Structure Database (LMSD)

Common Name
Maracin A
Systematic Name
5-[tetradeca-5E,8E,11Z,13-tetraen-1-ynoxy]-pent-4E-enoic acid
Synonyms
LM ID
LMFA10000011
Formula
Exact Mass
Calculate m/z
300.172545
Sum Composition
Status
Curated

Classification

Category
Main Class
Sub Class

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Sorangium cellulosum (#56)
Maracin and Maracen: New Types of Ethynyl Vinyl Ether and α-Chloro Divinyl Ether Antibiotics from Sorangium cellulosum with Specific Activity Against Mycobacteria.,
Angew Chem Int Ed Engl, 1998
Pubmed ID: 29711239

String Representations

InChiKey (Click to copy)
HNCZZAFOQUEHGF-APDSTEBESA-N
InChi (Click to copy)
InChI=1S/C19H24O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-22-18-15-13-16-19(20)21/h2-4,6-7,9-10,15,18H,1,5,8,11-13,16H2,(H,20,21)/b4-3-,7-6+,10-9+,18-15+
SMILES (Click to copy)
C(CC/C=C/OC#CCC/C=C/C/C=C/C/C=C\C=C)(=O)O

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 22
Rings
Aromatic Rings
Rotatable Bonds 11
Van der Waals Molecular Volume 342.51
Topological Polar Surface Area 46.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 4.76
Molar Refractivity 90.96

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Created at
21st Jul 2021
Updated at
21st Jul 2021