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omega-linoleoyloxy-Cer(d22:1/32:0)

PubChem CID
171120865
Structure
omega-linoleoyloxy-Cer(d22:1/32:0)_small.png
Molecular Formula
Synonyms
omega-linoleoyloxy-Cer(d22:1/32:0)
Molecular Weight
1096.9 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2024-04-18
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
omega-linoleoyloxy-Cer(d22:1/32:0).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

[32-[[(E,2S,3R)-1,3-dihydroxydocos-4-en-2-yl]amino]-32-oxodotriacontyl] (9Z,12Z)-octadeca-9,12-dienoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C72H137NO5/c1-3-5-7-9-11-13-15-17-19-33-37-40-44-48-52-56-60-64-70(75)69(68-74)73-71(76)65-61-57-53-49-45-41-38-34-31-29-27-25-23-21-20-22-24-26-28-30-32-35-39-43-47-51-55-59-63-67-78-72(77)66-62-58-54-50-46-42-36-18-16-14-12-10-8-6-4-2/h12,14,18,36,60,64,69-70,74-75H,3-11,13,15-17,19-35,37-59,61-63,65-68H2,1-2H3,(H,73,76)/b14-12-,36-18-,64-60+/t69-,70+/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

UXMCVWFQJPJLHS-HWSMFMFWSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCCCCCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C72H137NO5
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 Lipid Maps ID (LM_ID)

2.3.2 Metabolomics Workbench ID

2.3.3 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
1096.9 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
29.5
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
67
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
1096.04967647 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
1096.04967647 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
95.9Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
78
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1260
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
2
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
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 2021.10.14)

3.2 Chemical Classes

3.2.1 Lipids

Lipids -> Sphingolipids [SP] -> Ceramides [SP02] -> Acylceramides [SP0204]

5 Classification

5.1 LIPID MAPS Classification

6 Information Sources

CONTENTS