LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3Galβ1-3GalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0601FM05

Formula

C₉₉H₁₇₆N₄O₄₅

Exact Mass

Calculate m/z

2141.160671

Sum Composition

Hex(4)-HexNAc(2)-Fuc-NeuAc-Cer 42:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

ZIQOJVHDHVJEJS-LSKJAKKYSA-N

InChi (Click to copy)

InChI=1S/C99H176N4O45/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-66(117)103-56(57(114)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)51-133-93-80(128)78(126)84(65(50-110)140-93)141-95-81(129)87(73(121)61(46-106)136-95)144-91-68(101-54(5)112)76(124)83(64(49-109)139-91)142-97-90(146-94-79(127)77(125)70(118)52(3)134-94)89(75(123)63(48-108)138-97)145-92-69(102-55(6)113)85(72(120)60(45-105)135-92)143-96-82(130)88(74(122)62(47-107)137-96)148-99(98(131)132)43-58(115)67(100-53(4)111)86(147-99)71(119)59(116)44-104/h39,41,52,56-65,67-97,104-110,114-116,118-130H,7-38,40,42-51H2,1-6H3,(H,100,111)(H,101,112)(H,102,113)(H,103,117)(H,131,132)/b41-39+/t52-,56+,57-,58+,59-,60-,61-,62-,63-,64-,65-,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+,99+/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](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]5NC(=O)C)[C@H]4O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC