(5Z,8Z,11Z,14Z,17Z)-N-[(4E,8E)-1,3-dihydroxypentadeca-4,8-dien-2-yl]icosa-5,8,11,14,17-pentaenamide
PubChem CID
164314787
Structure
Molecular Formula
Synonyms
Cer 15:2;2O/20:5
Molecular Weight
539.8 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2022-07-15
- Modify:2024-12-21
Chemical Structure Depiction
Conformer generation is disallowed since too flexible
(5Z,8Z,11Z,14Z,17Z)-N-[(4E,8E)-1,3-dihydroxypentadeca-4,8-dien-2-yl]icosa-5,8,11,14,17-pentaenamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C35H57NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-35(39)36-33(32-37)34(38)30-28-26-24-22-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-23,25,28,30,33-34,37-38H,3-4,6,8-10,12,15,18,21,24,26-27,29,31-32H2,1-2H3,(H,36,39)/b7-5-,13-11-,17-16-,20-19-,22-14+,25-23-,30-28+
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
KNKCKMHKQZYKGL-FAAMSTOHSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCCCCC/C=C/CC/C=C/C(C(CO)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)O
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)
C35H57NO3
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
539.8 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
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
25
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
539.43384468 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
539.43384468 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
69.6Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
39
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
758
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
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+HCOO]-
Precursor m/z
584.43206
Ionization Mode
negative
Retention Time
8.27
Top 5 Peaks
538.4266 100
326.2484 50.05
283.2067 30.03
300.2333 30.03
508.416 30.03
MoNA ID
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+HAc-H]-
Precursor m/z
598.44771
Ionization Mode
negative
Retention Time
8.27
Top 5 Peaks
538.4266 100
326.2484 50.05
193.1598 30.03
283.2067 30.03
300.2333 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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