LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galα1-3Galβ1-4GlcNAcβ1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0505BT01

Formula

C₁₂₈H₂₂₂N₆O₇₃

Exact Mass

Calculate m/z

3011.384389

Sum Composition

Hex(9)-HexNAc(5)-Cer 34:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

GRCANTGOMXHFHX-NJZBUBNESA-N

InChi (Click to copy)

InChI=1S/C128H222N6O73/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-57(152)56(134-72(153)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)48-180-120-98(174)94(170)109(69(47-146)194-120)202-126-99(175)110(81(157)61(39-138)188-126)203-117-75(131-53(5)149)89(165)107(67(45-144)191-117)200-127-103(179)114(85(161)71(196-127)50-182-116-74(130-52(4)148)87(163)105(65(43-142)190-116)198-124-100(176)111(82(158)62(40-139)186-124)206-122-96(172)92(168)79(155)59(37-136)184-122)205-119-77(133-55(7)151)90(166)108(68(46-145)193-119)201-128-102(178)113(84(160)70(195-128)49-181-115-73(129-51(3)147)86(162)104(64(42-141)189-115)197-121-95(171)91(167)78(154)58(36-135)183-121)204-118-76(132-54(6)150)88(164)106(66(44-143)192-118)199-125-101(177)112(83(159)63(41-140)187-125)207-123-97(173)93(169)80(156)60(38-137)185-123/h32,34,56-71,73-128,135-146,152,154-179H,8-31,33,35-50H2,1-7H3,(H,129,147)(H,130,148)(H,131,149)(H,132,150)(H,133,151)(H,134,153)/b34-32+/t56-,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,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-,111-,112-,113-,114-,115+,116+,117-,118-,119-,120+,121-,122+,123+,124-,125-,126-,127-,128-/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]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC