NAGly 14:1/24:1
PubChem CID
164193404
Structure
Molecular Formula
Synonyms
NAGly 14:1/24:1
Molecular Weight
648.0 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 flexible
2-[[(Z)-9-[(Z)-tetradec-9-enoyl]oxytetracos-13-enoyl]amino]acetic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C40H73NO5/c1-3-5-7-9-11-13-15-16-18-19-21-24-28-32-37(33-29-25-23-26-30-34-38(42)41-36-39(43)44)46-40(45)35-31-27-22-20-17-14-12-10-8-6-4-2/h10,12,19,21,37H,3-9,11,13-18,20,22-36H2,1-2H3,(H,41,42)(H,43,44)/b12-10-,21-19-
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
AIASUXHIRSKGJW-RCXAPPODSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCCCCCCCCC/C=C\CCCC(CCCCCCCC(=O)NCC(=O)O)OC(=O)CCCCCCC/C=C\CCCC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C40H73NO5
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
648.0 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
13.8
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
36
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
647.54887443 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
647.54887443 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
92.7 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
46
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
763
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
1
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+H]+
Precursor m/z
648.55615
Ionization Mode
positive
Retention Time
10.4
Top 5 Peaks
422.3629 100
76.03931 75.08
347.3308 50.05
329.3203 50.05
648.5562 0.10
MoNA ID
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+NH4]+
Precursor m/z
665.5827
Ionization Mode
positive
Retention Time
10.4
Top 5 Peaks
422.3629 100
76.03931 75.08
329.3203 50.05
347.3308 50.05
665.5827 30.03
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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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