(2-docosanoyloxy-3-undecanoyloxypropyl) (17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoate
PubChem CID
164313034
Structure
Molecular Formula
Synonyms
TG 11:0_22:0_32:5
Molecular Weight
1035.7 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2022-07-15
- Modify:2024-12-21
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible
(2-docosanoyloxy-3-undecanoyloxypropyl) (17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C68H122O6/c1-4-7-10-13-16-19-21-23-25-27-29-30-31-32-33-34-35-36-37-38-40-41-43-45-47-49-52-55-58-61-67(70)73-64-65(63-72-66(69)60-57-54-51-18-15-12-9-6-3)74-68(71)62-59-56-53-50-48-46-44-42-39-28-26-24-22-20-17-14-11-8-5-2/h7,10,16,19,23,25,29-30,32-33,65H,4-6,8-9,11-15,17-18,20-22,24,26-28,31,34-64H2,1-3H3/b10-7-,19-16-,25-23-,30-29-,33-32-
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
KKCMBVTYEODTFT-XFCBNATISA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC/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)
C68H122O6
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
1035.7 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
27.5
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
62
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
1034.92414161 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
1034.92414161 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
74
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1330
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
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 2021.10.14)
MoNA ID
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+Na]+
Precursor m/z
1057.91336
Ionization Mode
positive
Retention Time
16.37
Top 5 Peaks
1057.913 100
587.5018 20.02
717.58 20.02
871.752 20.02
MoNA ID
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+NH4]+
Precursor m/z
1052.95797
Ionization Mode
positive
Retention Time
16.37
Top 5 Peaks
565.5193 100
695.5975 100
849.7695 100
1052.958 10.01
1035.931 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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