Structure database (LMSD)

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LM IDLMSP0504AE02
Common Nametype I B antigen(d18:1/18:0)
Systematic NameGalα1-3(Fucα1-2)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms-
Exact Mass
1562.8920 (neutral)    Calculate m/z:
FormulaC74H134N2O32
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalβ1-3GlcNAcβ1-3Galβ1-4Glc- (Lacto series) [SP0504]
PubChem CID44260645
InChIKeyYJEAOUVTSAJPBO-CEWVYDINSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C74H134N2O32/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-50(84)76-4
3(44(83)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)40-97-70-62(95)59(92)64(49(39-
81)103-70)104-73-63(96)66(55(88)47(37-79)101-73)106-69-51(75-42(4)82)65(54(87)46
(36-78)99-69)105-74-68(108-71-60(93)57(90)52(85)41(3)98-71)67(56(89)48(38-80)102
-74)107-72-61(94)58(91)53(86)45(35-77)100-72/h31,33,41,43-49,51-74,77-81,83,85-9
6H,5-30,32,34-40H2,1-4H3,(H,75,82)(H,76,84)/b33-31+/t41?,43-,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+,71+,72?,73-,74-/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[C@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O[C@H]4OC(C)[
C@@H](O)C(O)[C@@H]4O)C3NC(=O)C)C2O)[C@H](O)C1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@
]([H])(O)/C=C/CCCCCCCCCCCCC
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms108Rings6Aromatic Rings0Rotatable Bonds50
 van der Waals
Molecular Volume
1509.96Topological Polar
Surface Area
545.52Hydrogen
Bond Donors
20Hydrogen
Bond Acceptors
32
 logP9.33Molar
Refractivity
400.10