LIPID MAPS

Structure Database (LMSD)

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Common Name

GalNAc-GD1a(d18:1/18:0)

Systematic Name

GalNAcβ1-4(NeuAcα2-3)Galβ1-3GalNAcβ1-4(NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0601BG02

Formula

C₉₂H₁₆₁N₅O₄₄

Exact Mass

Calculate m/z

2040.051455

Sum Composition

Hex(3)-HexNAc(2)-NeuAc(2)-Cer 36:1;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)

WTDCOPYPWORXAQ-VYUMBVDESA-N

InChi (Click to copy)

InChI=1S/C92H161N5O44/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-62(114)97-51(52(109)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)46-128-86-73(121)72(120)76(59(43-102)131-86)134-87-74(122)82(140-91(89(124)125)37-53(110)63(93-47(3)105)80(138-91)67(115)55(112)39-98)78(61(45-104)132-87)136-85-66(96-50(6)108)79(70(118)58(42-101)130-85)137-88-75(123)83(77(60(44-103)133-88)135-84-65(95-49(5)107)71(119)69(117)57(41-100)129-84)141-92(90(126)127)38-54(111)64(94-48(4)106)81(139-92)68(116)56(113)40-99/h33,35,51-61,63-88,98-104,109-113,115-123H,7-32,34,36-46H2,1-6H3,(H,93,105)(H,94,106)(H,95,107)(H,96,108)(H,97,114)(H,124,125)(H,126,127)/b35-33+/t51-,52+,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-,91-,92-/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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC