LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3Galβ1-4GlcNAcβ1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))

Synonyms

LM ID

LMSP0601EZ07

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

Classification

String Representations

InChiKey (Click to copy)

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