LIPID MAPS

Structure Database (LMSD)

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Common Name

Presphaerol

Systematic Name

Synonyms

LM ID

LMPR01040145

Formula

C₂₀H₃₄O

Exact Mass

Calculate m/z

290.260965

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

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

DOI: 10.1016/S0040-4039(01)82082-7

String Representations

InChiKey (Click to copy)

MLBGZUXKKKCYDX-QONVVCGCSA-N

InChi (Click to copy)

InChI=1S/C20H34O/c1-13(2)16-8-9-17-15-12-14(3)6-7-18(15)20(5,21)11-10-19(16,17)4/h12-13,15-18,21H,6-11H2,1-5H3/t15-,16-,17-,18+,19+,20-/m1/s1

SMILES (Click to copy)

[C@]12([H])C=C(C)CC[C@]1([H])[C@@](O)(C)CC[C@]1(C)[C@]2([H])CC[C@@H]1C(C)C

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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Created at

25th May 2021

Updated at