Structure Database (LMSD)

Common Name
Neorautenane
Systematic Name
rac-7aα*,13aα*-Dihydro-3,3-dimethyl-3H,7H-[1,3]dioxolo[5,6]benzofuro[3,2-c]pyrano[3,2-g][1]benzopyran
Synonyms
  • Neorautenaan
LM ID
LMPK12070045
Formula
C21H18O5
Exact Mass
Calculate m/z
350.115425
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]
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)
OYJSNPOSPVUTQQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H18O5/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/h3-8,14,20H,9-10H2,1-2H3
SMILES (Click to copy)
C12OC(C)(C)C=CC1=CC1C3OC4=CC5OCOC=5C=C4C3COC=1C=2

Other Databases

METABOLOMICS ID
FLID1CNP0001
PubChem CID
4253574

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 6
Aromatic Rings 2
Rotatable Bonds 0
Van der Waals Molecular Volume 301.37
Topological Polar Surface Area 56.50
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 4.78
Molar Refractivity 95.36

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Created at
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Updated at
19th Dec 2025