Structure Database (LMSD)

Common Name
Agehoustin A
Systematic Name
Synonyms
LM ID
LMPK12111506
Formula
C23H26O10
Exact Mass
Calculate m/z
462.1526
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
FQTCPUGUEKKPCH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C23H26O10/c1-25-14-9-11(16(26-2)20(29-5)17(14)27-3)13-10-12(24)15-18(28-4)21(30-6)23(32-8)22(31-7)19(15)33-13/h9-10H,1-8H3
SMILES (Click to copy)
C1(OC)=C(OC)C2OC(C3C(OC)=C(OC)C(OC)=C(OC)C=3)=CC(=O)C=2C(OC)=C1OC

Other Databases

METABOLOMICS ID
FL3FGLNS0008
PubChem CID
389483

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 3
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 403.46
Topological Polar Surface Area 104.05
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 10
logP 4.43
Molar Refractivity 120.44

Admin

Created at
-
Updated at
-