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(d18:1/16:0)

Synonyms

LM ID

LMSP0505BU01

Formula

C₁₃₄H₂₃₂N₆O₇₈

Exact Mass

Calculate m/z

3173.437214

Sum Composition

Hex(10)-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)

XRSQJDJBAWWPLY-PNWIWGMKSA-N

InChi (Click to copy)

InChI=1S/C134H232N6O78/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-58(159)57(140-74(160)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)49-189-125-101(182)97(178)113(71(48-153)204-125)212-132-102(183)114(83(164)62(39-144)198-132)213-122-77(137-54(5)156)92(173)111(69(46-151)201-122)210-133-107(188)119(88(169)73(205-133)51-191-121-76(136-53(4)155)90(171)109(67(44-149)200-121)208-130-104(185)116(85(166)64(41-146)196-130)217-127-99(180)95(176)81(162)60(37-142)193-127)215-124-79(139-56(7)158)93(174)112(70(47-152)203-124)211-134-106(187)118(214-123-78(138-55(6)157)91(172)110(68(45-150)202-123)209-131-105(186)117(86(167)65(42-147)197-131)218-128-100(181)96(177)82(163)61(38-143)194-128)87(168)72(206-134)50-190-120-75(135-52(3)154)89(170)108(66(43-148)199-120)207-129-103(184)115(84(165)63(40-145)195-129)216-126-98(179)94(175)80(161)59(36-141)192-126/h32,34,57-73,75-134,141-153,159,161-188H,8-31,33,35-51H2,1-7H3,(H,135,154)(H,136,155)(H,137,156)(H,138,157)(H,139,158)(H,140,160)/b34-32+/t57-,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,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+,129-,130-,131-,132-,133-,134-/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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC