Structure Database (LMSD)

Common Name
Presphaerol
Systematic Name
Synonyms
LM ID
LMPR0104220002
Formula
C20H34O
Exact Mass
Calculate m/z
290.260966
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

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

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

String Representations

InChiKey (Click to copy)
QOYFRUFHTPXBBI-KFCWCOGWSA-N
InChi (Click to copy)
InChI=1S/C20H34O/c1-13(2)17-8-9-18-16-10-14(3)6-7-15(16)11-19(4,21)12-20(17,18)5/h10,13,15-18,21H,6-9,11-12H2,1-5H3/t15?,16-,17+,18+,19-,20-/m0/s1
SMILES (Click to copy)
C1[C@]2([H])[C@@]3([H])C=C(C)CCC3C[C@@](O)(C)C[C@@]2(C)[C@@H](C(C)C)C1

Other Databases

CHEBI ID
188193
PubChem CID
42608234

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 3
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 323.63
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 5.48
Molar Refractivity 89.50

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Updated at
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