Structure Database (LMSD)

H H H
Common Name
Sphaerodiene
Systematic Name
Synonyms
LM ID
LMPR0104220001
Formula
C20H32
Exact Mass
Calculate m/z
272.2504
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]

String Representations

InChiKey (Click to copy)
MZJCHNJBJJJNOV-IVDHNXQLSA-N
InChi (Click to copy)
InChI=1S/C20H32/c1-13(2)18-8-9-19-17-12-14(3)6-7-16(17)15(4)10-11-20(18,19)5/h10,12-13,16-19H,6-9,11H2,1-5H3/t16-,17+,18-,19-,20+/m1/s1
SMILES (Click to copy)
[C@]12([H])C=C(C)CC[C@]1([H])C(C)=CC[C@]1(C)[C@]2([H])CC[C@@H]1C(C)C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Sphaerococcus coronopifolius (#31467)
Florideophyceae (#2806)
Diterpenes from the red alga Sphaerococcus coronopifolius. Structure of sphaerodiene and reassignment of structure for presphaerol,
Tetrahedron Letts, 1981

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 3
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 312.20
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 6.00
Molar Refractivity 87.50

Admin

Created at
-
Updated at
25th May 2021