LIPID MAPS

Structure Database (LMSD)

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Common Name

GalNAc-GD1a(Neu5Gc/Neu5Ac)(d18:1/16:0)

Systematic Name

GalNAcβ1-4(NeuGcα2-3)Galβ1-3GalNAcβ1-4(NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0601CA01

Formula

C₉₀H₁₅₇N₅O₄₅

Exact Mass

Calculate m/z

2028.01507

Sum Composition

Hex(3)-HexNAc(2)-NeuAc-NeuGc-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)

QZMBTNPBFCQIPN-FAKOUWPVSA-N

InChi (Click to copy)

InChI=1S/C90H157N5O45/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-49(107)48(94-59(112)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)44-127-84-71(120)70(119)74(56(40-100)130-84)133-85-72(121)80(139-89(87(123)124)34-50(108)61(91-45(3)104)78(137-89)65(114)52(110)36-96)76(58(42-102)131-85)135-83-64(93-47(5)106)77(68(117)55(39-99)129-83)136-86-73(122)81(75(57(41-101)132-86)134-82-63(92-46(4)105)69(118)67(116)54(38-98)128-82)140-90(88(125)126)35-51(109)62(95-60(113)43-103)79(138-90)66(115)53(111)37-97/h30,32,48-58,61-86,96-103,107-111,114-122H,6-29,31,33-44H2,1-5H3,(H,91,104)(H,92,105)(H,93,106)(H,94,112)(H,95,113)(H,123,124)(H,125,126)/b32-30+/t48-,49+,50-,51-,52+,53+,54+,55+,56+,57+,58+,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-,89-,90-/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@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[C@@H](O)C5)C(O)=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)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC