HexCer 22:3;2O/16:4
PubChem CID
164237807
Structure
Molecular Formula
Synonyms
HexCer 22:3;2O/16:4
Molecular Weight
744.1 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2022-07-15
- Modify:2025-01-04
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible, too many undefined stereo centers
(4Z,7Z,10Z,13Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,8,12-trien-2-yl]hexadeca-4,7,10,13-tetraenamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C44H73NO8/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(47)37(36-52-44-43(51)42(50)41(49)39(35-46)53-44)45-40(48)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h6,8,12,14,18-19,21,23-25,28,30-31,33,37-39,41-44,46-47,49-51H,3-5,7,9-11,13,15-17,20,22,26-27,29,32,34-36H2,1-2H3,(H,45,48)/b8-6-,14-12-,19-18+,24-21-,25-23+,30-28-,33-31+
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
DQMPDTVEEFZMPL-GVAHXCTCSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCCCCCCCC/C=C/CC/C=C/CC/C=C/C(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\CC)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C44H73NO8
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
744.1 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
8.8
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
31
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
743.53361829 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
743.53361829 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
149 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
53
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1100
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
7
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
7
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
744.54144
Ionization Mode
positive
Retention Time
8.39
Top 5 Peaks
316.2999 100
304.2999 20.02
334.3105 20.02
546.4675 10.01
248.2009 10.01
MoNA ID
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+HAc-H]-
Precursor m/z
802.54748
Ionization Mode
negative
Retention Time
8.39
Top 5 Peaks
742.5264 100
580.4735 50.05
289.2537 20.02
179.0556 20.02
229.1836 20.02
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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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