Structure Database (LMSD)

Common Name
Stenosporic acid
Systematic Name
2-hydroxy-4-[(2-hydroxy-4-methoxy-6-propylbenzoyloxy)]-6-pentylbenzoic acid
Synonyms
LM ID
LMPK13080012
Formula
C23H28O7
Exact Mass
Calculate m/z
416.183505
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Aromatic polyketides [PK13]
Depsides and depsidones [PK1308]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Xanthoparmelia pokornyi (#164177)
Lecanoromycetes (#147547)
Lecanoric acid, a secondary lichen substance with antioxidant properties from Umbilicaria antarctica in maritime Antarctica (King George Island),
Polar Biol, 2009

String Representations

InChiKey (Click to copy)
XZVFRLDHIHBLGT-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C23H28O7/c1-4-6-7-9-15-11-17(13-18(24)20(15)22(26)27)30-23(28)21-14(8-5-2)10-16(29-3)12-19(21)25/h10-13,24-25H,4-9H2,1-3H3,(H,26,27)
SMILES (Click to copy)
C1(C(O)=CC(OC)=CC=1CCC)C(=O)OC1C=C(C(C(=O)O)=C(CCCCC)C=1)O

Other Databases

CHEBI ID
144304
PubChem CID
101967025

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 2
Aromatic Rings 2
Rotatable Bonds 11
Van der Waals Molecular Volume 400.35
Topological Polar Surface Area 113.29
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 4.71
Molar Refractivity 111.91

Admin

Created at
4th Feb 2022
Updated at
6th Feb 2022