LIPID MAPS

Structure Database (LMSD)

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Common Name

GalNAc-GM1(d18:1/26:1(17Z))

Systematic Name

GalNAcβ1-4Galβ1-3GalNAcβ1-4(NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))

Synonyms

LM ID

LMSP0601BC08

Formula

C₈₉H₁₅₈N₄O₃₆

Exact Mass

Calculate m/z

1859.065586

Sum Composition

Hex(3)-HexNAc(2)-NeuAc-Cer 44:2;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

Classification

String Representations

InChiKey (Click to copy)

ZDAQYUGHELYEFF-JWOLQROMSA-N

InChi (Click to copy)

InChI=1S/C89H158N4O36/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-64(106)93-55(56(103)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)51-118-85-74(113)72(111)78(61(48-97)121-85)125-87-76(115)82(129-89(88(116)117)44-57(104)65(90-52(3)100)81(128-89)68(107)58(105)45-94)79(63(50-99)123-87)126-84-67(92-54(5)102)80(70(109)60(47-96)120-84)127-86-75(114)73(112)77(62(49-98)122-86)124-83-66(91-53(4)101)71(110)69(108)59(46-95)119-83/h20-21,40,42,55-63,65-87,94-99,103-105,107-115H,6-19,22-39,41,43-51H2,1-5H3,(H,90,100)(H,91,101)(H,92,102)(H,93,106)(H,116,117)/b21-20-,42-40+/t55-,56+,57-,58+,59+,60+,61+,62+,63+,65+,66+,67+,68+,69-,70-,71+,72+,73+,74+,75+,76+,77-,78+,79-,80+,81+,82+,83-,84-,85+,86-,87-,89-/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]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@H]4O)[C@H]3NC(=O)C)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC