Structure Database (LMSD)

Common Name
Aztequynol A
Systematic Name
29R-hydroxy-18-methylhentriaconta-4Z,27E-dien-2,30-diynoic acid
Synonyms
LM ID
LMFA01031252
Formula
Exact Mass
Calculate m/z
484.391645
Sum Composition
Status
Active

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

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