Structure Database (LMSD)

Common Name
Scandinone
Systematic Name
Nallanin
Synonyms
LM ID
LMPK12050337
Formula
C26H26O5
Exact Mass
Calculate m/z
418.178025
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
OUZCFMSJGDEXRT-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C26H26O5/c1-15(2)6-11-18-23-19(12-13-26(3,4)31-23)25-21(24(18)29-5)22(28)20(14-30-25)16-7-9-17(27)10-8-16/h6-10,12-14,27H,11H2,1-5H3
SMILES (Click to copy)
C12OC(C)(C)C=CC=1C1OC=C(C3C=CC(O)=CC=3)C(=O)C=1C(OC)=C2C/C=C(\C)/C

Other Databases

CHEBI ID
169372
METABOLOMICS ID
FLIABANP0001
PubChem CID
634141

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 393.77
Topological Polar Surface Area 70.97
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 7.05
Molar Refractivity 123.63

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Updated at
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