[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-nonanoyloxypropyl] tetratriacontanoate
PubChem CID
164353917
Structure
Molecular Formula
Synonyms
TG 9:0_21:2_34:0
Molecular Weight
1027.7 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-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-nonanoyloxypropyl] tetratriacontanoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C67H126O6/c1-4-7-10-13-16-18-20-22-24-26-28-29-30-31-32-33-34-35-36-37-38-39-40-42-43-45-47-49-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-15-12-9-6-3)73-67(70)61-58-55-52-50-48-46-44-41-27-25-23-21-19-17-14-11-8-5-2/h19,21,25,27,64H,4-18,20,22-24,26,28-63H2,1-3H3/b21-19-,27-25-
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
NMEMRDKOAJVCCL-YNYOFIIJSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCCC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C67H126O6
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
1027.7 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
29
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
64
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
1026.95544173 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
1026.95544173 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
73
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1180
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
1049.94466
Ionization Mode
positive
Retention Time
17.27
Top 5 Peaks
1049.945 100
727.6582 20.02
891.8146 20.02
541.4236 20.02
MoNA ID
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+NH4]+
Precursor m/z
1044.98927
Ionization Mode
positive
Retention Time
17.27
Top 5 Peaks
705.6757 100
519.4411 100
869.8321 100
1044.989 10.01
1027.963 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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