name
Aciculatin
Systematic Name
Synonyms
LM ID
LMPK12110997
Formula
C22H22O8
Exact Mass
Calculate m/z
414.13147
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)
RUTGHCUXABPJTJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H22O8/c1-10-21(27)15(26)9-18(29-10)20-17(28-2)8-14(25)19-13(24)7-16(30-22(19)20)11-3-5-12(23)6-4-11/h3-8,10,15,18,21,23,25-27H,9H2,1-2H3
SMILES (Click to copy)
C1(OC)=C(C2CC(O)C(O)C(C)O2)C2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FCACS0028
PubChem CID
44258340

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 356.22
Topological Polar Surface Area 131.66
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 4.21
Molar Refractivity 109.36

Admin

Created at
-
Updated at
-