Structure Database (LMSD)

Common Name
Haliclonyne
Systematic Name
(26E,43E)-4,5,6,28,33,37,42,45-octahydroxy-14-oxoheptatetraconta-26,43-dien-2,31,34,46-tetraynoic acid
Synonyms
LM ID
LMFA01050599
Status
Active
Exact Mass
Calculate m/z
812.507465
Formula
Abbrev


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)
YINBTZARCUUZAE-CEASRFAGSA-N
InChi (Click to copy)
InChI=1S/C47H72O11/c1-2-38(48)34-35-43(53)30-22-21-29-42(52)32-23-31-41(51)28-20-19-27-40(50)26-16-12-9-7-5-3-4-6-8-11-15-24-39(49)25-17-13-10-14-18-33-44(54)47(58)45(55)36-37-46(56)57/h1,16,26,34-35,38,40-45,47-48,50-55,58H,3-15,17-19,21-22,24-25,27,29-30,32-33H2,(H,56,57)/b26-16+,35-34+
SMILES (Click to copy)
C(C#CC(O)C(O)C(O)CCCCCCCC(=O)CCCCCCCCCCC/C=C/C(O)CCC#CC(O)C#CCC(O)CCCCC(O)/C=C/C(O)C#C)(=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Haliclona sp. (#34490)
Demospongiae (#6042)
Haliclonyne, a new highly oxygenated polyacetylene from the marine sponge Haliclona species.,
J Nat Prod, 2000
Pubmed ID: 10785431

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 58
Rings
Aromatic Rings
Rotatable Bonds 33
Van der Waals Molecular Volume 886.67
Topological Polar Surface Area 216.21
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 11
logP 7.33
Molar Refractivity 230.66

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Created at
24th May 2022
Updated at
24th May 2022