Structure Database (LMSD)

Common Name
Osirisyne I
Systematic Name
4,5,21,27,31,34,38,42,45-nonahydroxy-heptatetraconta-19E,25E,43E-trien-2,32,35,46-tetraynoic acid
Synonyms
LM ID
LMFA01031215
Formula
Exact Mass
Calculate m/z
812.507465
Sum Composition
Status
Active

Classification

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)
WLZRUGGEMKFSBF-GGUXJNBWSA-N
InChi (Click to copy)
InChI=1S/C47H72O11/c1-2-38(48)32-33-42(52)28-20-26-41(51)27-21-30-44(54)35-34-43(53)29-19-25-40(50)24-17-14-16-23-39(49)22-15-12-10-8-6-4-3-5-7-9-11-13-18-31-45(55)46(56)36-37-47(57)58/h1,15,17,22,24,32-33,38-46,48-56H,3-14,16,18-20,23,25-29,31H2,(H,57,58)/b22-15+,24-17+,33-32+
SMILES (Click to copy)
C(C#CC(O)C(O)CCCCCCCCCCCCC/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

Calculated Physicochemical Properties

Heavy Atoms 58
Rings 0
Aromatic Rings 0
Rotatable Bonds 32
Van der Waals Molecular Volume 886.67
Topological Polar Surface Area 219.37
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 11
logP 7.18
Molar Refractivity 232.08

Admin

Created at
13th Nov 2020
Updated at
30th Sep 2021