LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Systematic Name

NeuAcα2-3Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0601FR04

Formula

C₁₁₁H₁₉₅N₅O₅₆

Exact Mass

Calculate m/z

2494.256485

Sum Composition

Hex(6)-HexNAc(3)-NeuAc-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)

YXUFCLZNXQGXJH-SEAOKFJQSA-N

InChi (Click to copy)

InChI=1S/C111H195N5O56/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-70(133)116-57(58(130)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)51-153-104-87(146)85(144)95(68(50-125)162-104)167-107-88(147)97(77(136)62(44-119)157-107)168-102-73(114-55(5)128)82(141)93(66(48-123)160-102)165-108-90(149)99(80(139)69(163-108)52-154-101-72(113-54(4)127)81(140)92(65(47-122)159-101)164-106-89(148)98(78(137)63(45-120)156-106)170-105-86(145)84(143)76(135)61(43-118)155-105)169-103-74(115-56(6)129)83(142)94(67(49-124)161-103)166-109-91(150)100(79(138)64(46-121)158-109)172-111(110(151)152)41-59(131)71(112-53(3)126)96(171-111)75(134)60(132)42-117/h37,39,57-69,71-109,117-125,130-132,134-150H,7-36,38,40-52H2,1-6H3,(H,112,126)(H,113,127)(H,114,128)(H,115,129)(H,116,133)(H,151,152)/b39-37+/t57-,58+,59-,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,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)C)[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