Structure Database (LMSD)

Common Name
Iriediol
Systematic Name
Synonyms
LM ID
LMPR0104520001
Status
Active
Exact Mass
Calculate m/z
462.076902
Formula
C20H32Br2O2
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

String Representations

InChiKey (Click to copy)
YBUXHLOZPRIUQN-FDONUVHQSA-N
InChi (Click to copy)
InChI=1S/C20H32Br2O2/c1-18(2)10-12(5-6-15(18)21)9-13-14(23)11-19(3)16(22)7-8-20(4,24)17(13)19/h9,13-17,23-24H,5-8,10-11H2,1-4H3/b12-9+/t13-,14-,15+,16+,17+,19-,20-/m1/s1
SMILES (Click to copy)
[C@@]12(C)[C@@H](Br)CC[C@](O)(C)[C@@]1([H])[C@H](/C=C1\CC[C@H](Br)C(C)(C)C\1)[C@H](O)C2

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Laurencia (#99900)
Florideophyceae (#2806)
Irieol A and iriediol, dibromoditerpenes of a new skeletal class from Laurencia,
Tetrahedron Letts, 1975

Other Databases

PubChem CID
23425279

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 370.98
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 6.34
Molar Refractivity 108.76

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Updated at
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