LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-6Galβ1-4GlcNAcβ1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))

Synonyms

LM ID

LMSP0601FE08

Formula

C₉₅H₁₆₈N₄O₄₁

Exact Mass

Calculate m/z

2021.118411

Sum Composition

Hex(4)-HexNAc(2)-NeuAc-Cer 44:2;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

YAAXPYFMCWDMBN-FVVXALHBSA-N

InChi (Click to copy)

InChI=1S/C95H168N4O41/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-66(111)99-56(57(108)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)50-127-90-81(123)78(120)85(63(49-104)133-90)138-93-82(124)87(73(115)64(134-93)51-128-88-68(97-54(4)106)74(116)83(61(47-102)131-88)136-91-79(121)76(118)71(113)60(46-101)130-91)139-89-69(98-55(5)107)75(117)84(62(48-103)132-89)137-92-80(122)77(119)72(114)65(135-92)52-129-95(94(125)126)44-58(109)67(96-53(3)105)86(140-95)70(112)59(110)45-100/h20-21,40,42,56-65,67-93,100-104,108-110,112-124H,6-19,22-39,41,43-52H2,1-5H3,(H,96,105)(H,97,106)(H,98,107)(H,99,111)(H,125,126)/b21-20-,42-40+/t56-,57+,58-,59+,60+,61+,62+,63+,64+,65+,67+,68+,69+,70+,71-,72-,73-,74+,75+,76-,77-,78+,79+,80+,81+,82+,83+,84+,85+,86+,87-,88+,89-,90+,91-,92-,93-,95+/m0/s1

SMILES (Click to copy)

[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC