Structure database (LMSD)

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LM IDLMSP02040024
Common Name1-O-lignoceroyl-ω-linoleoyloxy-Cer(d18:1(6OH)/30:0)
Systematic Name1-O-tetracosanoyl-N-(30-(9Z,12Z-octadecadienoyloxy)-triacontanoyl)-6-hydroxy-
sphing-4E-enine
SynonymsCER 1-O-E(EO)H; Cer(24:0;d18:1(6OH)/30:0;18:2(9Z,12Z))
Exact Mass
1406.3369 (neutral)    Calculate m/z:
FormulaC92H175NO7
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassAcylceramides [SP0204]
PubChem CID-
InChIKeyVCLXYWKINZFBFP-PFUMWLQKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C92H175NO7/c1-4-7-10-13-16-19-22-25-27-28-29-37-41-44-48-52-57-62-67-72-77-82-92(98)100-86-88(89(95)84-83-87(94)79-74-69-64-59-54-24-21-18-15-12-9-6-3)93-90(96)80-75-70-65-60-55-50-47-43-40-38-35-33-31-30-32-34-36-39-42-45-49-53-58-63-68-73-78-85-99-91(97)81-76-71-66-61-56-51-46-26-23-20-17-14-11-8-5-2/h17,20,26,46,83-84,87-89,94-95H,4-16,18-19,21-25,27-45,47-82,85-86H2,1-3H3,(H,93,96)/b20-17-,46-26-,84-83+/t87?,88-,89+/m0/s1
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SMILES
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)=O)[C@H](O)/C=C/C(O)CCCCCCCCCCCCCC
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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 Atoms100Rings0Aromatic Rings0Rotatable Bonds87
 van der Waals
Molecular Volume
1656.85Topological Polar
Surface Area
122.16Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
8
 logP30.69Molar
Refractivity
439.10