[3-hexadecanoyloxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate
PubChem CID
165194148
Structure
Molecular Formula
Synonyms
TG 16:0_18:3_28:4
Molecular Weight
989.6 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2022-10-10
- Modify:2024-12-21
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible
[3-hexadecanoyloxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C65H112O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-36-38-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-37-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-27,29-30,37,62H,4-6,9,12-15,18,21-24,28,31-36,38-61H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,27-25-,30-29-,37-26-
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CBTRWWGWQUCZDH-IBAVKGKMSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)
C65H112O6
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
989.6 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
24.2
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
57
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
988.84589129 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
988.84589129 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
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 3.4.8.18 (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
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 2021.10.14)
MoNA ID
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+Na]+
Precursor m/z
1011.83511
Ionization Mode
positive
Retention Time
15.28
Top 5 Peaks
1011.835 100
733.6112 20.02
755.5956 20.02
595.4705 20.02
MoNA ID
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+NH4]+
Precursor m/z
1006.87972
Ionization Mode
positive
Retention Time
15.28
Top 5 Peaks
573.488 100
733.6131 100
711.6287 100
1006.88 10.01
989.8531 5.01
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
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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