Structure database (LMSD)

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LM IDLMSP0501AB14
Common NameLacCer(d18:0/16:0)
Systematic NameN-(hexadecanoyl)-1-β-lactosyl-sphinganine
SynonymsC16 DHLactosylceramide; C16 DHLacCer
Exact Mass
863.6334 (neutral)    Calculate m/z:
FormulaC46H89NO13
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassSimple Glc series [SP0501]
PubChem CID52931264
SWISSLIPIDS IDSLM:000399213
InChIKeyCBEYGTIUKNFYAE-FHUYTGBCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C46H89NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(50)34(47-38(51)3
0-28-26-24-22-20-18-16-14-12-10-8-6-4-2)33-57-45-43(56)41(54)44(37(32-49)59-45)6
0-46-42(55)40(53)39(52)36(31-48)58-46/h34-37,39-46,48-50,52-56H,3-33H2,1-2H3,(H,
47,51)/t34-,35+,36?,37?,39-,40-,41+,42?,43?,44+,45+,46-/m0/s1
SMILES[C@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@H](O)C1O)([H])(N
C(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCCC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms60Rings2Aromatic Rings0Rotatable Bonds37
 van der Waals
Molecular Volume
902.27Topological Polar
Surface Area
232.00Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
13
 logP9.73Molar
Refractivity
238.53