[2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxypropyl] (Z)-docos-11-enoate
PubChem CID
138161838
Structure
Molecular Formula
Molecular Weight
989.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2019-05-10
- Modify:2024-12-21
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible
[2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxypropyl] (Z)-docos-11-enoate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C65H112O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-36-30-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-34-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,23,26-27,29-34,38,62H,4-8,10-11,13-17,19-20,22,24-25,28,35-37,39-61H2,1-3H3/b12-9-,21-18-,26-23-,30-27-,32-29-,33-31-,38-34-
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
GMWPHQNJSVNOCI-NOEVUNNOSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CCCCCCCCCC/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C=C/C=C\CCCCCCC
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C65H112O6
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
989.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
24.5
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
57
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
988.84589129 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
988.84589129 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
78.9Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
71
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1370
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
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 2019.04.19)
MoNA ID
MS Category
In-Silico
MS Type
Other
MS Level
MS2
Precursor Type
[M+Na]+
Precursor m/z
1011.83566
Instrument
SCIEX 5600
Instrument Type
in-silico QTOF
Ionization Mode
positive
Collision Energy
45 V
Retention Time
11.88
Top 5 Peaks
1011.836 100
691.5643 20.02
673.5174 20.02
719.5956 20.02
MoNA ID
MS Category
In-Silico
MS Type
Other
MS Level
MS2
Precursor Type
[M+NH4]+
Precursor m/z
1006.88026
Instrument
SCIEX 5600
Instrument Type
in-silico QTOF
Ionization Mode
positive
Collision Energy
45 V
Retention Time
11.88
Top 5 Peaks
651.5354 100
697.6136 100
669.5823 100
1006.88 10.01
989.8775 5.01
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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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