Structure Database (LMSD)
Common Name
Aztequynol A
Systematic Name
29R-hydroxy-18-methylhentriaconta-4Z,27E-dien-2,30-diynoic acid
Synonyms
3D model of Aztequynol A
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
unclassified Petrosia
(#2627599)
Demospongiae
(#6042)
Aztequynol A, the first clearly defined, C-branched polyacetylene and the analogue Aztequynol B. Isolation from the tropical marine sponge Petrosia sp.,
Tetrahedron Letts, 1998
Tetrahedron Letts, 1998
String Representations
InChiKey (Click to copy)
MEHQYPWPRGDEDF-NLJCWGOESA-N
InChi (Click to copy)
InChI=1S/C32H52O3/c1-3-31(33)28-24-20-16-13-12-15-19-23-27-30(2)26-22-18-14-10-8-6-4-5-7-9-11-17-21-25-29-32(34)35/h1,17,21,24,28,30-31,33H,4-16,18-20,22-23,26-27H2,2H3,(H,34,35)/b21-17-,28-24+/t30?,31-/m0/s1
SMILES (Click to copy)
C(C#C/C=C\CCCCCCCCCCCCC(C)CCCCCCCC/C=C/[C@@H](O)C#C)(=O)O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
35
Rings
Aromatic Rings
Rotatable Bonds
23
Van der Waals Molecular Volume
570.05
Topological Polar Surface Area
57.53
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
8.91
Molar Refractivity
150.55
Admin
Created at
6th Jul 2021
Updated at
6th Jul 2021