LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuGcα2-3Galβ1-4GlcNAcβ1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0601EQ05

Formula

C₁₀₇H₁₈₉N₅O₅₂

Exact Mass

Calculate m/z

2376.229875

Sum Composition

Hex(5)-HexNAc(3)-NeuGc-Cer 42:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

GBBUGUSQDJFTRZ-AZAYBXRNSA-N

InChi (Click to copy)

InChI=1S/C107H189N5O52/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-69(128)111-57(58(125)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)52-147-101-86(141)84(139)93(67(50-120)155-101)160-103-87(142)95(77(132)62(45-115)150-103)161-99-73(109-55(4)123)81(136)91(65(48-118)153-99)158-104-88(143)96(79(134)68(156-104)53-148-98-72(108-54(3)122)80(135)90(64(47-117)152-98)157-102-85(140)83(138)76(131)61(44-114)149-102)162-100-74(110-56(5)124)82(137)92(66(49-119)154-100)159-105-89(144)97(78(133)63(46-116)151-105)164-107(106(145)146)42-59(126)71(112-70(129)51-121)94(163-107)75(130)60(127)43-113/h38,40,57-68,71-105,113-121,125-127,130-144H,6-37,39,41-53H2,1-5H3,(H,108,122)(H,109,123)(H,110,124)(H,111,128)(H,112,129)(H,145,146)/b40-38+/t57-,58+,59-,60+,61+,62+,63+,64+,65+,66+,67+,68+,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)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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC