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Fahfa 16:2/26:1

PubChem CID
138121066
Structure
Fahfa 16:2/26:1_small.png
Molecular Formula
Synonyms
FAHFA 16:2/26:1
Molecular Weight
645.0 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2019-05-10
  • Modify:
    2024-12-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Fahfa 16:2/26:1.png

1.2 3D Status

Conformer generation is disallowed since too flexible

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(Z)-9-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyhexacos-15-enoic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C42H76O4/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-28-32-36-40(37-33-29-27-30-34-38-41(43)44)46-42(45)39-35-31-26-24-22-19-16-14-12-10-8-6-4-2/h8,10,14,16,20-21,40H,3-7,9,11-13,15,17-19,22-39H2,1-2H3,(H,43,44)/b10-8-,16-14-,21-20-
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

AQKLMOPLVYNNBE-XSMZTDTHSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CCCCCCCCCC/C=C\CCCCCC(CCCCCCCC(=O)O)OC(=O)CCCCCCC/C=C\C/C=C\CCC
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2 Molecular Formula

C42H76O4
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
645.0 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
16
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
37
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
644.57436090 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
644.57436090 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
63.6Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
46
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
738
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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
3
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 2019.04.19)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 Other MS

1 of 2
MS Category
In-Silico
MS Type
Other
MS Level
MS2
Precursor Type
[M-H]-
Precursor m/z
643.56708
Instrument
SCIEX 5600
Instrument Type
in-silico QTOF
Ionization Mode
negative
Collision Energy
45 V
Retention Time
7.97
Top 5 Peaks

251.2016 100

409.3687 15.02

391.3582 5.01

643.5671 5.01

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2 of 2
MS Category
In-Silico
MS Type
Other
Precursor Type
[M-H]-
Precursor m/z
643.56708
Ionization Mode
negative
Retention Time
12.33
Top 5 Peaks

251.2016 100

409.3687 15.02

391.3582 5.01

643.5671 5.01

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6 Information Sources

CONTENTS