Cer 16:2;2O/21:1;(3OH)
PubChem CID
138237793
Structure
Molecular Formula
Synonyms
Cer 16:2;2O/21:1;(3OH)
Molecular Weight
591.9 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2019-05-10
- Modify:2024-12-21
Chemical Structure Depiction
Conformer generation is disallowed since too flexible
(Z)-N-[(4E,8E)-1,3-dihydroxyhexadeca-4,8-dien-2-yl]-3-hydroxyhenicos-9-enamide
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C37H69NO4/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-30-34(40)32-37(42)38-35(33-39)36(41)31-29-27-25-23-20-14-12-10-8-6-4-2/h19-21,23,29,31,34-36,39-41H,3-18,22,24-28,30,32-33H2,1-2H3,(H,38,42)/b21-19-,23-20+,31-29+
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
POUXBDMHJSOWFU-UVPDBZQGSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CCCCCCCCCCC/C=C\CCCCCC(CC(=O)NC(CO)C(/C=C/CC/C=C/CCCCCCC)O)O
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C37H69NO4
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
591.9 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
11.3
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
31
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
591.52265968 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
591.52265968 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
89.8Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
42
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
660
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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
3
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
3
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 2019.04.19)
MoNA ID
MS Category
In-Silico
MS Type
Other
MS Level
MS2
Precursor Type
[M+FA-H]-
Precursor m/z
636.52087
Instrument
SCIEX 5600
Instrument Type
in-silico QTOF
Ionization Mode
negative
Collision Energy
45 V
Retention Time
5.15
Top 5 Peaks
310.2388 100
590.5154 30.03
233.1911 20.02
207.1754 20.02
280.2282 20.02
MoNA ID
MS Category
In-Silico
MS Type
Other
MS Level
MS2
Precursor Type
[M+HAc-H]-
Precursor m/z
650.53652
Instrument
SCIEX 5600
Instrument Type
in-silico QTOF
Ionization Mode
negative
Collision Energy
45 V
Retention Time
5.15
Top 5 Peaks
310.2388 100
590.5154 30.03
233.1911 20.02
207.1754 20.02
280.2282 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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