LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuGcα2-3Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0601GU04

Formula

C₁₁₁H₁₉₅N₅O₅₇

Exact Mass

Calculate m/z

2510.2514

Sum Composition

Hex(6)-HexNAc(3)-NeuGc-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)

CJLPJLZHNMCABC-DQYSTMAISA-N

InChi (Click to copy)

InChI=1S/C111H195N5O57/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-69(133)115-56(57(130)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)51-154-104-87(147)85(145)95(67(49-125)163-104)168-107-88(148)97(77(137)61(43-119)158-107)169-102-73(113-54(4)128)82(142)93(65(47-123)161-102)166-108-90(150)99(80(140)68(164-108)52-155-101-72(112-53(3)127)81(141)92(64(46-122)160-101)165-106-89(149)98(78(138)62(44-120)157-106)171-105-86(146)84(144)76(136)60(42-118)156-105)170-103-74(114-55(5)129)83(143)94(66(48-124)162-103)167-109-91(151)100(79(139)63(45-121)159-109)173-111(110(152)153)40-58(131)71(116-70(134)50-126)96(172-111)75(135)59(132)41-117/h36,38,56-68,71-109,117-126,130-132,135-151H,6-35,37,39-52H2,1-5H3,(H,112,127)(H,113,128)(H,114,129)(H,115,133)(H,116,134)(H,152,153)/b38-36+/t56-,57+,58-,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,71+,72+,73+,74+,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-,111-/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](O)[C@H](O[C@]7(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[C@@H](O)C7)C(O)=O)[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