Structure database (LMSD)

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LM IDLMSP0504AA05
Common NameLc3Cer(d18:1/24:0)
Systematic NameGlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms-
Exact Mass
1176.8223 (neutral)    Calculate m/z:
FormulaC62H116N2O18
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalβ1-3GlcNAcβ1-3Galβ1-4Glc- (Lacto series) [SP0504]
PubChem CID44260616
InChIKeyUTPYCQTYGPLGHV-NGPQHUGLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C62H116N2O18/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-3
5-37-39-50(70)64-45(46(69)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)43-77-61-56(7
5)55(74)58(49(42-67)80-61)81-62-57(76)59(53(72)48(41-66)79-62)82-60-51(63-44(3)6
8)54(73)52(71)47(40-65)78-60/h36,38,45-49,51-62,65-67,69,71-76H,4-35,37,39-43H2,
1-3H3,(H,63,68)(H,64,70)/b38-36+/t45-,46+,47?,48?,49?,51?,52+,53-,54+,55+,56?,57
?,58+,59-,60-,61+,62-/m0/s1
SMILES[C@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C
@H](O)C3NC(=O)C)C2O)[C@H](O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)
/C=C/CCCCCCCCCCCCC
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms82Rings3Aromatic Rings0Rotatable Bonds48
 van der Waals
Molecular Volume
1216.38Topological Polar
Surface Area
322.09Hydrogen
Bond Donors
12Hydrogen
Bond Acceptors
18
 logP12.31Molar
Refractivity
322.65