[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] (Z)-heptadec-9-enoate
PubChem CID
138189737
Structure
Molecular Formula
Synonyms
PE O-18:1_17:1
Molecular Weight
716.0 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2019-05-10
- Modify:2025-01-04
Chemical Structure Depiction
Conformer generation is disallowed since too flexible
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] (Z)-heptadec-9-enoate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C40H78NO7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41)48-40(42)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h16-19,39H,3-15,20-38,41H2,1-2H3,(H,43,44)/b18-16-,19-17-
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
JVHDZTSXUITLTB-YGGBKCGDSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
CCCCCCCC/C=C\CCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCCC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C40H78NO7P
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
716.0 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
10.4
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
40
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
715.55159082 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
715.55159082 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
117 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
49
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
807
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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
2
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 2019.04.19)
MoNA ID
MS Category
In-Silico
MS Type
Other
MS Level
MS2
Precursor Type
[M+H]+
Precursor m/z
716.55941
Instrument
SCIEX 5600
Instrument Type
in-silico QTOF
Ionization Mode
positive
Collision Energy
45 V
Retention Time
5.26
Top 5 Peaks
575.5403 100
392.2928 60.06
325.2744 20.02
294.3159 15.02
716.5594 10.01
MoNA ID
MS Category
In-Silico
MS Type
Other
MS Level
MS2
Precursor Type
[M-H]-
Precursor m/z
714.54377
Instrument
SCIEX 5600
Instrument Type
in-silico QTOF
Ionization Mode
negative
Collision Energy
45 V
Retention Time
5.26
Top 5 Peaks
267.2323 100
714.5438 50.05
464.3142 25.03
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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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