Structure Database (LMSD)

Common Name
Glabrol
Systematic Name
Synonyms
LM ID
LMPK12140041
Formula
C25H28O4
Exact Mass
Calculate m/z
392.19876
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

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)
CUFAXDWQDQQKFF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H28O4/c1-15(2)5-7-17-13-18(8-11-21(17)26)24-14-23(28)20-10-12-22(27)19(25(20)29-24)9-6-16(3)4/h5-6,8,10-13,24,26-27H,7,9,14H2,1-4H3
SMILES (Click to copy)
C1C(O)=C(C/C=C(\C)/C)C2OC(C3C=C(C/C=C(\C)/C)C(O)=CC=3)CC(=O)C=2C=1

Other Databases

HMDB ID
HMDB0029531
CHEBI ID
175136
METABOLOMICS ID
FL2F1ANI0008
PubChem CID
480768

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 3
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 393.58
Topological Polar Surface Area 68.83
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 5.82
Molar Refractivity 114.80

Admin

Created at
-
Updated at
-