Structure Database (LMSD)
Common Name
Nepheliosyne A
Systematic Name
21-oxo-4,6,22,31,34,37,42,45-octahydroxy-heptatetraconta-26Z,39E,43E-trien-2,32,35,46-tetraynoic acid
Synonyms
LM ID
LMFA01031202
Formula
Exact Mass
Calculate m/z
810.491815
Sum Composition
Status
Curated
3D model of Nepheliosyne A
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
unclassified Niphates
(#2606666)
Demospongiae
(#6042)
Cytotoxic C47-polyacetylene carboxylic acids from a marine sponge Pertrosia sp.,
J Nat Prod, 2007
J Nat Prod, 2007
Pubmed ID:
17985844
String Representations
InChiKey (Click to copy)
MCNDDHLCPJUEBD-VRAXCDOKSA-N
InChi (Click to copy)
InChI=1S/C47H70O11/c1-2-38(48)29-30-40(50)24-21-22-25-41(51)32-34-42(52)33-31-39(49)23-17-13-11-12-16-20-28-46(56)45(55)27-19-15-10-8-6-4-3-5-7-9-14-18-26-43(53)37-44(54)35-36-47(57)58/h1,11-12,21-22,29-30,38-44,46,48-54,56H,3-10,13-20,23-28,37H2,(H,57,58)/b12-11-,22-21+,30-29+
SMILES (Click to copy)
C(C#CC(O)CC(O)CCCCCCCCCCCCCCC(=O)C(O)CCC/C=C\CCCC(O)C#CC(O)C#CC(O)C/C=C/CC(O)/C=C/C(O)C#C)(=O)O
Calculated Physicochemical Properties
Heavy Atoms
58
Rings
0
Aromatic Rings
0
Rotatable Bonds
32
Van der Waals Molecular Volume
884.03
Topological Polar Surface Area
216.21
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
11
logP
7.10
Molar Refractivity
230.57
Admin
Created at
28th Oct 2020
Updated at
28th Oct 2020