LIPID MAPS

Structure Database (LMSD)

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Common Name

GalNAc-GD1a(d18:1/20:0)

Systematic Name

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

Synonyms

LM ID

LMSP0601BG03

Formula

C₉₄H₁₆₅N₅O₄₄

Exact Mass

Calculate m/z

2068.082755

Sum Composition

Hex(3)-HexNAc(2)-NeuAc(2)-Cer 38:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

JBHNLBKPNMWBRS-MWZOIAKSSA-N

InChi (Click to copy)

InChI=1S/C94H165N5O44/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-64(116)99-53(54(111)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)48-130-88-75(123)74(122)78(61(45-104)133-88)136-89-76(124)84(142-93(91(126)127)39-55(112)65(95-49(3)107)82(140-93)69(117)57(114)41-100)80(63(47-106)134-89)138-87-68(98-52(6)110)81(72(120)60(44-103)132-87)139-90-77(125)85(79(62(46-105)135-90)137-86-67(97-51(5)109)73(121)71(119)59(43-102)131-86)143-94(92(128)129)40-56(113)66(96-50(4)108)83(141-94)70(118)58(115)42-101/h35,37,53-63,65-90,100-106,111-115,117-125H,7-34,36,38-48H2,1-6H3,(H,95,107)(H,96,108)(H,97,109)(H,98,110)(H,99,116)(H,126,127)(H,128,129)/b37-35+/t53-,54+,55-,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-,88+,89-,90-,93-,94-/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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC