LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galα1-3Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0505BU04

Formula

C₁₄₀H₂₄₄N₆O₇₈

Exact Mass

Calculate m/z

3257.531114

Sum Composition

Hex(10)-HexNAc(5)-Cer 40:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

DHRHBNOKFZQFRF-AVDLHKOPSA-N

InChi (Click to copy)

InChI=1S/C140H244N6O78/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-80(166)146-63(64(165)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)55-195-131-107(188)103(184)119(77(54-159)210-131)218-138-108(189)120(89(170)68(45-150)204-138)219-128-83(143-60(5)162)98(179)117(75(52-157)207-128)216-139-113(194)125(94(175)79(211-139)57-197-127-82(142-59(4)161)96(177)115(73(50-155)206-127)214-136-110(191)122(91(172)70(47-152)202-136)223-133-105(186)101(182)87(168)66(43-148)199-133)221-130-85(145-62(7)164)99(180)118(76(53-158)209-130)217-140-112(193)124(220-129-84(144-61(6)163)97(178)116(74(51-156)208-129)215-137-111(192)123(92(173)71(48-153)203-137)224-134-106(187)102(183)88(169)67(44-149)200-134)93(174)78(212-140)56-196-126-81(141-58(3)160)95(176)114(72(49-154)205-126)213-135-109(190)121(90(171)69(46-151)201-135)222-132-104(185)100(181)86(167)65(42-147)198-132/h38,40,63-79,81-140,147-159,165,167-194H,8-37,39,41-57H2,1-7H3,(H,141,160)(H,142,161)(H,143,162)(H,144,163)(H,145,164)(H,146,166)/b40-38+/t63-,64+,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-,137-,138-,139-,140-/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]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](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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC