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PMeOH 27:0_19:1

PubChem CID
138158672
Structure
PMeOH 27:0_19:1_small.png
Molecular Formula
Synonyms
PMeOH 27:0_19:1
Molecular Weight
857.3 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2019-05-10
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
PMeOH 27:0_19:1.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[3-[hydroxy(methoxy)phosphoryl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] heptacosanoate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C50H97O8P/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-32-34-36-38-40-42-44-49(51)56-46-48(47-57-59(53,54)55-3)58-50(52)45-43-41-39-37-35-33-30-21-19-17-15-13-11-9-7-5-2/h21,30,48H,4-20,22-29,31-47H2,1-3H3,(H,53,54)/b30-21-
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

GCXXNIYYPDDENZ-OFWBYEQRSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC)OC(=O)CCCCCCC/C=C\CCCCCCCCC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C50H97O8P
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
857.3 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
20.1
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
50
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
856.69210705 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
856.69210705 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
108 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
59
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
973
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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
1
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)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 Other MS

1 of 4
View All
MS Category
In-Silico
MS Type
Other
MS Level
MS2
Precursor Type
[M+NH4]+
Precursor m/z
874.72593
Instrument
SCIEX 5600
Instrument Type
in-silico QTOF
Ionization Mode
positive
Collision Energy
45 V
Retention Time
9.71
Top 5 Peaks

745.7068 100

393.4088 12.01

279.2681 12.01

169.026 6.01

467.446 6.01

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2 of 4
View All
MS Category
In-Silico
MS Type
Other
MS Level
MS2
Precursor Type
[M-H]-
Precursor m/z
855.68482
Instrument
SCIEX 5600
Instrument Type
in-silico QTOF
Ionization Mode
negative
Collision Energy
45 V
Retention Time
9.71
Top 5 Peaks

295.2641 100

409.4048 50.05

855.6848 15.02

463.2833 5.01

577.424 5.01

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6 Information Sources

CONTENTS