Structure database (LMSD)

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LM IDLMSP0505AE01
Common Nametype II B antigen(d18:1/16:0)
Systematic NameGalα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms-
Exact Mass
1534.8607 (neutral)    Calculate m/z:
FormulaC72H130N2O32
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
PubChem CID44261004
InChIKeyTXKGTWTYTMAYJQ-PPRSBGIMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C72H130N2O32/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-42(81)41(74-48(82)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)38-95-68-60(93)57(90)63(47(37-79)101-68)102-71-61(94)64(52(85)44(34-76)98-71)104-67-49(73-40(4)80)54(87)62(46(36-78)100-67)103-72-66(106-69-58(91)55(88)50(83)39(3)96-69)65(53(86)45(35-77)99-72)105-70-59(92)56(89)51(84)43(33-75)97-70/h29,31,39,41-47,49-72,75-79,81,83-94H,5-28,30,32-38H2,1-4H3,(H,73,80)(H,74,82)/b31-29+/t39?,41-,42+,43?,44?,45?,46?,47?,49?,50+,51-,52-,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[C@H]5OC(CO)[C@H](O)[C@H](O)C5O)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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
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StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms106Rings6Aromatic Rings0Rotatable Bonds48
 van der Waals
Molecular Volume
1475.36Topological Polar
Surface Area
545.52Hydrogen
Bond Donors
20Hydrogen
Bond Acceptors
32
 logP8.55Molar
Refractivity
390.86