[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypropyl] (10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoate
PubChem CID
165255331
Structure
Molecular Formula
Synonyms
TG 22:5_22:6_28:6
Molecular Weight
1109.7 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2022-10-10
- Modify:2024-12-21
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible
[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypropyl] (10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C75H112O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-36-37-38-39-42-44-47-50-53-56-59-62-65-68-74(77)80-71-72(81-75(78)69-66-63-60-57-54-51-48-45-41-33-30-27-24-21-18-15-12-9-6-3)70-79-73(76)67-64-61-58-55-52-49-46-43-40-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,34-35,37-38,40-45,49,51-52,54,60,63,72H,4-6,13-15,22-24,31-33,36,39,46-48,50,53,55-59,61-62,64-71H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,35-34-,38-37-,43-40-,44-42-,45-41-,52-49-,54-51-,63-60-
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
MKOQBGIDUAPQRC-HOHDDCGNSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)
C75H112O6
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
1109.7 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
22.7
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
57
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
1108.84589129 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
1108.84589129 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
78.9Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
81
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
2000
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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
17
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 2021.10.14)
MoNA ID
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+Na]+
Precursor m/z
1131.83511
Ionization Mode
positive
Retention Time
14.6
Top 5 Peaks
1131.835 100
803.5956 20.02
719.5018 20.02
801.58 20.02
MoNA ID
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+NH4]+
Precursor m/z
1126.87972
Ionization Mode
positive
Retention Time
14.6
Top 5 Peaks
697.5192 100
779.5975 100
781.6131 100
1126.88 10.01
1109.853 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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