NAGlySer 26:6/22:4
PubChem CID
164200102
Structure
Molecular Formula
Synonyms
NAGlySer 26:6/22:4
Molecular Weight
859.2 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2022-07-15
- Modify:2025-01-11
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible
SVG Image
Sequence
GS
2-[[2-[[(10Z,13Z,16Z,19Z)-9-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxydocosa-10,13,16,19-tetraenoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C53H82N2O7/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-37-41-45-52(59)62-48(42-38-34-31-29-27-14-12-10-8-6-4-2)43-39-35-33-36-40-44-50(57)54-46-51(58)55-49(47-56)53(60)61/h5-8,11-14,16-17,19-20,22-23,25-26,29,31,38,42,48-49,56H,3-4,9-10,15,18,21,24,27-28,30,32-37,39-41,43-47H2,1-2H3,(H,54,57)(H,55,58)(H,60,61)/b7-5-,8-6-,13-11-,14-12-,17-16-,20-19-,23-22-,26-25-,31-29-,42-38-
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
AUWZLWRSWBLBGQ-ACNQUWLXSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(CCCCCCCC(=O)NCC(=O)NC(CO)C(=O)O)/C=C\C/C=C\C/C=C\C/C=C\CC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C53H82N2O7
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
859.2 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
12.9
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
41
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
858.61220296 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
858.61220296 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
142 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
62
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1450
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
10
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
876.64603
Ionization Mode
positive
Retention Time
9.5
Top 5 Peaks
370.274 100
313.2526 80.08
457.3061 50.05
475.3167 50.05
342.2791 40.04
MoNA ID
MS Category
In-Silico
MS Type
Other
Precursor Type
[M-H]-
Precursor m/z
857.60493
Ionization Mode
negative
Retention Time
9.5
Top 5 Peaks
443.2915 100
857.6049 70.07
411.3017 40.04
473.3021 40.04
383.2956 40.04
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
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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