Structure database (LMSD)

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LM IDLMSP0505AD04
Common Nametype II antigen(d18:1/22:0)
Systematic NameFucα1-2Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms-
Exact Mass
1456.9018 (neutral)    Calculate m/z:
FormulaC72H132N2O27
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
PubChem CID44260999
InChIKeyJFLDJTXIQWSQGP-YCJKPAQUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C72H132N2O27/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-52(81)74-46(47(80)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)43-92-69-62(90)60(88)65(51(42-78)97-69)98-71-63(91)66(56(84)49(40-76)94-71)100-68-53(73-45(4)79)57(85)64(50(41-77)96-68)99-72-67(59(87)55(83)48(39-75)95-72)101-70-61(89)58(86)54(82)44(3)93-70/h35,37,44,46-51,53-72,75-78,80,82-91H,5-34,36,38-43H2,1-4H3,(H,73,79)(H,74,81)/b37-35+/t44?,46-,47+,48?,49?,50?,51?,53?,54+,55-,56-,57+,58?,59-,60+,61-,62?,63?,64+,65+,66-,67?,68-,69+,70+,71-,72-/m0/s1
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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]4OC(CO)[C@H](O)[C@H](O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O)C3NC(=O)C)C2O)[C@H](O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
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StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms101Rings5Aromatic Rings0Rotatable Bonds51
 van der Waals
Molecular Volume
1443.77Topological Polar
Surface Area
464.30Hydrogen
Bond Donors
17Hydrogen
Bond Acceptors
27
 logP11.35Molar
Refractivity
382.88