[3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-9,12,15,18,21,24,27-heptaenoate
PubChem CID
165244921
Structure
Molecular Formula
Synonyms
TG 20:2_20:3_30:7
Molecular Weight
1091.7 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2022-10-10
- Modify:2025-01-11
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible
[3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-9,12,15,18,21,24,27-heptaenoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C73H118O6/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-35-36-37-38-39-40-43-45-48-51-54-57-60-63-66-72(75)78-69-70(79-73(76)67-64-61-58-55-52-49-46-42-30-27-24-21-18-15-12-9-6-3)68-77-71(74)65-62-59-56-53-50-47-44-41-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16-21,25-30,32-33,35-36,38-39,43,45,70H,4-6,8,11,13-15,22-24,31,34,37,40-42,44,46-69H2,1-3H3/b10-7-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,33-32-,36-35-,39-38-,45-43-
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
KVFFCYROLAIDGS-CXXAAOSXSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCC/C=C\C/C=C\C/C=C\CC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C73H118O6
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
1091.7 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
24.9
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
60
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
1090.89284148 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
1090.89284148 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
79
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1730
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
12
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
1113.88206
Ionization Mode
positive
Retention Time
15.26
Top 5 Peaks
1113.882 100
805.6113 20.02
675.533 20.02
807.6269 20.02
MoNA ID
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+NH4]+
Precursor m/z
1108.92667
Ionization Mode
positive
Retention Time
15.26
Top 5 Peaks
785.6444 100
783.6288 100
653.5505 100
1108.927 10.01
1091.9 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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