LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3Galβ1-4GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0601ES04

Formula

C₁₁₁H₁₉₅N₅O₅₅

Exact Mass

Calculate m/z

2478.26157

Sum Composition

Hex(5)-HexNAc(3)-Fuc-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)

JVLRIERDBCATFX-PQBJOZDZSA-N

InChi (Click to copy)

InChI=1S/C111H195N5O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-70(133)116-58(59(130)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)52-152-104-86(145)84(143)93(68(50-124)161-104)164-107-87(146)97(77(136)62(44-118)155-107)167-101-72(113-55(5)127)81(140)91(66(48-122)158-101)162-106-88(147)99(79(138)63(45-119)154-106)169-103-74(115-57(7)129)96(166-105-85(144)83(142)75(134)53(3)153-105)94(69(51-125)160-103)165-108-89(148)98(78(137)64(46-120)156-108)168-102-73(114-56(6)128)82(141)92(67(49-123)159-102)163-109-90(149)100(80(139)65(47-121)157-109)171-111(110(150)151)42-60(131)71(112-54(4)126)95(170-111)76(135)61(132)43-117/h38,40,53,58-69,71-109,117-125,130-132,134-149H,8-37,39,41-52H2,1-7H3,(H,112,126)(H,113,127)(H,114,128)(H,115,129)(H,116,133)(H,150,151)/b40-38+/t53-,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+/m1/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](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@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@]9(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C9)C(O)=O)[C@H]8O)[C@H](O)[C@H]7NC(=O)C)[C@H]6O)[C@H](O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[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