[1-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tetracosoxypropan-2-yl] hexadecanoate
PubChem CID
165208646
Structure
Molecular Formula
Synonyms
PG O-24:0_16:0
Molecular Weight
821.2 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2022-10-10
- Modify:2025-01-04
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tetracosoxypropan-2-yl] hexadecanoate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C46H93O9P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-52-42-45(43-54-56(50,51)53-41-44(48)40-47)55-46(49)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2/h44-45,47-48H,3-43H2,1-2H3,(H,50,51)
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
FHMWOVCHAPNEQH-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
CCCCCCCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCCCC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C46H93O9P
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
821.2 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
16.9
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
48
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
820.65572154 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
820.65572154 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
132 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
56
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
845
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
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)
MoNA ID
MS Category
In-Silico
MS Type
Other
Precursor Type
[M-H]-
Precursor m/z
819.64845
Ionization Mode
negative
Retention Time
13.24
Top 5 Peaks
819.6484 100
255.2323 90.09
369.373 25.03
152.9958 5.01
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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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