Structure Database (LMSD)

Common Name
Isoauriculasin
Systematic Name
5-Hydroxy-7-[3-hydroxy-4-[(3-methyl-2-butenyl)oxy]phenyl]-2,2-dimethyl-2H,6H-benzo[1,2-b:5,4-b']dipyran-6-one
Synonyms
LM ID
LMPK12050246
Formula
C25H24O6
Exact Mass
Calculate m/z
420.15729
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]
Isoflavonoids [PK1205]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Millettia (#53625)
Magnoliopsida (#3398)
Extractives of Milletia auriculata—III,
Tetrahedron, 1976

String Representations

InChiKey (Click to copy)
NOETZZITHRSTGU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H24O6/c1-14(2)8-10-29-19-6-5-15(11-18(19)26)17-13-30-21-12-20-16(7-9-25(3,4)31-20)23(27)22(21)24(17)28/h5-9,11-13,26-27H,10H2,1-4H3
SMILES (Click to copy)
C12OC(C)(C)C=CC1=C(O)C1C(=O)C(C3C=CC(OC/C=C(\C)/C)=C(O)C=3)=COC=1C=2

Other Databases

CHEBI ID
178565
METABOLOMICS ID
FLIAACNP0003
PubChem CID
44257303

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 385.26
Topological Polar Surface Area 91.20
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 6.87
Molar Refractivity 121.03

Admin

Created at
-
Updated at
4th Jul 2025