Structure database (LMSD)

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LM IDLMSP02030022
Common NameCer(t20:0/22:0(2OH))
Systematic NameN-(2-hydroxydocosanoyl)-4R-hydroxyeicosasphinganine
SynonymsN-(2-hydroxydocosanoyl)-hydroxyeicosasphinganine; Cer[AP]
Exact Mass
683.6428 (neutral)    Calculate m/z:
FormulaC42H85NO5
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassN-acyl-4-hydroxysphinganines (phytoceramides) [SP0203]
AbbrevCer 42:0;O4
Abbrev ChainsCer 20:0;O3/22:0;O
PubChem CID70678816
CHEBI ID66986
SWISSLIPIDS IDSLM:000508907
InChIKeyFDTBNEUMLZRTDJ-KGXKBISVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C42H85NO5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-40(46)42(48)43-38(37-44)41(47)39(45)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h38-41,44-47H,3-37H2,1-2H3,(H,43,48)/t38-,39+,40?,41-/m0/s1
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SMILES
[C@](CO)([H])(NC(C(O)CCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCCCC
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms48Rings0Aromatic Rings0Rotatable Bonds39
 van der Waals
Molecular Volume
787.47Topological Polar
Surface Area
110.02Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
5
 logP12.28Molar
Refractivity
207.90