Structure Database (LMSD)

Common Name
Sophoronol
Systematic Name
3,5,7-Trihydroxy-2'-methoxy-6'',6''-dimethylpyrano[2'',3'':4',3']isoflavanone
Synonyms
LM ID
LMPK12050509
Formula
C21H20O7
Exact Mass
Calculate m/z
384.120905
Status
Curated
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)
SYJLLCMGTNPNAB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H20O7/c1-20(2)7-6-12-15(28-20)5-4-13(18(12)26-3)21(25)10-27-16-9-11(22)8-14(23)17(16)19(21)24/h4-9,22-23,25H,10H2,1-3H3
SMILES (Click to copy)
C1(O)C=C(O)C2C(=O)C(O)(C3=C(OC)C4C=CC(C)(C)OC=4C=C3)COC=2C=1

Other Databases

METABOLOMICS ID
FLIBHXNP0001
PubChem CID
15138471

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 341.03
Topological Polar Surface Area 109.59
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 3.32
Molar Refractivity 101.23

Admin

Created at
-
Updated at
-