Structure Database (LMSD)

Common Name
Osirisyne F
Systematic Name
21-oxo-4,5,6,27,31,34,38,42,45-nonahydroxy-heptatetraconta-19E,25E,43E-trien-2,32,35,46-tetraynoic acid
Synonyms
LM ID
LMFA01031217
Formula
C47H70O12
Exact Mass
Calculate m/z
826.48673
Sum Composition
FA 47:12;O10
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Haliclona sp. (#34490)
Demospongiae (#6042)
Osirisynes G-I, New Long-Chain Highly Oxygenated Polyacetylenes from the Mayotte Marine Sponge Haliclona sp.,
Mar Drugs, 2020
Pubmed ID: 32635268

String Representations

InChiKey (Click to copy)
QGUOXVDMUDHUSI-LQYIHJHESA-N
InChi (Click to copy)
InChI=1S/C47H70O12/c1-2-37(48)31-32-41(52)27-19-25-40(51)26-20-29-43(54)34-33-42(53)28-18-24-39(50)23-16-13-15-22-38(49)21-14-11-9-7-5-3-4-6-8-10-12-17-30-44(55)47(59)45(56)35-36-46(57)58/h1,14,16,21,23,31-32,37,39-45,47-48,50-56,59H,3-13,15,17-19,22,24-28,30H2,(H,57,58)/b21-14+,23-16+,32-31+
SMILES (Click to copy)
C(C#CC(O)C(O)C(O)CCCCCCCCCCCC/C=C/C(=O)CCC/C=C/C(O)CCCC(O)C#CC(O)C#CCC(O)CCCC(O)/C=C/C(O)C#C)(=O)O

Other Databases

PubChem CID
10259894

Calculated Physicochemical Properties

Heavy Atoms 59
Rings 0
Aromatic Rings 0
Rotatable Bonds 32
Van der Waals Molecular Volume 892.82
Topological Polar Surface Area 236.44
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 12
logP 6.36
Molar Refractivity 232.47

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Created at
13th Nov 2020
Updated at
13th Nov 2020