Structure Database (LMSD)

Common Name
7,8-Epoxybasm-4-en-6-one
Systematic Name
Synonyms
LM ID
LMPR0104200001
Status
Active
Exact Mass
Calculate m/z
302.22458
Formula
C20H30O2
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]
Rearranged cembrane diterpenoids [PR010420]

String Representations

InChiKey (Click to copy)
XSTDCUOYLNXBIN-PSBVTDFSSA-N
InChi (Click to copy)
InChI=1S/C20H30O2/c1-12(2)14-6-8-18(4)15(14)10-13(3)11-17(21)20-16(18)7-9-19(20,5)22-20/h11-12,14-16H,6-10H2,1-5H3/b13-11-/t14-,15-,16?,18+,19-,20-/m0/s1
SMILES (Click to copy)
C1(=O)C=C(C)C[C@@]2([H])[C@H](C(C)C)CC[C@@]2(C)C2CC[C@@]3(O[C@]123)C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Nicotiana tabacum (#4097)
Magnoliopsida (#3398)
Polycyclic diterpenoids biogenetically related to the cembranoids,
Chemistry of Natural Compounds, 1987

Other Databases

PubChem CID
42608228

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 4
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 317.42
Topological Polar Surface Area 29.60
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 5.10
Molar Refractivity 88.51

Admin

Created at
-
Updated at
30th Sep 2021