Structure database (LMSD)

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LM IDLMSP02040025
Common Name1-O-stearoyl-ω-linoleoyloxy-Cer(t18:0(4OH,6OH)/32:0)
Systematic Name1-O-octadecanoyl-N-(32-(9Z,12Z-octadecadienoyloxy)-dotriacontanoyl)-4-
hydroxysphinganine
SynonymsCER 1-O-E(EO)T; Cer(18:0;t18:0(4OH,6OH)/32:0;18:2(9Z,12Z))
Exact Mass
1340.2535 (neutral)    Calculate m/z:
FormulaC86H165NO8
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassAcylceramides [SP0204]
PubChem CID-
InChIKeyHPEQDOMWVRCCNH-HHKLOGFGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C86H165NO8/c1-4-7-10-13-16-19-22-24-41-46-50-55-60-65-70-75-84(91)94-77-72-67-62-57-52-48-44-40-38-36-34-32-30-28-26-27-29-31-33-35-37-39-43-45-49-54-59-64-69-74-83(90)87-81(86(93)82(89)78-80(88)73-68-63-58-53-21-18-15-12-9-6-3)79-95-85(92)76-71-66-61-56-51-47-42-25-23-20-17-14-11-8-5-2/h16,19,24,41,80-82,86,88-89,93H,4-15,17-18,20-23,25-40,42-79H2,1-3H3,(H,87,90)/b19-16-,41-24-/t80?,81-,82?,86-/m0/s1
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SMILES
C(OC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)=O)[C@H](O)C(O)CC(O)CCCCCCCCCCCC
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StatusActive
ReferencesComprehensive characterization and simultaneous analysis of overall lipids in reconstructed human epidermis using NPLC/HR-MSn: 1-O-E (EO) Cer, a new ceramide subclass.
Anal Bioanal Chem. 2020 Jan;412(3):777-793. doi: 10.1007/s00216-019-02301-3
PMID: 31858168
Calculated physicochemical properties (?):
 Heavy Atoms95Rings0Aromatic Rings0Rotatable Bonds82
 van der Waals
Molecular Volume
1564.48Topological Polar
Surface Area
142.39Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
9
 logP27.83Molar
Refractivity
413.39