Structure database (LMSD)

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LM IDLMSP05010047
Common NameGlcCer(t18:1(8Z)/26:0(2OH[R]))
Systematic NameN-(2R-hydroxyhexacosanoyl)-1-β-glucosyl-4R-hydroxy-8Z-octadecasphingenine
Synonyms1-O-glucopyranosyl-2-N-2'-hydroxyhexacosanoyl-4-hydroxy-8-sphingenine
Exact Mass
871.7112 (neutral)    Calculate m/z:
FormulaC50H97NO10
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassSimple Glc series [SP0501]
PubChem CID134812542
InChIKeyNVFBAYARDFKRAO-MHUNUHQJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C50H97NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-3
4-36-38-43(54)49(59)51-41(40-60-50-48(58)47(57)46(56)44(39-52)61-50)45(55)42(53)
37-35-33-31-29-27-16-14-12-10-8-6-4-2/h29,31,41-48,50,52-58H,3-28,30,32-40H2,1-2
H3,(H,51,59)/b31-29-/t41-,42+,43+,44+,45-,46+,47?,48?,50+/m0/s1
SMILES[C@](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)([H])(NC([C@H](O)CCCCCCCCCCCCCCCCCCCCCC
CC)=O)[C@]([H])(O)[C@H](O)CCC/C=C\CCCCCCCCC
MS SpectraView MoNA MS spectra     
StatusActive
ReferencesSphingolipids with neuritogenic activity from Euphorbia sororia. Wei-Ku Zhang, Jie-Kun Xu, Xiao-Qi Zhang, Xin-Sheng Yao and Wen-Cai Ye. Chemistry and Physics of Lipids, Volume 148, Issue 2, August 2007, pp. 77-83

https://www.sciencedirect.com/science/article/pii/S0009308407000576
Calculated physicochemical properties (?):
 Heavy Atoms61Rings1Aromatic Rings0Rotatable Bonds43
 van der Waals
Molecular Volume
954.82Topological Polar
Surface Area
191.24Hydrogen
Bond Donors
8Hydrogen
Bond Acceptors
11
 logP12.38Molar
Refractivity
252.72