Structure Database (LMSD)

Common Name
Laurenenyne A
Systematic Name
Synonyms
LM ID
LMPK02000053
Formula
C15H18O2Br2
Exact Mass
Calculate m/z
387.967352
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Halogenated acetogenins [PK02]

References

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

String Representations

InChiKey (Click to copy)
ZAKKSVIAKVSQCR-SXATZZDESA-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

Other Databases

PubChem CID
22832757

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 87.11

Admin

Created at
-
Updated at
13th Dec 2020