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
Formula
C47H72O11
Exact Mass
Calculate m/z
812.507465
Sum Composition
FA 47:11;O9
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Hydroxy fatty acids [FA0105]
Oxo fatty acids [FA0106]
Unsaturated fatty acids [FA0103]

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
10533429

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

Admin

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