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(4E,8E)-3-hydroxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]trideca-4,8-diene-1-sulfonic acid

PubChem CID
164223673
Structure
(4E,8E)-3-hydroxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]trideca-4,8-diene-1-sulfonic acid_small.png
Molecular Formula
Synonyms
SL 13:2;O/18:3
Molecular Weight
551.8 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
(4E,8E)-3-hydroxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]trideca-4,8-diene-1-sulfonic acid.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

(4E,8E)-3-hydroxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]trideca-4,8-diene-1-sulfonic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C31H53NO5S/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-31(34)32-29(28-38(35,36)37)30(33)26-24-22-20-12-10-8-6-4-2/h5,7,10-13,15-16,24,26,29-30,33H,3-4,6,8-9,14,17-23,25,27-28H2,1-2H3,(H,32,34)(H,35,36,37)/b7-5-,12-10+,13-11-,16-15-,26-24+
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

COPINDHTDYKAJF-COUFKWSVSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCCC/C=C/CC/C=C/C(C(CS(=O)(=O)O)NC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C31H53NO5S
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
551.8 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
7.6
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
24
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
551.36444496 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
551.36444496 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
112 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
38
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
822
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
5
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 3
View All
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+H]+
Precursor m/z
552.37172
Ionization Mode
positive
Retention Time
6.56
Top 5 Peaks

274.1471 100

370.241 50.05

292.1577 50.05

388.2516 20.02

124.0063 20.02

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2 of 3
View All
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+NH4]+
Precursor m/z
569.39827
Ionization Mode
positive
Retention Time
6.56
Top 5 Peaks

274.1471 100

370.241 50.05

292.1577 50.05

388.2516 20.02

124.0063 20.02

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6 Information Sources

CONTENTS