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[3-decanoyloxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-14,17,20,23,26,29-hexaenoate

PubChem CID
164200476
Structure
[3-decanoyloxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-14,17,20,23,26,29-hexaenoate_small.png
Molecular Formula
Synonyms
TG 10:0_19:2_32:6
Molecular Weight
973.5 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2022-07-15
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
[3-decanoyloxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-14,17,20,23,26,29-hexaenoate.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-decanoyloxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-14,17,20,23,26,29-hexaenoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C64H108O6/c1-4-7-10-13-16-18-20-22-24-26-27-28-29-30-31-32-33-34-35-36-37-38-40-41-43-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-15-12-9-6-3)70-64(67)58-55-52-49-46-44-42-39-25-23-21-19-17-14-11-8-5-2/h7,10,16,18-19,21-22,24-25,27-28,30-31,33-34,39,61H,4-6,8-9,11-15,17,20,23,26,29,32,35-38,40-60H2,1-3H3/b10-7-,18-16-,21-19-,24-22-,28-27-,31-30-,34-33-,39-25-
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

AVPFIKFIKDVLOU-KDSIHERBSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCCC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C64H108O6
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
973.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
23
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
55
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
972.81459116 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
972.81459116 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
70
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1400
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
8
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
995.80381
Ionization Mode
positive
Retention Time
14.5
Top 5 Peaks

995.8038 100

701.5486 20.02

823.6581 20.02

527.4079 20.02

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2 of 2
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+NH4]+
Precursor m/z
990.84842
Ionization Mode
positive
Retention Time
14.5
Top 5 Peaks

679.5662 100

505.4254 100

801.6757 100

990.8484 10.01

973.8219 5.01

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6 Information Sources

CONTENTS