Structure Database (LMSD)

HO O OH OH O O
Common Name
Lupinenol
Systematic Name
Synonyms
LM ID
LMPK12140266
Formula
C25H26O6
Exact Mass
Calculate m/z
422.17294
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

String Representations

InChiKey (Click to copy)
VEBKLRPESKIERY-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H26O6/c1-13(2)5-10-16-22(28)21-18(27)12-19(14-6-8-15(26)9-7-14)30-24(21)17-11-20(25(3,4)29)31-23(16)17/h5-9,11,19,26,28-29H,10,12H2,1-4H3
SMILES (Click to copy)
C1(C/C=C(\C)/C)C2OC(C(O)(C)C)=CC=2C2OC(C3C=CC(O)=CC=3)CC(=O)C=2C=1O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

CHEBI ID
177975
METABOLOMICS ID
FL2FAANF0004
PubChem CID
42607926

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 387.90
Topological Polar Surface Area 102.20
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 5.29
Molar Refractivity 116.68

Admin

Created at
-
Updated at
-