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[(E)-2-[[(6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-6,9,12,15,18,21,24,27,30,33,36,39-dodecaenoyl]amino]-3-hydroxynon-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

PubChem CID
164437563
Structure
[(E)-2-[[(6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-6,9,12,15,18,21,24,27,30,33,36,39-dodecaenoyl]amino]-3-hydroxynon-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate_small.png
Molecular Formula
Synonyms
  • SM 51:13;2O
  • SM 9:1;2O/42:12
Molecular Weight
917.3 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Parent Compound
Dates
  • Create:
    2022-07-15
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
[(E)-2-[[(6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-6,9,12,15,18,21,24,27,30,33,36,39-dodecaenoyl]amino]-3-hydroxynon-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.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

[(E)-2-[[(6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-6,9,12,15,18,21,24,27,30,33,36,39-dodecaenoyl]amino]-3-hydroxynon-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C56H89N2O6P/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-48-50-56(60)57-54(55(59)49-47-11-9-7-2)53-64-65(61,62)63-52-51-58(3,4)5/h8,10,13-14,16-17,19-20,22-23,25-26,28-29,31-32,34-35,37-38,40-41,43-44,47,49,54-55,59H,6-7,9,11-12,15,18,21,24,27,30,33,36,39,42,45-46,48,50-53H2,1-5H3,(H-,57,60,61,62)/b10-8-,14-13-,17-16-,20-19-,23-22-,26-25-,29-28-,32-31-,35-34-,38-37-,41-40-,44-43-,49-47+
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

UNLJDYNVAOPGMF-KYELOHFXSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCCC/C=C/C(C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)O
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C56H89N2O6P
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
917.3 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
13
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
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
41
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
916.64582556 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
916.64582556 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
108Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
65
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1590
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
13
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
917.6531
Ionization Mode
positive
Retention Time
9.95
Top 5 Peaks

184.0733 100

917.6531 20.02

899.6425 1

138.1277 0.50

Thumbnail
Thumbnail
2 of 3
View All
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+Na]+
Precursor m/z
939.63505
Ionization Mode
positive
Retention Time
9.95
Top 5 Peaks

756.569 100

939.6351 100

880.5615 80.08

716.5759 20.02

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6 Information Sources

CONTENTS