Structure Database (LMSD)

Common Name
Neorauflavene
Systematic Name
4-(5-Methoxy-8,8-dimethyl-2H,8H-benzo[1,2-b:5,4-b'] dipyran-3-yl)-1,3-benzenediol
Synonyms
LM ID
LMPK12080061
Formula
C21H20O5
Exact Mass
Calculate m/z
352.131075
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]
Isoflavans [PK1208]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Neorautanenia (#167619)
Magnoliopsida (#3398)
Phenolic neorautanenia isoflavanoids : The isolation and structures of neorauflavene, (−)-neorauflavane and neoraufurane, three novel isoflavanoids from Neorautanenia edulis,
Tetrahedron, 1974

String Representations

InChiKey (Click to copy)
LDZFETFUTCHVSH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H20O5/c1-21(2)7-6-15-19(26-21)10-18-16(20(15)24-3)8-12(11-25-18)14-5-4-13(22)9-17(14)23/h4-10,22-23H,11H2,1-3H3
SMILES (Click to copy)
C12OC(C)(C)C=CC1=C(OC)C1C=C(C3C=CC(O)=CC=3O)COC=1C=2

Other Databases

METABOLOMICS ID
FLICWXNP0002
PubChem CID
44257523

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 323.45
Topological Polar Surface Area 72.29
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 4.79
Molar Refractivity 100.87

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Created at
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Updated at
16th Jul 2026