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[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-octanoyloxypropyl] (10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-10,13,16,19,22,25,28,31-octaenoate

PubChem CID
164376545
Structure
[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-octanoyloxypropyl] (10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-10,13,16,19,22,25,28,31-octaenoate_small.png
Molecular Formula
Synonyms
TG 8:0_16:4_34:8
Molecular Weight
923.4 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2022-07-15
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-octanoyloxypropyl] (10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-10,13,16,19,22,25,28,31-octaenoate.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-octanoyloxypropyl] (10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-10,13,16,19,22,25,28,31-octaenoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C61H94O6/c1-4-7-10-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-41-43-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-12-9-6-3)67-61(64)55-52-49-46-44-42-39-20-18-16-14-11-8-5-2/h7-8,10-11,15-18,21-22,24-25,27-28,30-31,33-34,36-37,39,42,46,49,58H,4-6,9,12-14,19-20,23,26,29,32,35,38,40-41,43-45,47-48,50-57H2,1-3H3/b10-7-,11-8-,17-15-,18-16-,22-21-,25-24-,28-27-,31-30-,34-33-,37-36-,42-39-,49-46-
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

PEGBMPXQHYKRBM-OSRVZRLQSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\CC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C61H94O6
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
923.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
18.8
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
48
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
922.70504071 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
922.70504071 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
67
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1530
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)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 Other MS

1 of 2
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+Na]+
Precursor m/z
945.69426
Ionization Mode
positive
Retention Time
13.28
Top 5 Peaks

945.6943 100

801.5798 20.02

453.2983 20.02

697.5173 20.02

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2 of 2
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+NH4]+
Precursor m/z
940.73887
Ionization Mode
positive
Retention Time
13.28
Top 5 Peaks

431.3158 100

675.5348 100

779.5974 100

940.7389 10.01

923.7123 5.01

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6 Information Sources

CONTENTS