Structure Database (LMSD)

Common Name
Sophoranochromene
Systematic Name
Synonyms
LM ID
LMPK12140052
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]
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)
CVRQUKAFPCFUQW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C30H34O4/c1-18(2)7-9-20-15-22(16-21-13-14-30(5,6)34-28(20)21)27-17-26(32)24-11-12-25(31)23(29(24)33-27)10-8-19(3)4/h7-8,11-16,27,31H,9-10,17H2,1-6H3
SMILES (Click to copy)
C1(O)=C(C/C=C(/C)\C)C2OC(C3C=C4C=CC(C)(C)OC4=C(C/C=C(/C)\C)C=3)CC(=O)C=2C=C1

Other Databases

METABOLOMICS ID
FL2F1ANP0003
PubChem CID
42607818

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 465.08
Topological Polar Surface Area 59.90
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 7.59
Molar Refractivity 137.39

Admin

Created at
-
Updated at
-