[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-tridecanoyloxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate
PubChem CID
138252182
Structure
Molecular Formula
Molecular Weight
875.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2019-05-10
- Modify:2025-01-04
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible
[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-tridecanoyloxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C57H94O6/c1-4-7-10-13-16-19-22-24-26-28-30-31-33-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-34-32-29-27-25-23-20-17-14-11-8-5-2/h8,11,17,20,22,24-28,30-32,34,39,42,54H,4-7,9-10,12-16,18-19,21,23,29,33,35-38,40-41,43-53H2,1-3H3/b11-8-,20-17-,24-22-,27-25-,28-26-,31-30-,34-32-,42-39-
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
RHLDUUNJUDAKMA-YDROWFMPSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C=C/C=C\CCCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C57H94O6
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
875.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
19.7
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
48
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
874.70504071 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
874.70504071 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
78.9 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
63
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1280
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
8
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.04.19)
MoNA ID
MS Category
In-Silico
MS Type
Other
MS Level
MS2
Precursor Type
[M+Na]+
Precursor m/z
897.69481
Instrument
SCIEX 5600
Instrument Type
in-silico QTOF
Ionization Mode
positive
Collision Energy
45 V
Retention Time
9.19
Top 5 Peaks
897.6948 100
577.4235 20.02
595.4704 20.02
683.5016 20.02
MoNA ID
MS Category
In-Silico
MS Type
Other
MS Level
MS2
Precursor Type
[M+NH4]+
Precursor m/z
892.73941
Instrument
SCIEX 5600
Instrument Type
in-silico QTOF
Ionization Mode
positive
Collision Energy
45 V
Retention Time
9.19
Top 5 Peaks
573.4884 100
661.5197 100
555.4415 100
892.7394 10.01
875.7367 5.01
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- MassBank of North America (MoNA)LICENSEThe content of the MoNA database is licensed under CC BY 4.0.https://mona.fiehnlab.ucdavis.edu/documentation/license
- PubChem
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