Structure Database (LMSD)

Common Name
Majusculoic acid
Systematic Name
4S,5S-methylene-11-bromo-8E,10Z-tetradecadienoic acid
Synonyms
LM ID
LMFA01140024
Status
Active
Exact Mass
Calculate m/z
314.088141
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)
XSRLEFWNCQOETJ-SULJWLEGSA-N
InChi (Click to copy)
InChI=1S/C15H23BrO2/c1-2-6-14(16)8-5-3-4-7-12-11-13(12)9-10-15(17)18/h3,5,8,12-13H,2,4,6-7,9-11H2,1H3,(H,17,18)/b5-3+,14-8-/t12-,13-/m0/s1
SMILES (Click to copy)
C(CC[C@@]1([H])C[C@]1([H])CC/C=C/C=C(\Br)/CCC)(=O)O

References

Reference
Majusculoic acid, a brominated cyclopropyl fatty acid from a marine cyanobacterial mat assemblage.
J Nat Prod, 2005
DOI: 10.1021/np049596k
PMID: 15844960

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Lyngbya majuscula (#158786)
Majusculoic acid, a brominated cyclopropyl fatty acid from a marine cyanobacterial mat assemblage.,
J Nat Prod, 2005
Pubmed ID: 15844960

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 18
Rings 1
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 284.64
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 4.90
Molar Refractivity 78.76

Admin

Created at
-
Updated at
4th Dec 2020