NAGlySer 18:2/22:0
PubChem CID
164231937
Structure
Molecular Formula
Synonyms
NAGlySer 18:2/22:0
Molecular Weight
763.1 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2022-07-15
- Modify:2025-01-18
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible
SVG Image
Sequence
GS
3-hydroxy-2-[[2-[9-[(9Z,12Z)-octadeca-9,12-dienoyl]oxydocosanoylamino]acetyl]amino]propanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C45H82N2O7/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-29-33-37-44(51)54-40(34-30-26-23-21-19-14-12-10-8-6-4-2)35-31-27-25-28-32-36-42(49)46-38-43(50)47-41(39-48)45(52)53/h11,13,16-17,40-41,48H,3-10,12,14-15,18-39H2,1-2H3,(H,46,49)(H,47,50)(H,52,53)/b13-11-,17-16-
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
DFBBQTNEFOFKJK-BIXSNLIQSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCCCCCCCCCCCCC(CCCCCCCC(=O)NCC(=O)NC(CO)C(=O)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C45H82N2O7
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
763.1 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
13.9
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
762.61220296 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
762.61220296 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
54
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
968
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
2
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
780.64603
Ionization Mode
positive
Retention Time
10.57
Top 5 Peaks
378.3367 100
321.3152 80.08
465.3687 50.05
483.3792 50.05
350.3417 40.04
MoNA ID
MS Category
In-Silico
MS Type
Other
Precursor Type
[M-H]-
Precursor m/z
761.60493
Ionization Mode
negative
Retention Time
10.57
Top 5 Peaks
451.3541 100
761.6049 70.07
419.3643 40.04
279.2329 40.04
481.3647 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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