Structure Database (LMSD)

Common Name
(-)-Reiswigin A
Systematic Name
(-)-3-sphenoloben-5,16-dione
Synonyms
LM ID
LMPR0104530002
Status
Active
Exact Mass
Calculate m/z
304.24023
Formula
C20H32O2
Show lipids differing only in stereochemistry/bond geometry
Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]
Sphenolobane diterpenoids [PR010453]

String Representations

InChiKey (Click to copy)
HMQKHBRCNQTKFX-NHAYFPRASA-N
InChi (Click to copy)
InChI=1S/C20H32O2/c1-13(2)6-9-18(21)15(4)16-10-11-20(5)17(16)8-7-14(3)12-19(20)22/h12-13,15-17H,6-11H2,1-5H3/t15-,16+,17+,20-/m1/s1
SMILES (Click to copy)
[C@@]12([H])CCC(C)=CC(=O)[C@]1(C)CC[C@H]2[C@@H](C)C(=O)CCC(C)C

References

Other Databases

PubChem CID
42608269

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 2
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 339.50
Topological Polar Surface Area 34.14
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 4.97
Molar Refractivity 90.56

Admin

Created at
-
Updated at
-