Structure Database (LMSD)

Common Name
Neorautanin
Systematic Name
Synonyms
LM ID
LMPK12070103
Formula
C22H22O6
Exact Mass
Calculate m/z
382.14164
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/

String Representations

InChiKey (Click to copy)
QQYQFSONAPRYKI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H22O6/c1-22(2)5-4-11-15(28-22)8-18-19(20(11)23-3)21-13(9-24-18)12-6-16-17(26-10-25-16)7-14(12)27-21/h6-8,13,21H,4-5,9-10H2,1-3H3
SMILES (Click to copy)
C12OC(C)(C)CCC1=C(OC)C1C3OC4=CC5OCOC=5C=C4C3COC=1C=2

Other Databases

METABOLOMICS ID
FLIDBCNP0001
PubChem CID
10937817

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 6
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 330.10
Topological Polar Surface Area 65.73
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 4.71
Molar Refractivity 101.19

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