Structure Database (LMSD)

Common Name
Neorautane
Systematic Name
(7aR)-2,3,7a,13aα-Tetrahydro-3,3-dimethyl-1H,7H-[1,3]dioxolo[5,6]benzofuro[3,2-c]pyrano[3,2-g][1]benzopyran
Synonyms
LM ID
LMPK12070047
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 (#167619)
Magnoliopsida (#3398)
Neorautanenia pterocarpans. Pterocarpanoid constituents of the root bark of Neorautanenia edulis C.A. Sm,
J S Afr Chem Inst, 1972

String Representations

InChiKey (Click to copy)
BGWFJLDAZBGWOL-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H20O5/c1-21(2)4-3-11-5-13-16(7-15(11)26-21)22-9-14-12-6-18-19(24-10-23-18)8-17(12)25-20(13)14/h5-8,14,20H,3-4,9-10H2,1-2H3
SMILES (Click to copy)
C12OC(C)(C)CCC1=CC1C3OC4=CC5OCOC=5C=C4C3COC=1C=2

Other Databases

METABOLOMICS ID
FLID1CNP0003
PubChem CID
362033

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 6
Aromatic Rings 2
Rotatable Bonds 0
Van der Waals Molecular Volume 304.01
Topological Polar Surface Area 56.50
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 4.70
Molar Refractivity 94.64

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Created at
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Updated at
20th Mar 2026