LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3Galβ1-3(Fucα1-4)GlcNAcβ1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0601DN04

Formula

C₉₇H₁₇₂N₄O₄₅

Exact Mass

Calculate m/z

2113.129371

Sum Composition

Hex(4)-HexNAc(2)-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)

PUPQARRSIRFIAN-SMVFKCHNSA-N

InChi (Click to copy)

InChI=1S/C97H172N4O45/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-64(114)101-54(55(111)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)48-131-91-79(126)76(123)83(61(46-106)138-91)141-94-80(127)87(72(119)63(139-94)49-132-89-66(99-52(5)109)73(120)82(60(45-105)136-89)140-93-78(125)75(122)70(117)58(43-103)134-93)144-90-67(100-53(6)110)86(84(62(47-107)137-90)142-92-77(124)74(121)68(115)50(3)133-92)143-95-81(128)88(71(118)59(44-104)135-95)146-97(96(129)130)41-56(112)65(98-51(4)108)85(145-97)69(116)57(113)42-102/h37,39,50,54-63,65-95,102-107,111-113,115-128H,7-36,38,40-49H2,1-6H3,(H,98,108)(H,99,109)(H,100,110)(H,101,114)(H,129,130)/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+,97+/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]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)[C@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC