Diarachidoylphosphatidylcholine, dl-
PubChem CID
10169785
Structure
Molecular Formula
Synonyms
- Diarachidoyl phosphatidylcholine
- UNII-K961I0DR2O
- Diarachidoylphosphatidylcholine, dl-
- 1,2-Diarachidoyl-phosphatidylcholine
- K961I0DR2O
Molecular Weight
846.3 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Parent Compound
Dates
- Create:2006-10-25
- Modify:2025-01-18
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible
2,3-di(icosanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C48H96NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h46H,6-45H2,1-5H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
YKIOPDIXYAUOFN-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C48H96NO8P
Computed by PubChem 2.2 (PubChem release 2021.10.14)
71259-34-2
- Diarachidoyl phosphatidylcholine
- UNII-K961I0DR2O
- Diarachidoylphosphatidylcholine, dl-
- 1,2-Diarachidoyl-phosphatidylcholine
- K961I0DR2O
- 1,2-Diarachidoyl-dl-phosphatidylcholine
- 1,2-Diarachidoyl-phosphatidylcholine, (+/-)
- 71259-34-2
- 3,5,9-Trioxa-4-phosphanonacosan-1-aminium, 4-hydroxy-N,N,N-trimethyl-10-oxo-7-((1-oxoeicosyl)oxy)-, inner salt, 4-oxide
- DL-diarachidoylphosphatidylcholine
- PD047042
- D-1422
- 1,2-DIARACHIDOYL-PHOSPHATIDYLCHOLINE, (+/-)-
- Q27282120
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
846.3 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
17.8
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
48
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
845.68735602 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
845.68735602 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
111 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
58
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
950
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
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 2021.10.14)
MoNA ID
MS Category
In-Silico
MS Type
Other
MS Level
MS2
Precursor Type
[M+H]+
Precursor m/z
846.69518
Instrument
SCIEX 5600
Instrument Type
in-silico QTOF
Ionization Mode
positive
Collision Energy
45 V
Retention Time
7.92
Top 5 Peaks
184.0733 100
846.6952 30.03
534.3925 5.01
552.4031 5.01
MoNA ID
MS Category
In-Silico
MS Type
Other
MS Level
MS2
Precursor Type
[M+FA-H]-
Precursor m/z
890.68501
Instrument
SCIEX 5600
Instrument Type
in-silico QTOF
Ionization Mode
negative
Collision Energy
45 V
Retention Time
7.92
Top 5 Peaks
830.6639 100
311.2948 60.06
890.685 20.02
224.0693 10.01
518.3613 5.01
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Same Connectivity Count
Same Parent, Connectivity Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- ChemIDplusDiarachidoylphosphatidylcholine, dl-https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0071259342ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linkingDIARACHIDOYLPHOSPHATIDYLCHOLINE, DL-https://gsrs.ncats.nih.gov/ginas/app/beta/substances/K961I0DR2O
- 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
- WikidataDL-diarachidoylphosphatidylcholinehttps://www.wikidata.org/wiki/Q27282120
- PubChem
CONTENTS