[(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
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
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible
[(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)
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)
UNLJDYNVAOPGMF-KYELOHFXSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
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)
C56H89N2O6P
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Property Value
Reference
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)
MoNA ID
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
MoNA ID
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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Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- MassBank of North America (MoNA)LICENSEThe content of the MoNA database is licensed under CC BY 4.0.https://mona.fiehnlab.ucdavis.edu/documentation/license
- PubChem
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