Structure Database (LMSD)

Common Name
3'-O-Methylorobol
Systematic Name
Synonyms
LM ID
LMPK12050258
Formula
C16H12O6
Exact Mass
Calculate m/z
300.06339
Status
Active
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)
ZMFBGWWGXBNJAC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O6/c1-21-13-4-8(2-3-11(13)18)10-7-22-14-6-9(17)5-12(19)15(14)16(10)20/h2-7,17-19H,1H3
SMILES (Click to copy)
C1(O)=CC2OC=C(C3C=CC(O)=C(OC)C=3)C(=O)C=2C(O)=C1

Other Databases

HMDB ID
HMDB0140564
CHEBI ID
70032
METABOLOMICS ID
FLIAADNS0001
PubChem CID
5319744

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 247.20
Topological Polar Surface Area 100.13
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 3.49
Molar Refractivity 79.57

Admin

Created at
-
Updated at
-