LIPID MAPS

Structure Database (LMSD)

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Common Name

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

Systematic Name

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

Synonyms

LM ID

LMSP0601BG01

Formula

C₉₀H₁₅₇N₅O₄₄

Exact Mass

Calculate m/z

2012.020155

Sum Composition

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

AXPOZNNDGVUPRX-QVDLEGHOSA-N

InChi (Click to copy)

InChI=1S/C90H157N5O44/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-50(107)49(95-60(112)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)44-126-84-71(119)70(118)74(57(41-100)129-84)132-85-72(120)80(138-89(87(122)123)35-51(108)61(91-45(3)103)78(136-89)65(113)53(110)37-96)76(59(43-102)130-85)134-83-64(94-48(6)106)77(68(116)56(40-99)128-83)135-86-73(121)81(75(58(42-101)131-86)133-82-63(93-47(5)105)69(117)67(115)55(39-98)127-82)139-90(88(124)125)36-52(109)62(92-46(4)104)79(137-90)66(114)54(111)38-97/h31,33,49-59,61-86,96-102,107-111,113-121H,7-30,32,34-44H2,1-6H3,(H,91,103)(H,92,104)(H,93,105)(H,94,106)(H,95,112)(H,122,123)(H,124,125)/b33-31+/t49-,50+,51-,52-,53+,54+,55+,56+,57+,58+,59+,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)C)[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