[1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-undecanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
PubChem CID
164309082
Structure
Molecular Formula
Synonyms
TG 11:0_18:3_18:4
Molecular Weight
779.2 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2022-07-15
- Modify:2024-12-14
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible
[1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-undecanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C50H82O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-18-15-12-9-6-3)56-50(53)44-41-38-35-32-30-28-26-24-22-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,23-26,29,31,47H,4-6,9,12-15,18,21-22,27-28,30,32-46H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,25-23-,26-24-,31-29-
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
KCEIXYODTNTOIY-CUBOVANYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCCCCCCCCCC(=O)OCC(COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)
C50H82O6
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
779.2 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
16.1
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
42
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
778.61114033 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
778.61114033 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
56
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1120
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
7
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
801.60036
Ionization Mode
positive
Retention Time
13.15
Top 5 Peaks
801.6003 100
525.3921 20.02
615.439 20.02
523.3765 20.02
MoNA ID
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+NH4]+
Precursor m/z
796.64497
Ionization Mode
positive
Retention Time
13.15
Top 5 Peaks
593.4565 100
501.394 100
503.4096 100
796.645 10.01
779.6184 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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