LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galα1-3Galβ1-4GlcNAcβ1-3(GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0505BW05

Formula

C₁₁₀H₁₉₅N₅O₅₃

Exact Mass

Calculate m/z

2434.27174

Sum Composition

Hex(6)-HexNAc(4)-Cer 42:1;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)

QDCYJEZIIOZDDR-XBMCUZDNSA-N

InChi (Click to copy)

InChI=1S/C110H195N5O53/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-70(130)115-58(59(129)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)52-149-105-88(144)86(142)96(68(51-124)159-105)164-109-90(146)98(78(134)63(46-119)155-109)166-102-72(112-55(4)126)82(138)93(65(48-121)156-102)161-107-89(145)97(77(133)62(45-118)153-107)165-103-73(113-56(5)127)84(140)95(67(50-123)157-103)163-110-92(148)100(80(136)69(160-110)53-150-101-71(111-54(3)125)81(137)75(131)60(43-116)151-101)167-104-74(114-57(6)128)83(139)94(66(49-122)158-104)162-108-91(147)99(79(135)64(47-120)154-108)168-106-87(143)85(141)76(132)61(44-117)152-106/h39,41,58-69,71-110,116-124,129,131-148H,7-38,40,42-53H2,1-6H3,(H,111,125)(H,112,126)(H,113,127)(H,114,128)(H,115,130)/b41-39+/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+,106+,107-,108-,109-,110-/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]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7NC(=O)C)[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@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)[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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC