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

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]

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

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

Other Databases

PubChem CID
10533429

Calculated Physicochemical Properties

Heavy Atoms 58
Rings 0
Aromatic Rings 0
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