LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galα1-3(NeuAcα2-3(GalNAcβ1-4)Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/26:0)

Synonyms

LM ID

LMSP0601GR06

Formula

C₉₅H₁₇₀N₄O₄₁

Exact Mass

Calculate m/z

2023.134061

Sum Composition

Hex(4)-HexNAc(2)-NeuAc-Cer 44:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

YSBUVBLBIRZYHR-NKGSIDRHSA-N

InChi (Click to copy)

InChI=1S/C95H170N4O41/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-66(112)99-56(57(109)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)51-127-90-79(122)77(120)83(63(49-104)132-90)136-92-80(123)86(138-91-78(121)76(119)72(115)61(47-102)130-91)73(116)65(134-92)52-128-88-69(98-55(5)108)75(118)82(62(48-103)131-88)135-93-81(124)87(84(64(50-105)133-93)137-89-68(97-54(4)107)74(117)71(114)60(46-101)129-89)140-95(94(125)126)44-58(110)67(96-53(3)106)85(139-95)70(113)59(111)45-100/h40,42,56-65,67-93,100-105,109-111,113-124H,6-39,41,43-52H2,1-5H3,(H,96,106)(H,97,107)(H,98,108)(H,99,112)(H,125,126)/b42-40+/t56-,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-,95-/m0/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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(=O)C)[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](O)[C@H]3NC(=O)C)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC