Structure Database (LMSD)

Common Name
Sophoradochromene
Systematic Name
Synonyms
LM ID
LMPK12120081
Formula
C30H34O4
Exact Mass
Calculate m/z
458.24571
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)
AIFRLZKCLIPEMC-UKTHLTGXSA-N
InChi (Click to copy)
InChI=1S/C30H34O4/c1-19(2)7-10-22-17-21(18-23-15-16-30(5,6)34-29(22)23)9-13-26(31)25-12-14-27(32)24(28(25)33)11-8-20(3)4/h7-9,12-18,32-33H,10-11H2,1-6H3/b13-9+
SMILES (Click to copy)
C1=C2C=CC(C)(C)OC2=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

METABOLOMICS ID
FL1C1ANP0006
PubChem CID
5321394

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 3
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 474.80
Topological Polar Surface Area 68.83
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 7.48
Molar Refractivity 140.10

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Updated at
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