Structure Database (LMSD)
Common Name
(-)-Obtusadiene
Systematic Name
(-)-10β-bromo-1,3,7(14)-chamigratrien-9α-ol
Synonyms
LM ID
LMPR0103670001
Formula
C15H21OBr
Exact Mass
Calculate m/z
296.077576
Status
Active
3D model of (-)-Obtusadiene
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
Level 4 Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Laurencia obtusa
(#137763)
Florideophyceae
(#2806)
Two New Chamigrene Sesquiterpenoids from the Tropical Red Alga Laurencia obtusa,
j Nat Prod, 1987
j Nat Prod, 1987
DOI:
10.1021/np50054a020
String Representations
InChiKey (Click to copy)
ITZMWVKTANMHQA-YDHLFZDLSA-N
InChi (Click to copy)
InChI=1S/C15H21BrO/c1-10-5-7-15(8-6-10)11(2)9-12(17)13(16)14(15,3)4/h5-7,12-13,17H,2,8-9H2,1,3-4H3/t12-,13-,15-/m0/s1
SMILES (Click to copy)
C1[C@H](O)[C@H](Br)C(C)(C)[C@]2(C=CC(C)=CC2)C1=C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
17
Rings
2
Aromatic Rings
0
Rotatable Bonds
0
Van der Waals Molecular Volume
263.49
Topological Polar Surface Area
20.23
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
1
logP
4.56
Molar Refractivity
77.23
Admin
Created at
-
Updated at
3rd Dec 2021