Structure Database (LMSD)

Common Name
(13E,15E,18Z,20Z)-1-Hydroxypentacosa-13,15,18,20-tetraen-11-yn-4-one 1-acetate
Systematic Name
[(13E,15E,18Z,20Z)-4-oxopentacosa-13,15,18,20-tetraen-11-ynyl] acetate
Synonyms
  • Acetic acid (13E,15E,18Z,20Z)-4-oxo-13,15,18,20-pentacosatetrene-11-ynyl ester
  • 4-oxo-13E,15E,18Z,20Z-pentacosatetraen-11-ynyl acetate
LM ID
LMFA07011194
Status
Active
Exact Mass
Calculate m/z
412.297745
Formula
Abbrev


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MDLMOL SDF CSV TSV
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Main

Classification

String Representations

InChiKey (Click to copy)
MQFYSKCKJUCJJZ-HYPSEFPRSA-N
InChi (Click to copy)
InChI=1S/C27H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-27(29)24-22-25-30-26(2)28/h6-9,11-14H,3-5,10,17-25H2,1-2H3/b7-6-,9-8-,12-11+,14-13+
SMILES (Click to copy)
O(C(=O)C)CCCC(=O)CCCCCCC#C/C=C/C=C/C/C=C\C=C/CCCC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
unclassified Crematogaster (#200581)
Insecta (#50557)
(13E,15E,18Z,20Z)-1-Hydroxypentacosa-13,15,18,20-tetraen-11-yn-4-one 1-acetate, from the venom of a Brazilian Crematogaster ant,
Tetrahedron Letts, 1998

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 30
Rings
Aromatic Rings
Rotatable Bonds 18
Van der Waals Molecular Volume 480.91
Topological Polar Surface Area 43.37
Hydrogen Bond Donors
Hydrogen Bond Acceptors 3
logP 7.33
Molar Refractivity 127.54

Admin

Created at
26th Apr 2022
Updated at
6th Jun 2022