LIPID MAPS

Structure Database (LMSD)

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Common Name

trimeric Lex(d18:1/16:0)

Systematic Name

Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0505BB01

Formula

C₁₀₆H₁₈₆N₄O₅₅

Exact Mass

Calculate m/z

2395.188071

Sum Composition

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

ZUJRPROKPBDHKK-LYTBNAHGSA-N

InChi (Click to copy)

InChI=1S/C106H186N4O55/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-53(122)52(110-62(123)36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)45-144-99-82(140)77(135)86(58(41-115)155-99)156-104-83(141)93(70(128)55(38-112)149-104)163-97-64(108-50(7)120)91(161-101-79(137)74(132)67(125)47(4)146-101)88(60(43-117)153-97)158-106-85(143)95(72(130)57(40-114)151-106)165-98-65(109-51(8)121)92(162-102-80(138)75(133)68(126)48(5)147-102)89(61(44-118)154-98)159-105-84(142)94(71(129)56(39-113)150-105)164-96-63(107-49(6)119)90(160-100-78(136)73(131)66(124)46(3)145-100)87(59(42-116)152-96)157-103-81(139)76(134)69(127)54(37-111)148-103/h33,35,46-48,52-61,63-106,111-118,122,124-143H,9-32,34,36-45H2,1-8H3,(H,107,119)(H,108,120)(H,109,121)(H,110,123)/b35-33+/t46-,47-,48-,52+,53-,54-,55-,56-,57-,58-,59-,60-,61-,63-,64-,65-,66-,67-,68-,69+,70+,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+/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@H]8O)[C@H](O[C@H]8O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]8O)[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]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC