Structure Database (LMSD)

O O H OH H H H
Common Name
Spatol
Systematic Name
Synonyms
LM ID
LMPR0104370001
Formula
C20H30O3
Exact Mass
Calculate m/z
318.219495
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]
Spatane diterpenoids [PR010437]

String Representations

InChiKey (Click to copy)
MFIWRSIQAIKKEY-DSQGJUKISA-N
InChi (Click to copy)
InChI=1S/C20H30O3/c1-9-6-7-12-14(9)15-11(8-13(21)20(12,15)5)10(2)16-17(22-16)18-19(3,4)23-18/h9,11-18,21H,2,6-8H2,1,3-5H3/t9-,11+,12+,13-,14-,15+,16-,17+,18+,20+/m1/s1
SMILES (Click to copy)
[C@]12([H])[C@]3([H])[C@H](C(=C)[C@H]4O[C@@H]4[C@@H]4OC4(C)C)C[C@@]([H])(O)[C@]3(C)[C@@]1([H])CC[C@H]2C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Spatoglossum (#157006)
Phaeophyceae (#2870)
Spatane diterpenoids from the tropical marine algae Spatoglossum schmittii and Spatoglossum howleii (Dictyotaceae),
J. Org. Chem., 1983

Other Databases

PubChem CID
42608253

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 5
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 316.49
Topological Polar Surface Area 45.29
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 4.60
Molar Refractivity 90.40

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Updated at
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