Structure database (LMSD)

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LM IDLMSP0501AA03
Common NameGlcCer(d18:1/16:0)
Systematic NameN-(hexadecanoyl)-1-β-glucosyl-sphing-4-enine
SynonymsC16 GlcCer
Exact Mass
699.5649 (neutral)    Calculate m/z:
FormulaC40H77NO8
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassSimple Glc series [SP0501]
PubChem CID6321355
SWISSLIPIDS IDSLM:000395502
InChIKeyVJLLLMIZEJJZTE-BFZYYLOBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C40H77NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-48-40-39
(47)38(46)37(45)35(31-42)49-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2
/h27,29,33-35,37-40,42-43,45-47H,3-26,28,30-32H2,1-2H3,(H,41,44)/b29-27+/t33-,34
+,35+,37+,38?,39?,40+/m0/s1
SMILES[C@](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O
)/C=C/CCCCCCCCCCCCC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms49Rings1Aromatic Rings0Rotatable Bonds33
 van der Waals
Molecular Volume
764.24Topological Polar
Surface Area
150.78Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
8
 logP9.96Molar
Refractivity
202.75