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Cer 15:0;2O/22:6;(3OH)(FA 18:1)

PubChem CID
164331079
Structure
Cer 15:0;2O/22:6;(3OH)(FA 18:1)_small.png
Molecular Formula
Synonyms
Cer 15:0;2O/22:6;(3OH)(FA 18:1)
Molecular Weight
850.3 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2022-07-15
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Cer 15:0;2O/22:6;(3OH)(FA 18:1).png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(4Z,7Z,10Z,13Z,16Z,19Z)-1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxodocosa-4,7,10,13,16,19-hexaen-3-yl] (Z)-octadec-11-enoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C55H95NO5/c1-4-7-10-13-16-19-22-24-26-27-29-30-32-34-37-40-43-46-51(61-55(60)48-45-42-39-36-33-31-28-25-23-20-17-14-11-8-5-2)49-54(59)56-52(50-57)53(58)47-44-41-38-35-21-18-15-12-9-6-3/h7,10,16,19-20,23-24,26,29-30,34,37,43,46,51-53,57-58H,4-6,8-9,11-15,17-18,21-22,25,27-28,31-33,35-36,38-42,44-45,47-50H2,1-3H3,(H,56,59)/b10-7-,19-16-,23-20-,26-24-,30-29-,37-34-,46-43-
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

LTKVUQLWOAPUER-IYKYKTQOSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCCCCCCCCCCCC(C(CO)NC(=O)CC(/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCC/C=C\CCCCCC)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C55H95NO5
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
850.3 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
17.8
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
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
45
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
849.72102513 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
849.72102513 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
95.9 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
61
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1180
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
3
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)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 Other MS

1 of 2
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+HCOO]-
Precursor m/z
894.71923
Ionization Mode
negative
Retention Time
13.17
Top 5 Peaks

281.2486 100

566.4568 7.01

400.2846 6.01

848.7137 5.01

584.4673 2

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2 of 2
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+HAc-H]-
Precursor m/z
908.73488
Ionization Mode
negative
Retention Time
13.17
Top 5 Peaks

281.2486 100

566.4568 7.01

400.2846 6.01

848.7137 5.01

584.4673 2

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6 Information Sources

CONTENTS