NAGlySer 24:2/22:2
PubChem CID
164214681
Structure
Molecular Formula
Synonyms
NAGlySer 24:2/22:2
Molecular Weight
843.3 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2022-07-15
- Modify:2024-12-07
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible
SVG Image
Sequence
GS
3-hydroxy-2-[[2-[[(13Z,16Z)-9-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxydocosa-13,16-dienoyl]amino]acetyl]amino]propanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C51H90N2O7/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-35-39-43-50(57)60-46(40-36-32-29-27-25-14-12-10-8-6-4-2)41-37-33-31-34-38-42-48(55)52-44-49(56)53-47(45-54)51(58)59/h12,14-16,18-19,27,29,46-47,54H,3-11,13,17,20-26,28,30-45H2,1-2H3,(H,52,55)(H,53,56)(H,58,59)/b14-12-,16-15-,19-18-,29-27-
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
BWVRAWZVFPGVGD-POAXYLCESA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(CCCCCCCC(=O)NCC(=O)NC(CO)C(=O)O)CCC/C=C\C/C=C\CCCCC
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)
C51H90N2O7
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
843.3 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
15.5
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
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
45
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
842.67480321 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
842.67480321 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
142Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
60
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1150
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
4
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+NH4]+
Precursor m/z
860.70863
Ionization Mode
positive
Retention Time
12.41
Top 5 Peaks
374.3054 100
317.2839 80.08
479.348 50.05
461.3374 50.05
346.3104 40.04
MoNA ID
MS Category
In-Silico
MS Type
Other
Precursor Type
[M-H]-
Precursor m/z
841.66753
Ionization Mode
negative
Retention Time
12.41
Top 5 Peaks
447.3228 100
841.6675 70.07
363.3268 40.04
477.3334 40.04
415.333 40.04
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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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