2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID
5283588
Structure
Molecular Formula
Synonyms
- 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
- 85187-10-6
- SCHEMBL15235844
Molecular Weight
732.1 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2006-01-13
- Modify:2025-01-18
See also: Sphingomyelins (annotation moved to).
Chemical Structure Depiction
Conformer generation is disallowed since too flexible
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/p+1/b34-32+/t39-,40+/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
LKQLRGMMMAHREN-YJFXYUILSA-O
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C41H84N2O6P+
Computed by PubChem 2.2 (PubChem release 2021.10.14)
85187-10-6
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
732.1 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
13.4
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
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
38
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
731.60670040 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
731.60670040 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
105 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
50
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
1
Reference
Computed by PubChem
Property Name
Complexity
Property Value
834
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
2
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
1
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)
Beige solid; [Sigma-Aldrich MSDS]
Biological Agents -> Fatty Acids and Fats
MoNA ID
MS Category
Experimental
MS Type
LC-MS
MS Level
MS2
Precursor Type
[M+Na]+
Precursor m/z
753.589119928468
Instrument
Thermo Q-Exactive Plus
Instrument Type
LC-ESI-QFT
Ionization Mode
positive
Collision Energy
20.0 eV
Retention Time
14.78085
Top 5 Peaks
694.51462632 100
753.592491144 67.51
570.523000331 33.43
86.097240491 19.15
146.982700148 3.40
MoNA ID
MS Category
Experimental
MS Type
LC-MS
MS Level
MS2
Precursor Type
[M+Na]+
Precursor m/z
753.589204016474
Instrument
Thermo Q-Exactive Plus
Instrument Type
LC-ESI-QFT
Ionization Mode
positive
Collision Energy
20.0 eV
Retention Time
14.873064
Top 5 Peaks
694.514734803 100
753.592884713 67.60
570.522487152 30.78
86.0974757293 18.50
146.982052045 2.82
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 Stereo Count
Same Isotope Count
Same Parent, Connectivity Count
Same Parent, Stereo Count
Same Parent, Isotope Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Sphingomyelins (annotation moved to)
May cause irritation; [Sigma-Aldrich MSDS]
The Australian Inventory of Industrial Chemicals
Chemical: Sphingomyelins
Chemical Assessment
IMAP assessments - Sphingomyelins: Human health tier I assessment
- Australian Industrial Chemicals Introduction Scheme (AICIS)
- 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/Sphingomyelinshttps://commonchemistry.cas.org/detail?cas_rn=85187-10-6
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- Japan Chemical Substance Dictionary (Nikkaji)
- 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
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS