Structure Database (LMSD)
Common Name
Fulvyne E
Systematic Name
27-oxo-4,5,6,19,34,38,42,45-octahydroxy-heptatetraconta-20E,43E-dien-2,32,35,46-tetraynoic acid
Synonyms
LM ID
LMFA01031224
Formula
Exact Mass
Calculate m/z
812.507466
Sum Composition
Status
Curated
3D model of Fulvyne E
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
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
Mar Drugs, 2020
Pubmed ID:
32635268
DOI:
10.3390/md18070350
String Representations
InChiKey (Click to copy)
YPUIYSDVTYZCKL-ZRDMWHDZSA-N
InChi (Click to copy)
InChI=1S/C47H72O11/c1-2-38(48)34-35-43(53)32-23-31-42(52)30-22-29-41(51)28-20-15-14-19-27-40(50)26-18-12-9-11-17-25-39(49)24-16-10-7-5-3-4-6-8-13-21-33-44(54)47(58)45(55)36-37-46(56)57/h1,17,25,34-35,38-39,41-45,47-49,51-55,58H,3-16,18-19,21,23-24,26-27,30-33H2,(H,56,57)/b25-17+,35-34+
SMILES (Click to copy)
C(C#CC(O)C(O)C(O)CCCCCCCCCCCCC(O)/C=C/CCCCCC(=O)CCCCC#CC(O)C#CCC(O)CCCC(O)/C=C/C(O)C#C)(=O)O
Other Databases
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
14th Nov 2020
Updated at
14th Nov 2020