Structure Database (LMSD)

Common Name
Neorautenanol
Systematic Name
Synonyms
LM ID
LMPK12070093
Formula
C21H18O6
Exact Mass
Calculate m/z
366.11034
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/

String Representations

InChiKey (Click to copy)
NMOUYFFKLRGDSS-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H18O6/c1-21(2)4-3-10-14(27-21)7-17-18(19(10)22)20-12(8-23-17)11-5-15-16(25-9-24-15)6-13(11)26-20/h3-7,12,20,22H,8-9H2,1-2H3
SMILES (Click to copy)
C12OC(C)(C)C=CC1=C(O)C1C3OC4=CC5OCOC=5C=C4C3COC=1C=2

Other Databases

METABOLOMICS ID
FLIDACNP0001
PubChem CID
44257467

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 6
Aromatic Rings 2
Rotatable Bonds 0
Van der Waals Molecular Volume 310.16
Topological Polar Surface Area 76.73
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 4.49
Molar Refractivity 97.02

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Updated at
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