[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-nonanoyloxypropyl] pentatriacontanoate
PubChem CID
164418871
Structure
Molecular Formula
Synonyms
TG 9:0_22:2_35:0
Molecular Weight
1055.8 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2022-07-15
- Modify:2025-01-04
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible
[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-nonanoyloxypropyl] pentatriacontanoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C69H130O6/c1-4-7-10-13-16-18-20-22-24-26-28-29-30-31-32-33-34-35-36-37-38-39-40-42-43-45-47-49-51-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-15-12-9-6-3)75-69(72)63-60-57-54-52-50-48-46-44-41-27-25-23-21-19-17-14-11-8-5-2/h17,19,23,25,66H,4-16,18,20-22,24,26-65H2,1-3H3/b19-17-,25-23-
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
SJDCACVYFXPQDO-BRBBRKRXSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C69H130O6
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
1055.8 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
30.1
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
66
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
1054.98674186 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
1054.98674186 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
78.9 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
75
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 3.4.8.18 (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
2
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
1077.97596
Ionization Mode
positive
Retention Time
17.59
Top 5 Peaks
1077.976 100
741.6739 20.02
919.8459 20.02
555.4393 20.02
MoNA ID
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+NH4]+
Precursor m/z
1073.02057
Ionization Mode
positive
Retention Time
17.59
Top 5 Peaks
897.8634 100
719.6914 100
533.4568 100
1073.021 10.01
1055.994 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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