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[3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]-2-[(Z)-hexadec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

PubChem CID
164485670
Structure
[3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]-2-[(Z)-hexadec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate_small.png
Molecular Formula
Synonyms
TG O-22:4_16:1_20:5
Molecular Weight
913.4 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2022-07-15
  • Modify:
    2024-12-21

1 Structures

1.1 2D Structure

Chemical Structure Depiction
[3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]-2-[(Z)-hexadec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.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

[3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]-2-[(Z)-hexadec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C61H100O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-33-35-38-41-44-47-50-53-56-64-57-59(66-61(63)55-52-49-46-43-40-36-24-21-18-15-12-9-6-3)58-65-60(62)54-51-48-45-42-39-37-34-32-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-21,24-28,30-31,34,37,42,45,59H,4-6,9,12-15,18,22-23,29,32-33,35-36,38-41,43-44,46-58H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,24-21-,27-25-,28-26-,31-30-,37-34-,45-42-
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

YDEPCSCMIBKWRJ-PGUHXRPTSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CCCCCC/C=C\CCCCCCCC(=O)OC(COCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Computed by OEChem 2.3.0 (PubChem release 2024.11.20)

2.2 Molecular Formula

C61H100O5
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
913.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
20.1
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
50
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
912.75707629 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
912.75707629 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
61.8Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
66
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1350
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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
10
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
935.7463
Ionization Mode
positive
Retention Time
14.66
Top 5 Peaks

935.7463 100

681.5224 20.02

633.5224 20.02

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2 of 2
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+NH4]+
Precursor m/z
930.7909
Ionization Mode
positive
Retention Time
14.66
Top 5 Peaks

611.5399 100

659.5399 100

595.4723 30.03

913.7643 1

930.7909 1

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6 Information Sources

CONTENTS