LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3(GalNAcβ1-4)Galβ1-4GlcNAcβ1-6(GalNAcβ1-3Galα1-3)Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0601GX01

Formula

C₉₃H₁₆₃N₅O₄₆

Exact Mass

Calculate m/z

2086.056935

Sum Composition

Hex(4)-HexNAc(3)-NeuAc-Cer 34:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

YUWUAFCSHDOYDM-GFAIWXLGSA-N

InChi (Click to copy)

InChI=1S/C93H163N5O46/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-50(110)49(98-60(113)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)43-129-88-74(123)73(122)79(57(41-104)135-88)139-90-76(125)83(142-89-75(124)82(68(117)55(39-102)133-89)141-87-63(96-47(5)108)71(120)67(116)54(38-101)132-87)69(118)59(137-90)44-130-85-64(97-48(6)109)72(121)78(56(40-103)134-85)138-91-77(126)84(80(58(42-105)136-91)140-86-62(95-46(4)107)70(119)66(115)53(37-100)131-86)144-93(92(127)128)35-51(111)61(94-45(3)106)81(143-93)65(114)52(112)36-99/h31,33,49-59,61-91,99-105,110-112,114-126H,7-30,32,34-44H2,1-6H3,(H,94,106)(H,95,107)(H,96,108)(H,97,109)(H,98,113)(H,127,128)/b33-31+/t49-,50+,51-,52+,53+,54+,55+,56+,57+,58+,59+,61+,62+,63+,64+,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-,93-/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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC