Structure Database (LMSD)

Common Name
Sophoranone
Systematic Name
Synonyms
LM ID
LMPK12140034
Formula
C30H36O4
Exact Mass
Calculate m/z
460.26136
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
IORSRBKNYXPSDO-NDEPHWFRSA-N
InChi (Click to copy)
InChI=1S/C30H36O4/c1-18(2)7-10-21-15-23(16-22(29(21)33)11-8-19(3)4)28-17-27(32)25-13-14-26(31)24(30(25)34-28)12-9-20(5)6/h7-9,13-16,28,31,33H,10-12,17H2,1-6H3/t28-/m0/s1
SMILES (Click to copy)
C1(O)C(C/C=C(/C)\C)=C2O[C@]([H])(C3C=C(C/C=C(/C)\C)C(O)=C(C/C=C(/C)\C)C=3)CC(=O)C2=CC=1

Other Databases

KEGG ID
C08719
CHEBI ID
9199
METABOLOMICS ID
FL2F1ANI0001
PubChem CID
441767

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 3
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 477.44
Topological Polar Surface Area 68.83
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 7.33
Molar Refractivity 137.94

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Updated at
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