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(d18:1/20:0)

Synonyms

LM ID

LMSP0505BU03

Formula

C₁₃₈H₂₄₀N₆O₇₈

Exact Mass

Calculate m/z

3229.499814

Sum Composition

Hex(10)-HexNAc(5)-Cer 38:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

OSAATDFRSWKRIH-MGGNZBCFSA-N

InChi (Click to copy)

InChI=1S/C138H240N6O78/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-78(164)144-61(62(163)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)53-193-129-105(186)101(182)117(75(52-157)208-129)216-136-106(187)118(87(168)66(43-148)202-136)217-126-81(141-58(5)160)96(177)115(73(50-155)205-126)214-137-111(192)123(92(173)77(209-137)55-195-125-80(140-57(4)159)94(175)113(71(48-153)204-125)212-134-108(189)120(89(170)68(45-150)200-134)221-131-103(184)99(180)85(166)64(41-146)197-131)219-128-83(143-60(7)162)97(178)116(74(51-156)207-128)215-138-110(191)122(218-127-82(142-59(6)161)95(176)114(72(49-154)206-127)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)91(172)76(210-138)54-194-124-79(139-56(3)158)93(174)112(70(47-152)203-124)211-133-107(188)119(88(169)67(44-149)199-133)220-130-102(183)98(179)84(165)63(40-145)196-130/h36,38,61-77,79-138,145-157,163,165-192H,8-35,37,39-55H2,1-7H3,(H,139,158)(H,140,159)(H,141,160)(H,142,161)(H,143,162)(H,144,164)/b38-36+/t61-,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,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-,129+,130+,131+,132+,133-,134-,135-,136-,137-,138-/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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC