1,2-Dipalmitoyl-rac-glycero-3-phospho-L-serine
PubChem CID
181664
Structure
Molecular Formula
Synonyms
- 1,2-Dipalmitoyl-rac-glycero-3-phospho-L-serine
- 1,2-Dipalmitoylphosphatidylserine
- DL-Dipalmitoylphosphatidylserine
- 40290-43-5
- Rac-1 2-dipalmitoylglycero-3-phospho-
Molecular Weight
736.0 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-08-09
- Modify:2025-01-18
See also: Dipalmitoylphosphatidylserine (annotation moved to).
Chemical Structure Depiction
Conformer generation is disallowed since too flexible
2-amino-3-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxypropanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C38H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35H,3-33,39H2,1-2H3,(H,42,43)(H,44,45)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
KLFKZIQAIPDJCW-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCCCCCC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C38H74NO10P
Computed by PubChem 2.2 (PubChem release 2021.10.14)
40290-43-5
3036-82-6
- 1,2-Dipalmitoyl-rac-glycero-3-phospho-L-serine
- 1,2-Dipalmitoylphosphatidylserine
- DL-Dipalmitoylphosphatidylserine
- 40290-43-5
- Rac-1 2-dipalmitoylglycero-3-phospho-
- SCHEMBL18970769
- KLFKZIQAIPDJCW-UHFFFAOYSA-N
- DTXSID201307601
- 1,2-Dipalmitoylglycerophosphoserine
- PD047048
- D-6069
- PS 16:0_16:0
- Serine, 2,3-bis((1-oxohexadecyl)oxy)propyl hydrogen phosphate (ester)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
736.0 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
9.9
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
11
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
40
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
735.50503455 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
735.50503455 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
172 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
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
875
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
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)
NIST Number
1118528
Instrument Type
IT/ion trap
Collision Energy
0
Spectrum Type
MS2
Precursor Type
[M-H]-
Precursor m/z
734.4978
Total Peaks
21
m/z Top Peak
647.3
m/z 2nd Highest
391.2
m/z 3rd Highest
255.3
Thumbnail
Accession ID
Authors
Kazutaka Ikeda, Hiroshi Tsugawa, Makoto Arita, RIKEN Center for Integrative Medical Sciences, Japan
Instrument
AB Sciex TripleTOF 5600+ system (Q-TOF) equipped with a DuoSpray ion source
Instrument Type
LC-ESI-QTOF
MS Level
MS2
Ionization Mode
NEGATIVE
Collision Energy
45V
Column Name
Acquity UPLC Peptide BEH C18 column (50*2.1 mm; 1.7 um; 130A)(Waters Co.,Milford, MA, USA)
Retention Time
8.56761
Precursor m/z
734.4984
Precursor Adduct
[M-H]-
Top 5 Peaks
255.231 999
391.227 371
647.466 361
647.436 180
734.504 157
License
CC BY
Accession ID
Authors
Kazutaka Ikeda, Hiroshi Tsugawa, Makoto Arita, RIKEN Center for Integrative Medical Sciences, Japan
Instrument
AB Sciex TripleTOF 5600+ system (Q-TOF) equipped with a DuoSpray ion source
Instrument Type
LC-ESI-QTOF
MS Level
MS2
Ionization Mode
NEGATIVE
Collision Energy
45V
Column Name
Acquity UPLC Peptide BEH C18 column (50*2.1 mm; 1.7 um; 130A)(Waters Co.,Milford, MA, USA)
Retention Time
8.56761
Precursor m/z
734.4984
Precursor Adduct
[M-H]-
Top 5 Peaks
255.231 999
391.227 371
647.466 361
647.436 180
734.504 157
License
CC BY
MoNA ID
MS Category
In-Silico
MS Type
Other
MS Level
MS2
Precursor Type
[M+H]+
Precursor m/z
736.51285
Instrument
SCIEX 5600
Instrument Type
in-silico QTOF
Ionization Mode
positive
Collision Energy
45 V
Retention Time
3.56
Top 5 Peaks
551.5039 100
736.5129 20.02
498.2833 1
480.2728 1
MoNA ID
MS Category
In-Silico
MS Type
Other
MS Level
MS2
Precursor Type
[M-H]-
Precursor m/z
734.49721
Instrument
SCIEX 5600
Instrument Type
in-silico QTOF
Ionization Mode
negative
Collision Energy
45 V
Retention Time
3.56
Top 5 Peaks
255.2323 100
647.4652 60.06
734.4972 50.05
391.2251 20.02
409.2357 20.02
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)
Dipalmitoylphosphatidylserine (annotation moved to)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=KLFKZIQAIPDJCW-UHFFFAOYSA-N
- ChemIDplusDL-Dipalmitoylphosphatidylserinehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0040290435ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSToxDipalmitoylphosphatidylserinehttps://comptox.epa.gov/dashboard/DTXSID201307601CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- Japan Chemical Substance Dictionary (Nikkaji)
- MassBank Europe
- 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
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-law1,2-Dipalmitoyl-rac-glycero-3-phospho-L-serinehttp://www.nist.gov/srd/nist1a.cfm
- PubChem
- PATENTSCOPE (WIPO)SID 391389006https://pubchem.ncbi.nlm.nih.gov/substance/391389006
CONTENTS