Structure Database (LMSD)

Common Name
Sophoradin
Systematic Name
Synonyms
LM ID
LMPK12120050
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]
Chalcones and dihydrochalcones [PK1212]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
YAPAFDNQABLIIN-XNTDXEJSSA-N
InChi (Click to copy)
InChI=1S/C30H36O4/c1-19(2)7-11-23-17-22(18-24(29(23)33)12-8-20(3)4)10-15-27(31)26-14-16-28(32)25(30(26)34)13-9-21(5)6/h7-10,14-18,32-34H,11-13H2,1-6H3/b15-10+
SMILES (Click to copy)
C1=C(C/C=C(/C)\C)C(O)=C(C/C=C(\C)/C)C=C1/C=C/C(=O)C1C(O)=C(C/C=C(\C)/C)C(O)=CC=1

Other Databases

Wikipedia
Sophoradin
CHEBI ID
186143
METABOLOMICS ID
FL1C1ANI0013
PubChem CID
5321393

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 2
Aromatic Rings 2
Rotatable Bonds 9
Van der Waals Molecular Volume 487.16
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 7.23
Molar Refractivity 140.65

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Updated at
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