An official website of the United States government

Lnaps 18:2/N-22:4

PubChem CID
165305212
Structure
Lnaps 18:2/N-22:4_small.png
Molecular Formula
Synonyms
LNAPS 18:2/N-22:4
Molecular Weight
836.1 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2022-10-10
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Lnaps 18:2/N-22:4.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

2-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxypropanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C46H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(49)47-43(46(51)52)41-57-58(53,54)56-40-42(48)39-55-45(50)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,25,27,42-43,48H,3-10,15-16,20,24,26,28-41H2,1-2H3,(H,47,49)(H,51,52)(H,53,54)/b13-11-,14-12-,19-17-,22-21-,23-18-,27-25-
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

UUAZFSVSZPEKOH-MEOINGKQSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)NC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C46H78NO10P
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
836.1 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
11.6
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
41
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
835.53633468 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
835.53633468 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
169 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
58
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1260
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
6
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)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 Other MS

MS Category
In-Silico
MS Type
Other
Precursor Type
[M-H]-
Precursor m/z
834.52906
Ionization Mode
negative
Retention Time
8.46
Top 5 Peaks

433.2362 100

834.5291 70.07

152.9958 70.07

Thumbnail
Thumbnail

6 Information Sources

CONTENTS