Structure Database (LMSD)

Common Name
Neorautenol
Systematic Name
[7aR,(-)]-7a,12aα-Dihydro-3,3-dimethyl-3H,7H-benzofuro[3,2-c]pyrano[3,2-g][1]benzopyran-10-ol
Synonyms
LM ID
LMPK12070021
Formula
C20H18O4
Exact Mass
Calculate m/z
322.12051
Status
Active
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)
Structures of some minor pterocarpans of Neorautanenia edulis,
Phytochemistry, 1974

String Representations

InChiKey (Click to copy)
OGFFMQWYZCTXCM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H18O4/c1-20(2)6-5-11-7-14-17(9-16(11)24-20)22-10-15-13-4-3-12(21)8-18(13)23-19(14)15/h3-9,15,19,21H,10H2,1-2H3
SMILES (Click to copy)
C12OC(C)(C)C=CC1=CC1C3OC4=CC(O)=CC=C4C3COC=1C=2

Other Databases

METABOLOMICS ID
FLID1ANP0002
PubChem CID
15382623

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 5
Aromatic Rings 2
Rotatable Bonds 0
Van der Waals Molecular Volume 287.64
Topological Polar Surface Area 54.13
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 4.76
Molar Refractivity 90.90

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Created at
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Updated at
19th Nov 2024