Structure Database (LMSD)

Common Name
Laurencenone A
Systematic Name
3β-bromo-2α-chloro-7-chamigren-9-one
Synonyms
LM ID
LMPR0103670002
Formula
C15H22OClBr
Exact Mass
Calculate m/z
332.054254
Status
Curated

Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Laurencia obtusa (#137763)
Florideophyceae (#2806)
Chamigrane metabolites from Laurencia obtusa and L. scoparia,
Phytochemistry, 1988

String Representations

InChiKey (Click to copy)
AOCXQJSHHUIKPB-QEJZJMRPSA-N
InChi (Click to copy)
InChI=1S/C15H22BrClO/c1-10-7-11(18)8-13(2,3)15(10)6-5-14(4,16)12(17)9-15/h7,12H,5-6,8-9H2,1-4H3/t12-,14-,15-/m0/s1
SMILES (Click to copy)
C1C(=O)CC(C)(C)[C@]2(CC[C@](C)(Br)[C@@H](Cl)C2)C=1C

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 18
Rings 2
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 281.34
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 5.44
Molar Refractivity 81.44

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Created at
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Updated at
13th Dec 2023