LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Systematic Name

NeuAcα2-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0601FK04

Formula

C₁₀₅H₁₈₅N₅O₅₁

Exact Mass

Calculate m/z

2332.20366

Sum Composition

Hex(5)-HexNAc(3)-NeuAc-Cer 40:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

KFPJRDJEDFKDNH-NLMKCQRWSA-N

InChi (Click to copy)

InChI=1S/C105H185N5O51/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-68(127)110-56(57(124)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)51-144-99-82(137)81(136)90(67(50-119)152-99)156-102-85(140)94(76(131)62(45-114)147-102)159-97-71(108-54(5)122)79(134)88(65(48-117)150-97)154-100-83(138)92(74(129)60(43-112)145-100)157-96-70(107-53(4)121)78(133)87(64(47-116)149-96)153-101-84(139)93(75(130)61(44-113)146-101)158-98-72(109-55(6)123)80(135)89(66(49-118)151-98)155-103-86(141)95(77(132)63(46-115)148-103)161-105(104(142)143)41-58(125)69(106-52(3)120)91(160-105)73(128)59(126)42-111/h37,39,56-67,69-103,111-119,124-126,128-141H,7-36,38,40-51H2,1-6H3,(H,106,120)(H,107,121)(H,108,122)(H,109,123)(H,110,127)(H,142,143)/b39-37+/t56-,57+,58-,59+,60+,61+,62+,63+,64+,65+,66+,67+,69+,70+,71+,72+,73+,74-,75-,76-,77-,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92-,93-,94-,95-,96-,97-,98-,99+,100-,101-,102-,103-,105-/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](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@]9(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C9)C(O)=O)[C@H]8O)[C@H](O)[C@H]7NC(=O)C)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC