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(d18:1/24:0)

Synonyms

LM ID

LMSP0505BT05

Formula

C₁₃₆H₂₃₈N₆O₇₃

Exact Mass

Calculate m/z

3123.509589

Sum Composition

Hex(9)-HexNAc(5)-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)

LQRJHHCUXOKEKV-NRKWVNFRSA-N

InChi (Click to copy)

InChI=1S/C136H238N6O73/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-80(161)142-64(65(160)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)56-188-128-106(182)102(178)117(77(55-154)202-128)210-134-107(183)118(89(165)69(47-146)196-134)211-125-83(139-61(5)157)97(173)115(75(53-152)199-125)208-135-111(187)122(93(169)79(204-135)58-190-124-82(138-60(4)156)95(171)113(73(51-150)198-124)206-132-108(184)119(90(166)70(48-147)194-132)214-130-104(180)100(176)87(163)67(45-144)192-130)213-127-85(141-63(7)159)98(174)116(76(54-153)201-127)209-136-110(186)121(92(168)78(203-136)57-189-123-81(137-59(3)155)94(170)112(72(50-149)197-123)205-129-103(179)99(175)86(162)66(44-143)191-129)212-126-84(140-62(6)158)96(172)114(74(52-151)200-126)207-133-109(185)120(91(167)71(49-148)195-133)215-131-105(181)101(177)88(164)68(46-145)193-131/h40,42,64-79,81-136,143-154,160,162-187H,8-39,41,43-58H2,1-7H3,(H,137,155)(H,138,156)(H,139,157)(H,140,158)(H,141,159)(H,142,161)/b42-40+/t64-,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,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+,129-,130+,131+,132-,133-,134-,135-,136-/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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC