[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]propan-2-yl] (Z)-hexadec-9-enoate
PubChem CID
164305868
Structure
Molecular Formula
Synonyms
PE O-24:4_16:1
Molecular Weight
780.1 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2022-07-15
- Modify:2025-01-04
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]propan-2-yl] (Z)-hexadec-9-enoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C45H82NO7P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-40-50-42-44(43-52-54(48,49)51-41-39-46)53-45(47)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20-21,44H,3-4,6,8-10,12,15,19,22-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,16-14-,18-17-,21-20-
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
JVTHICWDWZPQSR-XNLOIIFBSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCCCCC/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCN
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C45H82NO7P
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
780.1 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
11.1
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
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
42
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
779.58289095 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
779.58289095 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
117 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
54
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1010
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
5
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
Precursor Type
[M+H]+
Precursor m/z
780.59017
Ionization Mode
positive
Retention Time
11.29
Top 5 Peaks
639.5711 100
237.2213 1
780.5901 1
MoNA ID
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+H]+
Precursor m/z
780.59017
Ionization Mode
positive
Retention Time
11.29
Top 5 Peaks
311.2583 100
470.3397 50.05
372.3628 20.02
639.5711 20.02
780.5901 10.01
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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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