Structure database (LMSD)

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LM IDLMSP02010183
Common NameCer(t18:1(6OH)/30:0(2OH))
Systematic NameN-(2-hydroxytriacontanoyl)-6R-hydroxy-sphing-4E-enine
SynonymsN-(2-hydroxytriacontanoyl)-hydroxyceramide;Cer[AH]
Exact Mass
765.7210 (neutral)    Calculate m/z:
FormulaC48H95NO5
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassN-acylsphingosines (ceramides) [SP0201]
AbbrevCer 48:1;O4
Abbrev ChainsCer 18:1;O3/30:0;O
PubChem CID-
InChIKeyMCBDEHPVWLYBDB-PQSWDWSTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C48H95NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-47(53)48(54)49-45(43-50)46(52)42-41-44(51)39-37-35-33-31-14-12-10-8-6-4-2/h41-42,44-47,50-53H,3-40,43H2,1-2H3,(H,49,54)/b42-41+/t44-,45+,46-,47?/m1/s1
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SMILES
[C@](CO)([H])(NC(C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/[C@H](O)CCCCCCCCCCCC
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms54Rings0Aromatic Rings0Rotatable Bonds44
 van der Waals
Molecular Volume
888.63Topological Polar
Surface Area
110.02Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
6
 logP14.40Molar
Refractivity
235.51