Structure database (LMSD)

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LM IDLMSP0508AA04
Common Name-
Systematic NameGlcNAcβ1-4Manβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms-
Exact Mass
1148.7910 (neutral)    Calculate m/z:
FormulaC60H112N2O18
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGlcNAcβ1-3Manβ1-4Glc- (Arthro series) [SP0508]
PubChem CID44261951
InChIKeyWEORQUFMQXRODD-ORGWQVKWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C60H112N2O18/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-3
7-48(68)62-43(44(67)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)41-75-59-54(73)52(7
1)57(46(39-64)77-59)80-60-55(74)53(72)56(47(40-65)78-60)79-58-49(61-42(3)66)51(7
0)50(69)45(38-63)76-58/h34,36,43-47,49-60,63-65,67,69-74H,4-33,35,37-41H2,1-3H3,
(H,61,66)(H,62,68)/b36-34+/t43-,44+,45?,46?,47?,49?,50+,51+,52+,53+,54?,55?,56+,
57+,58-,59+,60-/m0/s1
SMILES[C@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C
3NC(=O)C)[C@H](O)C2O)[C@H](O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/
C=C/CCCCCCCCCCCCC
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms80Rings3Aromatic Rings0Rotatable Bonds46
 van der Waals
Molecular Volume
1181.78Topological Polar
Surface Area
322.09Hydrogen
Bond Donors
12Hydrogen
Bond Acceptors
18
 logP11.53Molar
Refractivity
313.42