Structure Database (LMSD)

Common Name
Fulvyne H
Systematic Name
4,5,29,35,39,43,46-heptahydroxy-heptatetraconta-27E,44E-dien-2,33,36,47-tetraynoic acid
Synonyms
LM ID
LMFA01031230
Formula
C48H76O9
Exact Mass
Calculate m/z
796.548935
Sum Composition
FA 48:10;O7
Status
Active
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 fulva (#608202)
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)
RDBGLIHVXXHOCL-ITQSFRHVSA-N
InChi (Click to copy)
InChI=1S/C48H76O9/c1-2-41(49)37-38-45(53)35-28-34-44(52)33-27-32-43(51)31-25-22-24-30-42(50)29-23-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-26-36-46(54)47(55)39-40-48(56)57/h1,23,29,37-38,41-47,49-55H,3-22,24,26,28,30,33-36H2,(H,56,57)/b29-23+,38-37+
SMILES (Click to copy)
C(C#CC(O)C(O)CCCCCCCCCCCCCCCCCCCCC/C=C/C(O)CCCC#CC(O)C#CCC(O)CCCC(O)/C=C/C(O)C#C)(=O)O

Other Databases

PubChem CID
56950919

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 0
Aromatic Rings 0
Rotatable Bonds 34
Van der Waals Molecular Volume 889.03
Topological Polar Surface Area 178.91
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 9
logP 9.28
Molar Refractivity 232.98

Admin

Created at
14th Nov 2020
Updated at
14th Nov 2020