Structure Database (LMSD)
Common Name
Petroformynic acid B
Systematic Name
34S,45S-dihydroxy-heptatetraconta-4Z,20Z,26Z,30E,43E-pentaen-2,32,35,46-tetraynoic acid
Synonyms
LM ID
LMFA01031200
Formula
Exact Mass
Calculate m/z
696.51176
Sum Composition
Status
Curated
3D model of Petroformynic acid B
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 Petrosia
(#2627599)
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)
BZLCFINUEDERAD-JCPHLTBWSA-N
InChi (Click to copy)
InChI=1S/C47H68O4/c1-2-45(48)41-37-33-29-27-28-31-35-39-43-46(49)42-38-34-30-25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-32-36-40-44-47(50)51/h1,7,9,19,21,30,32,34,36-37,41,45-46,48-49H,3-6,8,10-18,20,22-29,31,33,35H2,(H,50,51)/b9-7-,21-19-,34-30+,36-32-,41-37+/t45-,46-/m1/s1
SMILES (Click to copy)
C(C#C/C=C\CCCCCCCCCCCCCC/C=C\CCCC/C=C\CC/C=C/C#C[C@@H](O)C#CCCCCCC/C=C/[C@H](O)C#C)(=O)O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
51
Rings
0
Aromatic Rings
0
Rotatable Bonds
30
Van der Waals Molecular Volume
819.86
Topological Polar Surface Area
77.76
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
11.93
Molar Refractivity
218.58
Admin
Created at
27th Oct 2020
Updated at
28th Oct 2020