Structure Database (LMSD)
Common Name
Petroformynic acid C
Systematic Name
34S,45S-dihydroxy-heptatetraconta-20Z,26Z,30E,43E-tetraen-2,32,35,46-tetraynoic acid
Synonyms
LM ID
LMFA01031201
Formula
Exact Mass
Calculate m/z
698.52741
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of Petroformynic acid C
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)
BQLNMCQNOASKKE-SZBZILBQSA-N
InChi (Click to copy)
InChI=1S/C47H70O4/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/h1,7,9,19,21,30,34,37,41,45-46,48-49H,3-6,8,10-18,20,22-29,31-33,35-36H2,(H,50,51)/b9-7-,21-19-,34-30+,41-37+/t45-,46-/m1/s1
SMILES (Click to copy)
C(C#CCCCCCCCCCCCCCCCC/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
31
Van der Waals Molecular Volume
822.50
Topological Polar Surface Area
77.76
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
12.16
Molar Refractivity
218.67
Admin
Created at
27th Oct 2020
Updated at
28th Oct 2020