[3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] docosanoate
PubChem CID
138274318
Structure
Molecular Formula
Molecular Weight
937.5 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
[3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] docosanoate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C61H108O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h9,12,15,17-18,20-21,24,26,28,58H,4-8,10-11,13-14,16,19,22-23,25,27,29-57H2,1-3H3/b12-9-,18-15-,20-17-,24-21-,28-26-
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
URFNQLUNUNMAAK-DQAHEYDASA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C=C/C=C\CC)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C61H108O6
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
937.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
23.9
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
55
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
936.81459116 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
936.81459116 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
67
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1210
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
5
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
959.80436
Instrument
SCIEX 5600
Instrument Type
in-silico QTOF
Ionization Mode
positive
Collision Energy
45 V
Retention Time
11.52
Top 5 Peaks
959.8044 100
709.6112 20.02
619.4705 20.02
651.533 20.02
MoNA ID
MS Category
In-Silico
MS Type
Other
MS Level
MS2
Precursor Type
[M+NH4]+
Precursor m/z
954.84896
Instrument
SCIEX 5600
Instrument Type
in-silico QTOF
Ionization Mode
positive
Collision Energy
45 V
Retention Time
11.52
Top 5 Peaks
597.4885 100
687.6293 100
629.551 100
954.8489 10.01
937.8462 5.01
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Same Connectivity Count
Same Parent, Connectivity Count
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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