LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuGcα2-3Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0601GU02

Formula

C₁₀₇H₁₈₇N₅O₅₇

Exact Mass

Calculate m/z

2454.1888

Sum Composition

Hex(6)-HexNAc(3)-NeuGc-Cer 36:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

HCURNJALKFSLDF-WNGDNTMVSA-N

InChi (Click to copy)

InChI=1S/C107H187N5O57/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-65(129)111-52(53(126)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)47-150-100-83(143)81(141)91(63(45-121)159-100)164-103-84(144)93(73(133)57(39-115)154-103)165-98-69(109-50(4)124)78(138)89(61(43-119)157-98)162-104-86(146)95(76(136)64(160-104)48-151-97-68(108-49(3)123)77(137)88(60(42-118)156-97)161-102-85(145)94(74(134)58(40-116)153-102)167-101-82(142)80(140)72(132)56(38-114)152-101)166-99-70(110-51(5)125)79(139)90(62(44-120)158-99)163-105-87(147)96(75(135)59(41-117)155-105)169-107(106(148)149)36-54(127)67(112-66(130)46-122)92(168-107)71(131)55(128)37-113/h32,34,52-64,67-105,113-122,126-128,131-147H,6-31,33,35-48H2,1-5H3,(H,108,123)(H,109,124)(H,110,125)(H,111,129)(H,112,130)(H,148,149)/b34-32+/t52-,53+,54-,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,67+,68+,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-,104-,105-,107-/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]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC