Structure database (LMSD)

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LM IDLMSP0508AA03
Common Name-
Systematic NameGlcNAcβ1-4Manβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms-
Exact Mass
1120.7597 (neutral)    Calculate m/z:
FormulaC58H108N2O18
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGlcNAcβ1-3Manβ1-4Glc- (Arthro series) [SP0508]
PubChem CID44261950
InChIKeyHLSJDAQSPFTWRE-AUIBWCIISA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C58H108N2O18/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-46(6
6)60-41(42(65)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)39-73-57-52(71)50(69)55(4
4(37-62)75-57)78-58-53(72)51(70)54(45(38-63)76-58)77-56-47(59-40(3)64)49(68)48(6
7)43(36-61)74-56/h32,34,41-45,47-58,61-63,65,67-72H,4-31,33,35-39H2,1-3H3,(H,59,
64)(H,60,66)/b34-32+/t41-,42+,43?,44?,45?,47?,48+,49+,50+,51+,52?,53?,54+,55+,56
-,57+,58-/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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=
C/CCCCCCCCCCCCC
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms78Rings3Aromatic Rings0Rotatable Bonds44
 van der Waals
Molecular Volume
1147.18Topological Polar
Surface Area
322.09Hydrogen
Bond Donors
12Hydrogen
Bond Acceptors
18
 logP10.75Molar
Refractivity
304.18