LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galβ1-3GalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0505AW04

Formula

C₁₀₀H₁₇₈N₄O₄₇

Exact Mass

Calculate m/z

2187.166151

Sum Composition

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

AQOPIAZWFYTBGP-AVYPOVIGSA-N

InChi (Click to copy)

InChI=1S/C100H178N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-64(117)104-54(55(116)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)49-134-95-81(131)78(128)86(63(48-112)143-95)145-99-83(133)89(72(122)59(44-108)139-99)149-92-65(101-51(4)113)74(124)84(61(46-110)141-92)144-98-82(132)88(71(121)58(43-107)138-98)148-93-66(102-52(5)114)75(125)85(62(47-111)142-93)146-100-91(151-96-79(129)76(126)68(118)50(3)135-96)90(73(123)60(45-109)140-100)150-94-67(103-53(6)115)87(70(120)57(42-106)136-94)147-97-80(130)77(127)69(119)56(41-105)137-97/h37,39,50,54-63,65-100,105-112,116,118-133H,7-36,38,40-49H2,1-6H3,(H,101,113)(H,102,114)(H,103,115)(H,104,117)/b39-37+/t50-,54+,55-,56-,57-,58-,59-,60-,61-,62-,63-,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+/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](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H]7NC(=O)C)[C@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](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