LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcα1-3(Fucα1-2)Galβ1-3GlcNAcβ1-3Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0504AP01

Formula

C₈₈H₁₅₆N₄O₄₂

Exact Mass

Calculate m/z

1941.019426

Sum Composition

Hex(4)-HexNAc(3)-Fuc-Cer 34:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

XYQIBWDCICKDSH-SOWPNGQPSA-N

InChi (Click to copy)

InChI=1S/C88H156N4O42/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-48(103)47(92-56(104)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)42-119-84-71(116)69(114)74(55(41-99)127-84)128-86-72(117)77(64(109)52(38-96)124-86)131-82-58(90-45(5)101)75(62(107)50(36-94)122-82)129-87-73(118)78(65(110)53(39-97)125-87)132-83-59(91-46(6)102)76(63(108)51(37-95)123-83)130-88-80(134-85-70(115)68(113)60(105)43(3)120-85)79(66(111)54(40-98)126-88)133-81-57(89-44(4)100)67(112)61(106)49(35-93)121-81/h31,33,43,47-55,57-88,93-99,103,105-118H,7-30,32,34-42H2,1-6H3,(H,89,100)(H,90,101)(H,91,102)(H,92,104)/b33-31+/t43-,47+,48-,49-,50-,51-,52-,53-,54-,55-,57-,58-,59-,60-,61+,62-,63-,64+,65+,66+,67-,68-,69-,70+,71-,72-,73-,74-,75-,76-,77+,78+,79+,80-,81-,82+,83+,84-,85-,86+,87+,88+/m1/s1

SMILES (Click to copy)

[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(=O)C)[C@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(=O)C)[C@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC