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Cer 21:0;2O/20:4;(3OH)(FA 18:5)

PubChem CID
164427293
Structure
Cer 21:0;2O/20:4;(3OH)(FA 18:5)_small.png
Molecular Formula
Synonyms
Cer 21:0;2O/20:4;(3OH)(FA 18:5)
Molecular Weight
902.4 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2022-07-15
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Cer 21:0;2O/20:4;(3OH)(FA 18:5).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

[(5Z,8Z,11Z,14Z)-1-(1,3-dihydroxyhenicosan-2-ylamino)-1-oxoicosa-5,8,11,14-tetraen-3-yl] (7E,9Z,11Z,13E,15E)-octadeca-7,9,11,13,15-pentaenoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C59H99NO5/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-57(62)56(54-61)60-58(63)53-55(50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)65-59(64)52-49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3/h9,12,15,17-18,20-21,24,26-27,29-30,34-35,37-38,44,47,55-57,61-62H,4-8,10-11,13-14,16,19,22-23,25,28,31-33,36,39-43,45-46,48-54H2,1-3H3,(H,60,63)/b12-9+,18-15+,20-17-,24-21-,29-26-,30-27-,37-34+,38-35-,47-44-
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

SZIUSBBEINBFMM-ZVFUHVKJSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCCCCCCCCCCCCCCCCCC(C(CO)NC(=O)CC(C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCC/C=C/C=C\C=C/C=C/C=C/CC)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C59H99NO5
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
902.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
19.5
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
47
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
901.75232526 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
901.75232526 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
65
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1330
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
9
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
946.75053
Ionization Mode
negative
Retention Time
13.17
Top 5 Peaks

273.186 100

626.5507 7.01

376.2846 6.01

900.7451 5.01

644.5612 2

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2 of 2
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+HAc-H]-
Precursor m/z
960.76618
Ionization Mode
negative
Retention Time
13.17
Top 5 Peaks

273.186 100

626.5507 7.01

376.2846 6.01

900.7451 5.01

644.5612 2

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6 Information Sources

CONTENTS