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(d18:1/22:0)

Synonyms

LM ID

LMSP0505BT04

Formula

C₁₃₄H₂₃₄N₆O₇₃

Exact Mass

Calculate m/z

3095.478289

Sum Composition

Hex(9)-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)

RFHAKIZMXIPAFN-QOXFUCMNSA-N

InChi (Click to copy)

InChI=1S/C134H234N6O73/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-78(159)140-62(63(158)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)54-186-126-104(180)100(176)115(75(53-152)200-126)208-132-105(181)116(87(163)67(45-144)194-132)209-123-81(137-59(5)155)95(171)113(73(51-150)197-123)206-133-109(185)120(91(167)77(202-133)56-188-122-80(136-58(4)154)93(169)111(71(49-148)196-122)204-130-106(182)117(88(164)68(46-145)192-130)212-128-102(178)98(174)85(161)65(43-142)190-128)211-125-83(139-61(7)157)96(172)114(74(52-151)199-125)207-134-108(184)119(90(166)76(201-134)55-187-121-79(135-57(3)153)92(168)110(70(48-147)195-121)203-127-101(177)97(173)84(160)64(42-141)189-127)210-124-82(138-60(6)156)94(170)112(72(50-149)198-124)205-131-107(183)118(89(165)69(47-146)193-131)213-129-103(179)99(175)86(162)66(44-143)191-129/h38,40,62-77,79-134,141-152,158,160-185H,8-37,39,41-56H2,1-7H3,(H,135,153)(H,136,154)(H,137,155)(H,138,156)(H,139,157)(H,140,159)/b40-38+/t62-,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-/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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC