Structure database (LMSD)

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LM IDLMSP02030005
Common NameCer(t18:0/26:0)
Systematic NameN-(hexacosanoyl)-4R-hydroxysphinganine
SynonymsN-(hexacosanoyl)-phytoceramide; N-(hexacosanoyl)-phytoceramide; Cer[NP]
Exact Mass
695.6792 (neutral)    Calculate m/z:
FormulaC44H89NO4
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassN-acyl-4-hydroxysphinganines (phytoceramides) [SP0203]
AbbrevCer 44:0;O3
Abbrev ChainsCer 18:0;O3/26:0
PubChem CID10417280
CHEBI ID52980
SWISSLIPIDS IDSLM:000395641
InChIKeyGKRXVCWVXYHWOD-KZRDWULCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C44H89NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-43(48)45-41(40-46)44(49)42(47)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h41-42,44,46-47,49H,3-40H2,1-2H3,(H,45,48)/t41-,42+,44-/m0/s1
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SMILES
C(CCCC)CCCCCCCCC[C@@H](O)[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)O
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MS SpectraView MoNA MS spectra      Predict MS/MS spectrum ([M-H]-)
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms49Rings0Aromatic Rings0Rotatable Bonds41
 van der Waals
Molecular Volume
813.28Topological Polar
Surface Area
89.79Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
4
 logP13.80Molar
Refractivity
215.23