LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuGcα2-3Galβ1-4GlcNAcβ1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0601EQ04

Formula

C₁₀₅H₁₈₅N₅O₅₂

Exact Mass

Calculate m/z

2348.198575

Sum Composition

Hex(5)-HexNAc(3)-NeuGc-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)

RCRKFFBFMCHTJD-XNFHDXQOSA-N

InChi (Click to copy)

InChI=1S/C105H185N5O52/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-67(126)109-55(56(123)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)50-145-99-84(139)82(137)91(65(48-118)153-99)158-101-85(140)93(75(130)60(43-113)148-101)159-97-71(107-53(4)121)79(134)89(63(46-116)151-97)156-102-86(141)94(77(132)66(154-102)51-146-96-70(106-52(3)120)78(133)88(62(45-115)150-96)155-100-83(138)81(136)74(129)59(42-112)147-100)160-98-72(108-54(5)122)80(135)90(64(47-117)152-98)157-103-87(142)95(76(131)61(44-114)149-103)162-105(104(143)144)40-57(124)69(110-68(127)49-119)92(161-105)73(128)58(125)41-111/h36,38,55-66,69-103,111-119,123-125,128-142H,6-35,37,39-51H2,1-5H3,(H,106,120)(H,107,121)(H,108,122)(H,109,126)(H,110,127)(H,143,144)/b38-36+/t55-,56+,57-,58+,59+,60+,61+,62+,63+,64+,65+,66+,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]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[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@]7(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[C@@H](O)C7)C(O)=O)[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