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
C32H52O3
Exact Mass
Calculate m/z
484.391645
Sum Composition
FA 32:6;O
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroperoxy fatty acids [FA0104]
Branched fatty acids [FA0102]

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
10576858

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