Structure database (LMSD)

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LM IDLMSP0504AD01
Common Nametype I H antigen(d18:1/16:0)
Systematic NameFucα1-2Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms-
Exact Mass
1372.8079 (neutral)    Calculate m/z:
FormulaC66H120N2O27
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalβ1-3GlcNAcβ1-3Galβ1-4Glc- (Lacto series) [SP0504]
PubChem CID44260636
InChIKeyOWGHGIFGGDERDI-PUVPQVJXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C66H120N2O27/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-41(74)40(68-46(7
5)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)37-86-63-56(84)54(82)58(45(36-72)91-
63)92-65-57(85)60(51(79)44(35-71)89-65)94-62-47(67-39(4)73)59(50(78)43(34-70)88-
62)93-66-61(53(81)49(77)42(33-69)90-66)95-64-55(83)52(80)48(76)38(3)87-64/h29,31
,38,40-45,47-66,69-72,74,76-85H,5-28,30,32-37H2,1-4H3,(H,67,73)(H,68,75)/b31-29+
/t38?,40-,41+,42?,43?,44?,45?,47?,48+,49-,50+,51-,52?,53-,54+,55-,56?,57?,58+,59
+,60-,61?,62-,63+,64+,65-,66-/m0/s1
SMILES[C@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C
@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(=O)C)
C2O)[C@H](O)C1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms95Rings5Aromatic Rings0Rotatable Bonds45
 van der Waals
Molecular Volume
1339.97Topological Polar
Surface Area
464.30Hydrogen
Bond Donors
17Hydrogen
Bond Acceptors
27
 logP9.01Molar
Refractivity
355.18