Structure Database (LMSD)

Common Name
Antiarone B
Systematic Name
Synonyms
LM ID
LMPK12130038
Formula
C25H26O6
Exact Mass
Calculate m/z
422.17294
Status
Curated
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)
DGOXJSOLPSTJOD-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H26O6/c1-13(2)5-7-15-9-16(18(8-6-14(3)4)24(29)23(15)28)10-21-25(30)22-19(27)11-17(26)12-20(22)31-21/h5-6,9-12,26-29H,7-8H2,1-4H3
SMILES (Click to copy)
C12C(=O)C(=CC3C(C/C=C(\C)/C)=C(O)C(O)=C(C/C=C(\C)/C)C=3)OC=1C=C(O)C=C2O

Other Databases

METABOLOMICS ID
FL1AACNI0002
PubChem CID
42607770

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 408.52
Topological Polar Surface Area 109.29
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 5.14
Molar Refractivity 118.75

Admin

Created at
-
Updated at
-