Structure Database (LMSD)

Common Name
Laurenenyne B
Systematic Name
Synonyms
LM ID
LMPK02000054
Status
Active
Exact Mass
Calculate m/z
387.967352
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
ZAKKSVIAKVSQCR-LKQQYTGOSA-N
InChi (Click to copy)
InChI=1S/C15H18Br2O2/c1-3-5-6-7-8-11-14(17)15-13(18-11)9-12(19-15)10(16)4-2/h1,5-6,8,10,12-15H,4,7,9H2,2H3/b6-5-,11-8-/t10?,12-,13+,14-,15-/m1/s1
SMILES (Click to copy)
[C@]12([H])C[C@]([H])(C(Br)CC)O[C@@]1([H])[C@]([H])(Br)/C(=C/C/C=C\C#C)/O2

References

Reference
Structures of laurenenyne-A and -B, novel halogenated acetogenins from a species of the red agal Laurencia
Tetrahedron, Vol. 49, Iss. 10, 1993, 2033-2042.
DOI: 10.1016/S0040-4020(01)86303-1

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Laurencia (#99900)
Florideophyceae (#2806)
Structures of laurenenyne-A and -B, novel halogenated acetogenins from a species of the red agal Laurencia,
Tetrahedron, 1993

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 2
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 288.92
Topological Polar Surface Area 22.60
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 5.38
Molar Refractivity 87.10

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Created at
-
Updated at
13th Dec 2020