Structure Database (LMSD)

Common Name
Edulenanol
Systematic Name
Synonyms
LM ID
LMPK12070097
Formula
C21H20O5
Exact Mass
Calculate m/z
352.131075
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Pterocarpans [PK1207]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Neorautanenia amboensis (#1888375)
Magnoliopsida (#3398)
Structure and synthesis of isoflavonoid analogues from Neorautanenia amboensis Schinz,
J Chem Soc Perkin Trans 1, 1980

String Representations

InChiKey (Click to copy)
OHJQLSXZAOJGEK-VLIAUNLRSA-N
InChi (Click to copy)
InChI=1S/C21H20O5/c1-21(2)7-6-13-16(26-21)9-17-18(19(13)23-3)20-14(10-24-17)12-5-4-11(22)8-15(12)25-20/h4-9,14,20,22H,10H2,1-3H3/t14-,20+/m1/s1
SMILES (Click to copy)
C12OC(C)(C)C=CC1=C(OC)C1[C@@]3([H])OC4=CC(O)=CC=C4[C@@]3([H])COC=1C=2

Other Databases

METABOLOMICS ID
FLIDBANP0001
PubChem CID
44257471

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 5
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 313.73
Topological Polar Surface Area 63.36
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 4.77
Molar Refractivity 97.45

Admin

Created at
-
Updated at
4th Feb 2026