Structure Database (LMSD)

Common Name
Neobanol
Systematic Name
Synonyms
LM ID
LMPK12070107
Formula
C18H12O6
Exact Mass
Calculate m/z
324.06339
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)
QVTNCCTYKIEOIS-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H12O6/c19-18-7-21-13-5-12-9(1-2-20-12)3-10(13)17(18)24-14-6-16-15(4-11(14)18)22-8-23-16/h1-6,17,19H,7-8H2
SMILES (Click to copy)
C12OC=CC1=CC1C3OC4=CC5OCOC=5C=C4C3(O)COC=1C=2

Other Databases

CHEBI ID
196332
METABOLOMICS ID
FLIDHXNF0001
PubChem CID
44257477

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 6
Aromatic Rings 2
Rotatable Bonds 0
Van der Waals Molecular Volume 258.26
Topological Polar Surface Area 76.73
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 2.78
Molar Refractivity 81.92

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Updated at
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