Structure Database (LMSD)

Common Name
Neorautanol
Systematic Name
Synonyms
LM ID
LMPK12070048
Formula
C21H20O6
Exact Mass
Calculate m/z
368.12599
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)
CWGQQELECQFCDS-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H20O6/c1-21(2)19(22)4-10-3-12-15(6-14(10)27-21)23-8-13-11-5-17-18(25-9-24-17)7-16(11)26-20(12)13/h3,5-7,13,19-20,22H,4,8-9H2,1-2H3
SMILES (Click to copy)
C12OC(C)(C)C(O)CC1=CC1C3OC4=CC5OCOC=5C=C4C3COC=1C=2

Other Databases

METABOLOMICS ID
FLID1CNP0004
PubChem CID
44257447

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 6
Aromatic Rings 2
Rotatable Bonds 0
Van der Waals Molecular Volume 312.80
Topological Polar Surface Area 76.73
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 3.96
Molar Refractivity 96.54

Admin

Created at
-
Updated at
-