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[(4E,8E,12E)-3-hydroxy-2-[[(9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-9,12,15,18,21,24,27-heptaenoyl]amino]docosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate

PubChem CID
164419527
Structure
[(4E,8E,12E)-3-hydroxy-2-[[(9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-9,12,15,18,21,24,27-heptaenoyl]amino]docosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate_small.png
Molecular Formula
Synonyms
SM 22:3;2O/30:7
Molecular Weight
937.4 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
[(4E,8E,12E)-3-hydroxy-2-[[(9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-9,12,15,18,21,24,27-heptaenoyl]amino]docosa-4,8,12-trienyl] 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

[(4E,8E,12E)-3-hydroxy-2-[[(9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-9,12,15,18,21,24,27-heptaenoyl]amino]docosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C57H97N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-47-49-51-57(61)58-55(54-65-66(62,63)64-53-52-59(3,4)5)56(60)50-48-46-44-42-40-38-36-34-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22-23,25-26,28-29,31-32,34-35,37,40,42,48,50,55-56,60H,6-7,9,11-13,15,17-19,21,24,27,30,33,36,38-39,41,43-47,49,51-54H2,1-5H3,(H-,58,61,62,63)/b10-8-,16-14-,22-20-,26-25-,29-28-,32-31-,34-23+,37-35-,42-40+,50-48+
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

SKJWRYCRLDVJNV-DMEOFIGISA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCCCCCCCC/C=C/CC/C=C/CC/C=C/C(C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCC/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

C57H97N2O6P
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
937.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
15.1
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
45
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
936.70842582 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
936.70842582 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
66
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1470
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

1 of 3
View All
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+H]+
Precursor m/z
937.7157
Ionization Mode
positive
Retention Time
11.57
Top 5 Peaks

184.0733 100

937.7157 20.02

919.7051 1

316.2999 0.50

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2 of 3
View All
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+HCOO]-
Precursor m/z
981.70664
Ionization Mode
negative
Retention Time
11.57
Top 5 Peaks

921.6849 100

168.0431 20.02

981.7067 10.01

78.95905 5.01

501.3459 1

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6 Information Sources

CONTENTS