LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3(GalNAcβ1-4)Galβ1-4GlcNAcβ1-6(GalNAcβ1-3Galα1-3)Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0601GX03

Formula

C₉₇H₁₇₁N₅O₄₆

Exact Mass

Calculate m/z

2142.119535

Sum Composition

Hex(4)-HexNAc(3)-NeuAc-Cer 38:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

CGHBKGBHQHQJMV-KFFYJLDYSA-N

InChi (Click to copy)

InChI=1S/C97H171N5O46/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-64(117)102-53(54(114)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)47-133-92-78(127)77(126)83(61(45-108)139-92)143-94-80(129)87(146-93-79(128)86(72(121)59(43-106)137-93)145-91-67(100-51(5)112)75(124)71(120)58(42-105)136-91)73(122)63(141-94)48-134-89-68(101-52(6)113)76(125)82(60(44-107)138-89)142-95-81(130)88(84(62(46-109)140-95)144-90-66(99-50(4)111)74(123)70(119)57(41-104)135-90)148-97(96(131)132)39-55(115)65(98-49(3)110)85(147-97)69(118)56(116)40-103/h35,37,53-63,65-95,103-109,114-116,118-130H,7-34,36,38-48H2,1-6H3,(H,98,110)(H,99,111)(H,100,112)(H,101,113)(H,102,117)(H,131,132)/b37-35+/t53-,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-/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]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(=O)C)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC