LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Fucα1-2Galβ1-3GlcNAcβ1-3(GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0504AX01

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

No other lipid differing only in stereochemistry/bond geometry found

Main

Classification

String Representations

InChiKey (Click to copy)

WNGKPVHTVJFZFS-HVGRGPCPSA-N

InChi (Click to copy)

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