2-Stearoylphosphatidylcholine
PubChem CID
10208382
Structure
Molecular Formula
Synonyms
- 2-Stearoylphosphatidylcholine
- 3476-44-6
- Phosphatidylcholine lyso 18:0
- DTXSID901307076
- PD165917
Molecular Weight
523.7 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Parent Compound
Dates
- Create:2006-10-25
- Modify:2025-01-18
Chemical Structure Depiction
Conformer generation is disallowed since too flexible
(3-hydroxy-2-octadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
IQGPMZRCLCCXAG-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CCCCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C26H54NO7P
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
523.7 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
6.6
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
7
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
26
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
523.36379006 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
523.36379006 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
105 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
35
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
546
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
0
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 2019.01.04)
Accession ID
Authors
Taguchi R, Graduate School of Medicine, The University of Tokyo
Instrument
LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific
Instrument Type
LC-ESI-ITFT
MS Level
MS2
Ionization Mode
NEGATIVE
Ionization
ESI
Collision Energy
30%
Column Name
Develosil C30, Nomura Chemical
Retention Time
3.84 min (in paper: 3.8 min)
Precursor m/z
582.38
Precursor Adduct
[M+CH3COO]-
Top 5 Peaks
508.1 999
523.14 2
508.76 2
283.16 2
418.92 1
License
CC BY-NC-SA
Reference
Taguchi, R.; Ishikawa, M. Precise and Global Identification of Phospholipid Molecular Species by an Orbitrap Mass Spectrometer and Automated Search Engine Lipid Search. Journal of Chromatography A 2010, 1217 (25), 4229-39. DOI:10.1016/j.chroma.2010.04.034
Accession ID
Authors
Taguchi R, Graduate School of Medicine, The University of Tokyo
Instrument
LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific
Instrument Type
LC-ESI-ITFT
MS Level
MS2
Ionization Mode
NEGATIVE
Ionization
ESI
Collision Energy
30%
Column Name
Develosil C30, Nomura Chemical
Retention Time
3.88 min (in paper: 3.8 min)
Precursor m/z
582.38
Precursor Adduct
[M+CH3COO]-
Top 5 Peaks
508.06 999
523.11 5
283.25 4
508.78 3
481.72 2
License
CC BY-NC-SA
Reference
Taguchi, R.; Ishikawa, M. Precise and Global Identification of Phospholipid Molecular Species by an Orbitrap Mass Spectrometer and Automated Search Engine Lipid Search. Journal of Chromatography A 2010, 1217 (25), 4229-39. DOI:10.1016/j.chroma.2010.04.034
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Isotope Count
Same Parent, Connectivity Count
Same Parent, Isotope Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=IQGPMZRCLCCXAG-UHFFFAOYSA-N
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/2-Stearoylphosphatidylcholinehttps://commonchemistry.cas.org/detail?cas_rn=3476-44-6
- EPA DSSTox2-Stearoylphosphatidylcholinehttps://comptox.epa.gov/dashboard/DTXSID901307076CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- MassBank EuropePhosphatidylcholine lyso 18:0https://massbank.eu/MassBank/Result.jsp?inchikey=IQGPMZRCLCCXAG-UHFFFAOYSA-N
- 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
- PATENTSCOPE (WIPO)SID 393027688https://pubchem.ncbi.nlm.nih.gov/substance/393027688
CONTENTS