LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcα1-3GalNAcβ1-3(Fucα1-2Galβ1-3GalNAcβ1-4)Galα1-4Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0502AV01

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)

BSIPDGRVANKXAJ-ZQIUWMEPSA-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)68(113)74(53(39-97)125-84)128-86-72(117)69(114)75(54(40-98)126-86)129-87-73(118)79(133-83-58(90-45(5)101)77(63(108)51(37-95)123-83)131-81-57(89-44(4)100)65(110)61(106)49(35-93)121-81)76(55(41-99)127-87)130-82-59(91-46(6)102)78(64(109)52(38-96)122-82)132-88-80(67(112)62(107)50(36-94)124-88)134-85-70(115)66(111)60(105)43(3)120-85/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]3O[C@H](CO)[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]5O[C@H]5O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(=O)C)[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]5NC(=O)C)[C@H]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC