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2-[2-[(19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-19,22,25,28,31,34,37-heptaenoyl]oxy-3-[(20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate

PubChem CID
164445155
Structure
2-[2-[(19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-19,22,25,28,31,34,37-heptaenoyl]oxy-3-[(20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate_small.png
Molecular Formula
Synonyms
DGCC 34:3_40:7
Molecular Weight
1297.0 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Parent Compound
Dates
  • Create:
    2022-07-15
  • Modify:
    2024-12-21

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-[2-[(19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-19,22,25,28,31,34,37-heptaenoyl]oxy-3-[(20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate.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-[2-[(19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-19,22,25,28,31,34,37-heptaenoyl]oxy-3-[(20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C84H145NO8/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-39-40-41-42-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-82(87)93-80(79-92-84(83(88)89)90-77-76-85(3,4)5)78-91-81(86)74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,19-22,25-28,31-34,38-39,41-42,80,84H,6-7,9,11-13,15,17-18,23-24,29-30,35-37,40,43-79H2,1-5H3/b10-8-,16-14-,21-19-,22-20-,27-25-,28-26-,33-31-,34-32-,39-38-,42-41-
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

VCJOLACXONVNCY-VPLWBUSCSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCC(=O)OCC(COC(C(=O)[O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C84H145NO8
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
1297.0 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
30.3
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
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
72
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
1296.09702058 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
1296.09702058 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
111Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
93
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1940
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
2
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

MS Category
In-Silico
MS Type
Other
Precursor Type
[M+H]+
Precursor m/z
1297.1043
Ionization Mode
positive
Retention Time
16.09
Top 5 Peaks

1297.104 100

104.107 20.02

132.1019 10.01

736.6089 5.01

812.6402 5.01

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6 Information Sources

CONTENTS