Structure database (LMSD)

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LM IDLMSP0504AD03
Common Nametype I H antigen(d18:1/20:0)
Systematic NameFucα1-2Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms-
Exact Mass
1428.8705 (neutral)    Calculate m/z:
FormulaC70H128N2O27
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalβ1-3GlcNAcβ1-3Galβ1-4Glc- (Lacto series) [SP0504]
PubChem CID44260638
InChIKeyRKJKAIOPQQGTLJ-OWLRIDIWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C70H128N2O27/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-50(7
9)72-44(45(78)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)41-90-67-60(88)58(86)62(
49(40-76)95-67)96-69-61(89)64(55(83)48(39-75)93-69)98-66-51(71-43(4)77)63(54(82)
47(38-74)92-66)97-70-65(57(85)53(81)46(37-73)94-70)99-68-59(87)56(84)52(80)42(3)
91-68/h33,35,42,44-49,51-70,73-76,78,80-89H,5-32,34,36-41H2,1-4H3,(H,71,77)(H,72
,79)/b35-33+/t42?,44-,45+,46?,47?,48?,49?,51?,52+,53-,54+,55-,56?,57-,58+,59-,60
?,61?,62+,63+,64-,65?,66-,67+,68+,69-,70-/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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms99Rings5Aromatic Rings0Rotatable Bonds49
 van der Waals
Molecular Volume
1409.17Topological Polar
Surface Area
464.30Hydrogen
Bond Donors
17Hydrogen
Bond Acceptors
27
 logP10.57Molar
Refractivity
373.65