LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))

Synonyms

LM ID

LMSP0601FK07

Formula

C₁₀₇H₁₈₇N₅O₅₁

Exact Mass

Calculate m/z

2358.21931

Sum Composition

Hex(5)-HexNAc(3)-NeuAc-Cer 42:2;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)

SPSNTNSHWUTBPK-LXXDTZSTSA-N

InChi (Click to copy)

InChI=1S/C107H187N5O51/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-70(129)112-58(59(126)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)53-146-101-84(139)83(138)92(69(52-121)154-101)158-104-87(142)96(78(133)64(47-116)149-104)161-99-73(110-56(5)124)81(136)90(67(50-119)152-99)156-102-85(140)94(76(131)62(45-114)147-102)159-98-72(109-55(4)123)80(135)89(66(49-118)151-98)155-103-86(141)95(77(132)63(46-115)148-103)160-100-74(111-57(6)125)82(137)91(68(51-120)153-100)157-105-88(143)97(79(134)65(48-117)150-105)163-107(106(144)145)43-60(127)71(108-54(3)122)93(162-107)75(130)61(128)44-113/h21-22,39,41,58-69,71-105,113-121,126-128,130-143H,7-20,23-38,40,42-53H2,1-6H3,(H,108,122)(H,109,123)(H,110,124)(H,111,125)(H,112,129)(H,144,145)/b22-21-,41-39+/t58-,59+,60-,61+,62+,63+,64+,65+,66+,67+,68+,69+,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](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(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC