LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcβ1-4(NeuAcα2-3)Galβ1-3GlcNAcβ1-3(GalNAcβ1-4)Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0601DQ03

Formula

C₉₁H₁₆₁N₅O₄₁

Exact Mass

Calculate m/z

1980.06671

Sum Composition

Hex(3)-HexNAc(3)-NeuAc-Cer 38:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

JTZHVSNAYCSLCJ-RGMNZDBISA-N

InChi (Click to copy)

InChI=1S/C91H161N5O41/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-62(111)96-52(53(108)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)47-124-87-74(119)73(118)77(59(44-101)128-87)131-88-75(120)82(78(60(45-102)129-88)132-84-64(93-49(4)105)71(116)68(113)56(41-98)125-84)135-86-66(95-51(6)107)80(70(115)58(43-100)127-86)134-89-76(121)83(79(61(46-103)130-89)133-85-65(94-50(5)106)72(117)69(114)57(42-99)126-85)137-91(90(122)123)39-54(109)63(92-48(3)104)81(136-91)67(112)55(110)40-97/h35,37,52-61,63-89,97-103,108-110,112-121H,7-34,36,38-47H2,1-6H3,(H,92,104)(H,93,105)(H,94,106)(H,95,107)(H,96,111)(H,122,123)/b37-35+/t52-,53+,54-,55+,56+,57+,58+,59+,60+,61+,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-,89-,91-/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](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(=O)C)[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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H](O[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]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC